source: trunk/exports/cif_core.cpickle @ 3024

Last change on this file since 3024 was 1067, checked in by toby, 8 years ago

CIF updates

File size: 248.8 KB
Line 
1(dp1
2S'_diffrn_orient_refln_angle_omega'
3p2
4(dp3
5S'_type'
6p4
7S'numb'
8p5
9sS'_definition'
10p6
11S'              Diffractometer angles of a reflection used to define\n               the orientation matrix in degrees. See\n               _diffrn_orient_matrix_UB_ and\n               _diffrn_orient_refln_index_h, *_k and *_l.'
12p7
13ssS'_computing_cell_refinement'
14p8
15(dp9
16g4
17S'char'
18p10
19sg6
20S'              Software used in the processing of the data. Give the program\n               or package name and a brief reference.'
21p11
22ssS'_audit_contact_author_[]'
23p12
24(dp13
25g4
26S'null'
27p14
28sg6
29S'              Data items in the AUDIT_CONTACT_AUTHOR category record details\n               about the name and address of the author to be contacted\n               concerning the contents of this data block.'
30p15
31ssS'_refine_ls_d_res_low'
32p16
33(dp17
34S'_enumeration_range'
35p18
36S'0.0:'
37p19
38sg4
39S'numb'
40p20
41sg6
42S'              The largest value in angstroms of the interplanar spacings\n               of the reflections used in the refinement. This is called\n               the lowest resolution.'
43p21
44ssS'_publ_section_related_literature'
45p22
46(dp23
47g4
48S'char'
49p24
50sg6
51S'              The sections of a manuscript if submitted in parts. As\n               an alternative, see _publ_manuscript_text and\n               _publ_manuscript_processed.\n\n               The _publ_section_exptl_prep, _publ_section_exptl_refinement\n               and _publ_section_exptl_solution items are preferred for\n               separating the chemical preparation, refinement and structure\n               solution aspects of the experimental description.'
52p25
53ssS'_database_[]'
54p26
55(dp27
56g4
57S'null'
58p28
59sg6
60S'              Data items in the DATABASE category record details about the\n               database identifiers of the data block.\n\n               These data items are assigned by database managers and should\n               only appear in a CIF if they originate from that source.'
61p29
62ssS'_diffrn_reflns_transf_matrix_31'
63p30
64(dp31
65g4
66S'numb'
67p32
68sg6
69S"              Elements of the matrix used to transform the diffraction\n               reflection indices _diffrn_refln_index_h, *_k, *_l into the\n               _refln_index_h, *_k, *_l indices.\n                                          |11 12 13|\n                     (h k l) diffraction  |21 22 23|  =  (h' k' l')\n                                          |31 32 33|"
70p33
71ssS'_exptl_crystal_colour_lustre'
72p34
73(dp35
74S'_enumeration'
75p36
76(lp37
77S'metallic'
78p38
79aS'dull'
80p39
81aS'clear'
82p40
83asg4
84S'char'
85p41
86sg6
87S"             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."
88p42
89ssS'_diffrn_reflns_transf_matrix_33'
90p43
91(dp44
92g4
93g32
94sg6
95g33
96ssS'_diffrn_reflns_transf_matrix_32'
97p45
98(dp46
99g4
100g32
101sg6
102g33
103ssS'_journal_date_proofs_in'
104p47
105(dp48
106g4
107S'char'
108p49
109sg6
110S'              Data items specified by the journal staff.'
111p50
112ssS'_diffrn_radiation_probe'
113p51
114(dp52
115g36
116(lp53
117S'x-ray'
118p54
119aS'neutron'
120p55
121aS'electron'
122p56
123aS'gamma'
124p57
125asg4
126S'char'
127p58
128sg6
129S'             The nature of the radiation used (i.e. the name of the\n              subatomic particle or the region of the electromagnetic\n              spectrum). It is strongly recommended that this information\n              be given, so that the probe radiation can be simply determined.'
130p59
131ssS'_computing_structure_solution'
132p60
133(dp61
134g4
135g10
136sg6
137g11
138ssS'_atom_site_aniso_ratio'
139p62
140(dp63
141g18
142S'1.0:'
143p64
144sg4
145S'numb'
146p65
147sg6
148S'              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids.'
149p66
150ssS'_cell_reciprocal_angle_beta'
151p67
152(dp68
153g18
154S'0.0:180.0'
155p69
156sg4
157S'numb'
158p70
159sg6
160S'              The angles defining the reciprocal cell in degrees. These\n               are related to those in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc.'
161p71
162ssS'_exptl_absorpt_correction_T_min'
163p72
164(dp73
165g18
166S'0.0:1.0'
167p74
168sg4
169S'numb'
170p75
171sg6
172S'              The maximum and minimum transmission factors applied to the\n               diffraction pattern measured in this experiment. These\n               factors are also referred to as the absorption correction\n               A or 1/A*. As this value is the one that is applied to\n               the measured intensities, it includes the correction for\n               absorption by the specimen mount and diffractometer as well\n               as by the specimen itself.'
173p76
174ssS'_category_overview_[]'
175p77
176(dp78
177g4
178S'null'
179p79
180ssS'_atom_site_constraints'
181p80
182(dp81
183g4
184S'char'
185p82
186sg6
187S'              A description of the constraints applied to parameters at this\n               site during refinement. See also _atom_site_refinement_flags\n               and _refine_ls_number_constraints.'
188p83
189ssS'_diffrn_reflns_class_code'
190p84
191(dp85
192g4
193S'char'
194p86
195sg6
196S'              The code identifying a certain reflection class.'
197p87
198ssS'_cell_reciprocal_angle_gamma'
199p88
200(dp89
201g18
202g69
203sg4
204g70
205sg6
206g71
207ssS'_citation_editor_ordinal'
208p90
209(dp91
210g4
211S'char'
212p92
213sg6
214S"              This data name defines the order of the editor's name in the\n               list of editors of a citation."
215p93
216ssS'_valence_param_B'
217p94
218(dp95
219g4
220S'numb'
221p96
222sg6
223S'              The bond-valence parameter B used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R.'
224p97
225ssS'_publ_[]'
226p98
227(dp99
228g4
229S'null'
230p100
231sg6
232S'              Data items in the PUBL category are used when submitting a\n               manuscript for publication. They refer either to the paper as\n               a whole, or to specific named elements within a paper (such as\n               the title and abstract, or the Comment and Experimental\n               sections of Acta Crystallographica Section C). The data items\n               in the PUBL_BODY category should be used for the text\n               of other submissions. Typically, each journal will\n               supply a list of the specific items it requires in its Notes\n               for Authors.'
233p101
234ssS'_atom_type_scat_Cromer_Mann_b4'
235p102
236(dp103
237g4
238S'numb'
239p104
240sg6
241S'              The Cromer-Mann scattering-factor coefficients used to calculate\n               the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974). \n                     Vol. IV, Table 2.2B\n               or   International Tables for Crystallography (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5'
242p105
243ssS'_symmetry_space_group_name_Hall'
244p106
245(dp107
246g4
247S'char'
248p108
249sg6
250S'              Space-group symbol as described by Hall. This symbol gives the\n               space-group setting explicitly. Leave spaces between the separate\n               components of the symbol.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n               (1981), A37, 921.'
251p109
252ssS'_diffrn_radiation_wavelength_wt'
253p110
254(dp111
255g18
256S'0.0:1.0'
257p112
258sg4
259S'numb'
260p113
261sg6
262S'              The relative weight of a wavelength identified by the code\n               _diffrn_radiation_wavelength_id in the list of wavelengths.'
263p114
264ssS'_atom_type_scat_Cromer_Mann_b1'
265p115
266(dp116
267g4
268g104
269sg6
270g105
271ssS'_atom_type_scat_Cromer_Mann_b2'
272p117
273(dp118
274g4
275g104
276sg6
277g105
278ssS'_atom_type_scat_Cromer_Mann_b3'
279p119
280(dp120
281g4
282g104
283sg6
284g105
285ssS'_geom_hbond_site_symmetry_H'
286p121
287(dp122
288g4
289S'char'
290p123
291sg6
292S"              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the hydrogen bond. These\n               translations (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."
293p124
294ssS'_geom_hbond_angle_DHA'
295p125
296(dp126
297g4
298S'numb'
299p127
300sg6
301S'              Angle in degrees defined by the three sites\n               _geom_hbond_atom_site_label_D, *_H and *_A. The site at *_H\n               (the hydrogen atom participating in the interaction) is at\n               the apex of the angle.'
302p128
303ssS'_diffrn_special_details'
304p129
305(dp130
306g4
307S'char'
308p131
309sg6
310S'              Special details of the intensity-measurement process. Should\n               include information about source instability, crystal motion,\n               degradation and so on.'
311p132
312ssS'_citation_abstract_id_CAS'
313p133
314(dp134
315g4
316S'char'
317p135
318sg6
319S'              The Chemical Abstracts Service (CAS) abstract identifier;\n               relevant for journal articles.'
320p136
321ssS'_cell_special_details'
322p137
323(dp138
324g4
325S'char'
326p139
327sg6
328S'              A description of special aspects of the cell choice, noting\n               possible alternative settings.'
329p140
330ssS'_geom_hbond_[]'
331p141
332(dp142
333g4
334S'null'
335p143
336sg6
337S'              Data items in the GEOM_HBOND category record details about\n               hydrogen bonds as calculated from the ATOM,\n               CELL and SYMMETRY data.'
338p144
339ssS'_atom_type_scat_source'
340p145
341(dp146
342g4
343S'char'
344p147
345sg6
346S'              Reference to source of scattering factors or scattering lengths\n               used for this atom type.'
347p148
348ssS'_refln_wavelength_id'
349p149
350(dp150
351g4
352S'char'
353p151
354sg6
355S'              Code identifying the wavelength in the _diffrn_radiation_ list.\n               See _diffrn_radiation_wavelength_id.'
356p152
357ssS'_diffrn_orient_matrix_[]'
358p153
359(dp154
360g4
361S'null'
362p155
363sg6
364S'              Data items in the DIFFRN_ORIENT_MATRIX category record details\n               about the orientation matrix used in the measurement of the\n               diffraction intensities.'
365p156
366ssS'_exptl_crystal_size_min'
367p157
368(dp158
369g18
370S'0.0:'
371p159
372sg4
373S'numb'
374p160
375sg6
376S'              The maximum, medial and minimum dimensions in millimetres of\n               the crystal. If the crystal is a sphere, then the *_rad item is\n               its radius. If the crystal is a cylinder, then the *_rad item\n               is its radius and the *_length item is its length. These may\n               appear in a list with _exptl_crystal_id if multiple crystals\n               are used in the experiment.'
377p161
378ssS'_chemical_conn_atom_number'
379p162
380(dp163
381g18
382S'1:'
383p164
384sg4
385S'numb'
386p165
387sg6
388S'              The chemical sequence number to be associated with this atom.'
389p166
390ssS'_refln_sint/lambda'
391p167
392(dp168
393g18
394S'0.0:'
395p169
396sg4
397S'numb'
398p170
399sg6
400S'              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection.'
401p171
402ssS'_chemical_conn_atom_NH'
403p172
404(dp173
405g18
406S'0:'
407p174
408sg4
409S'numb'
410p175
411sg6
412S'              The total number of hydrogen atoms attached to this atom,\n               regardless of whether they are included in the refinement or\n               the _atom_site_ list. This number will be the same as\n               _atom_site_attached_hydrogens only if none of the hydrogen\n               atoms appear in the _atom_site_ list.'
413p176
414ssS'_refln_symmetry_epsilon'
415p177
416(dp178
417g18
418S'1:48'
419p179
420sg4
421S'numb'
422p180
423sg6
424S'              The symmetry reinforcement factor corresponding to the number of\n               times the reflection indices are generated identically from the\n               space-group symmetry operations.'
425p181
426ssS'_exptl_crystal_face_index_l'
427p182
428(dp183
429g4
430S'numb'
431p184
432sg6
433S'              Miller indices of the crystal face associated with the value\n               _exptl_crystal_face_perp_dist.'
434p185
435ssS'_exptl_crystal_face_index_k'
436p186
437(dp187
438g4
439g184
440sg6
441g185
442ssS'_exptl_crystal_face_index_h'
443p188
444(dp189
445g4
446g184
447sg6
448g185
449ssS'_chemical_formula_[]'
450p190
451(dp191
452g4
453S'null'
454p192
455sg6
456S"              _chemical_formula_ items specify the composition and chemical\n              properties of the compound. The formula data items must agree\n              with those that specify the density, unit-cell and Z values.\n\n              The following rules apply to the construction of the data items\n              _chemical_formula_analytical, *_structural and *_sum. For the\n              data item *_moiety, the formula construction is broken up into\n              residues or moieties, i.e. groups of atoms that form a molecular\n              unit or molecular ion. The  rules given below apply within each\n              moiety but different requirements apply to the way that moieties\n              are connected (see _chemical_formula_moiety).\n\n              (1) Only recognized element symbols may be used.\n\n              (2) Each element symbol is followed by a 'count' number. A\n                 count of '1' may be omitted.\n\n              (3) A space or parenthesis must separate each cluster of (element\n                 symbol + count).\n\n              (4) Where a group of elements is enclosed in parentheses, the\n                 multiplier for the group must follow the closing parenthesis.\n                 That is, all element and group multipliers are assumed to be\n                 printed as subscripted numbers. (An exception to this rule\n                 exists for *_moiety formulae where pre- and post-multipliers\n                 are permitted for molecular units.)\n\n              (5) Unless the elements are ordered in a manner that corresponds\n                 to their chemical structure, as in\n                 _chemical_formula_structural, the order of the elements within\n                 any group or moiety depends on whether carbon is present or\n                 not. If carbon is present, the order should be: C, then H,\n                 then the other elements in alphabetical order of their\n                 symbol. If carbon is not present, the elements are listed\n                 purely in alphabetical order of their symbol. This is the\n                 'Hill' system used by Chemical Abstracts. This ordering is\n                 used in _chemical_formula_moiety and _chemical_formula_sum."
457p193
458ssS'_cell_length_a'
459p194
460(dp195
461g18
462S'0.0:'
463p196
464sg4
465S'numb'
466p197
467sg6
468S'              Unit-cell lengths in angstroms corresponding to the structure\n               reported. The values of _refln_index_h, *_k, *_l must\n               correspond to the cell defined by these values and _cell_angle_\n               values. The values of _diffrn_refln_index_h, *_k, *_l may not\n               correspond to these values if a cell transformation took place\n               following the measurement of the diffraction intensities. See\n               also _diffrn_reflns_transf_matrix_.'
469p198
470ssS'_atom_site_thermal_displace_type'
471p199
472(dp200
473g36
474(lp201
475S'Uani'
476p202
477aS'Uiso'
478p203
479aS'Uovl'
480p204
481aS'Umpe'
482p205
483aS'Bani'
484p206
485aS'Biso'
486p207
487aS'Bovl'
488p208
489asg4
490S'char'
491p209
492sg6
493S'              A standard code used to describe the type of atomic displacement\n               parameters used for the site.'
494p210
495sS'_enumeration_detail'
496p211
497(lp212
498S'anisotropic Uij'
499p213
500aS'isotropic U'
501p214
502aS'overall U'
503p215
504aS'multipole expansion U'
505p216
506aS'anisotropic Bij'
507p217
508aS'isotropic B'
509p218
510aS'overall B'
511p219
512assS'_publ_body_label'
513p220
514(dp221
515g4
516S'char'
517p222
518sg6
519S'              Code identifying the section of text. The combination of this\n               with _publ_body_element must be unique.'
520p223
521ssS'_journal_paper_doi'
522p224
523(dp225
524g4
525g49
526sg6
527g50
528ssS'_exptl_crystal_description'
529p226
530(dp227
531g4
532S'char'
533p228
534sg6
535S'              A description of the quality and habit of the crystal.\n               The crystal dimensions should not normally be reported here;\n               use instead _exptl_crystal_size_ for the gross dimensions of\n               the crystal and _exptl_crystal_face_ to describe the\n               relationship between individual faces.'
536p229
537ssS'_diffrn_attenuator_[]'
538p230
539(dp231
540g4
541S'null'
542p232
543sg6
544S'              Data items in the DIFFRN_ATTENUATOR category record details\n               about the diffraction attenuator scales employed.'
545p233
546ssS'_cell_length_b'
547p234
548(dp235
549g18
550g196
551sg4
552g197
553sg6
554g198
555ssS'_citation_book_publisher_city'
556p236
557(dp237
558g4
559S'char'
560p238
561sg6
562S'              The location of the publisher of the citation; relevant\n               for books or book chapters.'
563p239
564ssS'_atom_site_refinement_flags_adp'
565p240
566(dp241
567g36
568(lp242
569S'.'
570aS'T'
571aS'U'
572aS'TU'
573p243
574asg4
575S'char'
576p244
577sg6
578S'              A code which indicates the refinement restraints or constraints\n               applied to the atomic displacement parameters of this site.'
579p245
580sg211
581(lp246
582S'no constraints on atomic displacement parameters'
583p247
584aS'special-position constraints on atomic displacement parameters'
585p248
586aS'Uiso or Uij restraint (rigid bond)'
587p249
588aS'both constraints applied'
589p250
590assS'_geom_hbond_site_symmetry_D'
591p251
592(dp252
593g4
594g123
595sg6
596g124
597ssS'_refln_scale_group_code'
598p253
599(dp254
600g4
601S'char'
602p255
603sg6
604S'              Code identifying the structure-factor scale. This code must\n               correspond to one of the _reflns_scale_group_code values.'
605p256
606ssS'_diffrn_standards_decay_%'
607p257
608(dp258
609g18
610S':100'
611p259
612sg4
613S'numb'
614p260
615sg6
616S'              The percentage decrease in the mean\n               intensity of the set of standard reflections measured at the\n               start of the measurement process and at the finish.  This value\n               usually affords a measure of the overall decay in crystal\n               quality during the diffraction measurement process.  Negative\n               values are used in exceptional instances where the final\n               intensities are greater than the initial ones.  If no\n               measurable decay has occurred, the standard uncertainty should\n               be quoted to indicate the maximum possible value the decay\n               might have.  A range of 3 standard uncertainties is considered\n               possible.  Thus 0.0(1) would indicate a decay of less than\n               0.3% or an enhancement of less than 0.3%.'
617p261
618ssS'_refine_ls_extinction_coef'
619p262
620(dp263
621g4
622S'numb'
623p264
624sg6
625S"              The extinction coefficient used to calculate the correction\n               factor applied to the structure-factor data. The nature of the\n               extinction coefficient is given in the definitions of\n               _refine_ls_extinction_expression and\n               _refine_ls_extinction_method.\n\n               For the 'Zachariasen' method it is the r* value; for the\n               'Becker-Coppens type 1 isotropic' method it is the 'g' value\n               and for 'Becker-Coppens type 2 isotropic' corrections it is\n               the 'rho' value. Note that the magnitude of these values is\n               usually of the order of 10000.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-147, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."
626p265
627ssS'_chemical_absolute_configuration'
628p266
629(dp267
630g36
631(lp268
632S'rm'
633p269
634aS'ad'
635p270
636aS'rmad'
637p271
638aS'syn'
639p272
640aS'unk'
641p273
642aS'.'
643asg4
644S'char'
645p274
646sg6
647S'              Necessary conditions for the assignment of\n               _chemical_absolute_configuration are given by H. D. Flack and\n               G. Bernardinelli (1999, 2000).\n\n               Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,\n                       908-915. (http://www.iucr.org/paper?sh0129)\n                    Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.\n                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)'
648p275
649sg211
650(lp276
651S'                                        Absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration.'
652p277
653aS'                                        Absolute configuration established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal.'
654p278
655aS'                                        Absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration and confirmed by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal.'
656p279
657aS'                                        Absolute configuration has not been\n                                         established by anomalous-dispersion\n                                         effects in diffraction measurements on\n                                         the crystal. The enantiomer has been\n                                         assigned by reference to an unchanging\n                                         chiral centre in the synthetic\n                                         procedure.'
658p280
659aS'                                        Absolute configuration is unknown,\n                                         there being no firm chemical evidence\n                                         for its assignment to hand and it\n                                         having not been established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal. An arbitrary choice of\n                                         enantiomer has been made.'
660p281
661aS'Inapplicable.'
662p282
663assS'_publ_section_references'
664p283
665(dp284
666g4
667g24
668sg6
669g25
670ssS'_atom_sites_fract_tran_matrix_12'
671p285
672(dp286
673g4
674S'numb'
675p287
676sg6
677S"              Matrix elements used to transform Cartesian coordinates in\n               the ATOM_SITE category to fractional coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes. The 3 x 1 translation is\n               defined in _atom_sites_fract_tran_vector_.\n                 x'                   |11 12 13|      x                 | 1 |\n               ( y' ) fractional  =   |21 22 23|    ( y ) Cartesian  +  | 2 |\n                 z'                   |31 32 33|      z                 | 3 |"
678p288
679ssS'_reflns_shell_Rmerge_I_all'
680p289
681(dp290
682g18
683S'0.0:'
684p291
685sg4
686S'numb'
687p292
688sg6
689S'              The value of Rmerge(I) for all reflections in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection.'
690p293
691ssS'_publ_section_exptl_prep'
692p294
693(dp295
694g4
695g24
696sg6
697g25
698ssS'_refine_ls_wR_factor_gt'
699p296
700(dp297
701g18
702S'0.0:'
703p298
704sg4
705S'numb'
706p299
707sg6
708S'              Weighted residual factors for significantly intense reflections\n               (satisfying _reflns_threshold_expression) included in the\n               refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low.  See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections'
709p300
710ssS'_exptl_crystal_colour_primary'
711p301
712(dp302
713g36
714(lp303
715S'colourless'
716p304
717aS'white'
718p305
719aS'black'
720p306
721aS'gray'
722p307
723aS'brown'
724p308
725aS'red'
726p309
727aS'pink'
728p310
729aS'orange'
730p311
731aS'yellow'
732p312
733aS'green'
734p313
735aS'blue'
736p314
737aS'violet'
738p315
739asg4
740S'char'
741p316
742sg6
743S"             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."
744p317
745ssS'_geom_torsion_[]'
746p318
747(dp319
748g4
749S'null'
750p320
751sg6
752S'              Data items in the GEOM_TORSION category record details about\n               interatomic torsion angles as calculated from\n               the ATOM, CELL and SYMMETRY data.'
753p321
754ssS'_reflns_limit_h_min'
755p322
756(dp323
757g4
758S'numb'
759p324
760sg6
761S'              Miller indices limits for the reported reflections. These need\n               not be the same as the _diffrn_reflns_limit_ values.'
762p325
763ssS'_reflns_observed_criterion'
764p326
765(dp327
766g4
767S'char'
768p328
769sg6
770S"              The criterion used to classify a reflection as 'observed'. This\n               criterion is usually expressed in terms of a sigma(I) or sigma(F)\n               threshold."
771p329
772ssS'_refine_ls_hydrogen_treatment'
773p330
774(dp331
775g36
776(lp332
777S'refall'
778p333
779aS'refxyz'
780p334
781aS'refU'
782p335
783aS'noref'
784p336
785aS'constr'
786p337
787aS'hetero'
788p338
789aS'heteroxyz'
790p339
791aS'heteroU'
792p340
793aS'heteronoref'
794p341
795aS'hetero-mixed'
796p342
797aS'heteroxyz-mixed'
798p343
799aS'heteroU-mixed'
800p344
801aS'heteronoref-mixed'
802p345
803aS'mixed'
804p346
805aS'undef'
806p347
807asg4
808S'char'
809p348
810sg6
811S'              Treatment of hydrogen atoms in the least-squares refinement.'
812p349
813sg211
814(lp350
815S'refined all H-atom parameters'
816p351
817aS'refined H-atom coordinates only'
818p352
819aS"refined H-atom U's only"
820p353
821aS'no refinement of H-atom parameters'
822p354
823aS'H-atom parameters constrained'
824p355
825aS'                                         H-atom parameters constrained for\n                                          H on C, all H-atom parameters refined\n                                          for H on heteroatoms'
826p356
827aS'                                         H-atom parameters constrained for\n                                          H on C, refined H-atom coordinates\n                                          only for H on heteroatoms'
828p357
829aS"                                         H-atom parameters constrained for\n                                          H on C, refined H-atom U's only\n                                          for H on heteroatoms"
830p358
831aS'                                         H-atom parameters constrained for\n                                          H on C, no refinement of H-atom\n                                          parameters for H on heteroatoms'
832p359
833aS'                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, all\n                                          H-atom parameters refined\n                                          for H on remaining heteroatoms'
834p360
835aS'                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, refined\n                                          H-atom coordinates only\n                                          for H on remaining heteroatoms'
836p361
837aS"                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, refined\n                                          H-atom U's only for H on remaining\n                                          heteroatoms"
838p362
839aS'                                         H-atom parameters constrained for H\n                                          on C and some heteroatoms, no\n                                          refinement of H-atom parameters\n                                          for H on remaining heteroatoms'
840p363
841aS'some constrained, some independent'
842p364
843aS'H-atom parameters not defined'
844p365
845assS'_diffrn_orient_refln_angle_phi'
846p366
847(dp367
848g4
849g5
850sg6
851g7
852ssS'_exptl_crystal_id'
853p368
854(dp369
855g4
856S'char'
857p370
858sg6
859S'              Code identifying each crystal if multiple crystals are used. It\n               is used to link with _diffrn_refln_crystal_id in the intensity\n               measurements and with _refln_crystal_id in the _refln_ list.'
860p371
861ssS'_publ_section_introduction'
862p372
863(dp373
864g4
865g24
866sg6
867g25
868ssS'_atom_type_number_in_cell'
869p374
870(dp375
871g18
872S'0:'
873p376
874sg4
875S'numb'
876p377
877sg6
878S'              Total number of atoms of this atom type in the unit cell.'
879p378
880ssS'_audit_link_block_description'
881p379
882(dp380
883g4
884S'char'
885p381
886sg6
887S'              A textual description of the relationship of the referenced\n               data block to the current one.'
888p382
889ssS'_refine_ls_abs_structure_Flack'
890p383
891(dp384
892g18
893S'0.0:1.0'
894p385
895sg4
896S'numb'
897p386
898sg6
899S"              The measure of absolute structure as defined by Flack (1983).\n\n               For centrosymmetric structures, the only permitted value, if the\n               data name is present, is 'inapplicable', represented by '.' .\n\n               For noncentrosymmetric structures, the value must lie in the\n               99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a\n               standard uncertainty (e.s.d.) u must be supplied. The\n               _enumeration_range of 0.0:1.0 is correctly interpreted as\n               meaning (0.0 - 3u) =< x =< (1.0 + 3u).\n\n               Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."
900p387
901ssS'_atom_site_disorder_group'
902p388
903(dp389
904g4
905S'char'
906p390
907sg6
908S'              A code which identifies a group of positionally disordered atom\n               sites that are locally simultaneously occupied. Atoms that are\n               positionally disordered over two or more sites (e.g. the hydrogen\n               atoms of a methyl group that exists in two orientations) can\n               be assigned to two or more groups. Sites belonging to the same\n               group are simultaneously occupied, but those belonging to\n               different groups are not. A minus prefix (e.g. "-1") is used to\n               indicate sites disordered about a special position.'
909p391
910ssS'_refln_B_calc'
911p392
912(dp393
913g4
914S'numb'
915p394
916sg6
917S'              The calculated and measured structure-factor component B\n               (in electrons for X-ray diffraction).\n\n               B =|F|sin(phase)'
918p395
919ssS'_citation_special_details'
920p396
921(dp397
922g4
923S'char'
924p398
925sg6
926S'              A description of special aspects of the relationship\n               of the contents of the data block to the literature item cited.'
927p399
928ssS'_reflns_special_details'
929p400
930(dp401
931g4
932S'char'
933p402
934sg6
935S'              Description of the properties of the reported reflection list\n               that are not given in other data items.  In particular, this\n               should include information about the averaging (or not) of\n               symmetry-equivalent reflections including Friedel pairs.'
936p403
937ssS'_refln_phase_meas'
938p404
939(dp405
940g4
941S'numb'
942p406
943sg6
944S'              The measured structure-factor phase in degrees.'
945p407
946ssS'_space_group_crystal_system'
947p408
948(dp409
949g36
950(lp410
951S'triclinic'
952p411
953aS'monoclinic'
954p412
955aS'orthorhombic'
956p413
957aS'tetragonal'
958p414
959aS'trigonal'
960p415
961aS'hexagonal'
962p416
963aS'cubic'
964p417
965asg4
966S'char'
967p418
968sg6
969S'              The name of the system of geometric crystal classes of space\n               groups (crystal system) to which the space group belongs.\n               Note that rhombohedral space groups belong to the\n               trigonal system.'
970p419
971ssS'_chemical_enantioexcess_bulk'
972p420
973(dp421
974g18
975S'0.0:1.0'
976p422
977sg4
978S'numb'
979p423
980sg6
981S'              The enantioexcess of the bulk material from which the \n               crystals were grown. A value of 0.0 indicates the\n               racemate. A value of 1.0 indicates that the compound\n               is enantiomerically pure.\n\n               Enantioexcess is defined in the IUPAC Recommendations\n               (Moss et al., 1996). The composition of the crystal\n               and bulk must be the same.\n\n               Ref: Moss G. P. et al. (1996). Basic Terminology of\n                    Stereochemistry. Pure Appl. Chem., 68, 2193-2222.\n                    http://www.chem.qmul.ac.uk/iupac/stereo/index.html '
982p424
983ssS'_refine_ls_wR_factor_ref'
984p425
985(dp426
986g18
987S'0.0:'
988p427
989sg4
990S'numb'
991p428
992sg6
993S'              Weighted residual factors for all reflections included in the\n               refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low.  See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections'
994p429
995ssS'_diffrn_refln_angle_phi'
996p430
997(dp431
998g4
999S'numb'
1000p432
1001sg6
1002S'              The diffractometer angles of a reflection in degrees. These\n               correspond to the specified orientation matrix and the original\n               measured cell before any subsequent cell transformations.'
1003p433
1004ssS'_reflns_shell_number_measured_gt'
1005p434
1006(dp435
1007g18
1008S'0.0:'
1009p436
1010sg4
1011S'numb'
1012p437
1013sg6
1014S'              The number of significantly intense reflections\n               (see _reflns_threshold_expression) measured for this\n               resolution shell.'
1015p438
1016ssS'_diffrn_refln_angle_kappa'
1017p439
1018(dp440
1019g4
1020g432
1021sg6
1022g433
1023ssS'_diffrn_reflns_point_group_measured_fraction_full'
1024p441
1025(dp442
1026g18
1027S'0.95:1.0'
1028p443
1029sg4
1030S'numb'
1031p444
1032sg6
1033S'              Fraction of crystal point-group unique reflections (i.e.\n               symmetry-independent in the crystal point group) measured\n               out to the resolution given in _diffrn_reflns_resolution_full\n               or _diffrn_reflns_theta_full. For space groups that do not\n               contain a centre of symmetry the reflections h,k,l and\n               -h,-k,-l are independent. This number should not be less\n               than 0.95, since it represents the fraction of reflections\n               measured in the part of the diffraction pattern that is\n               essentially complete.'
1034p445
1035ssS'_atom_site_Wyckoff_symbol'
1036p446
1037(dp447
1038g4
1039S'char'
1040p448
1041sg6
1042S'              The Wyckoff symbol (letter) as listed in the space-group tables\n               of International Tables for Crystallography Vol. A (2002).'
1043p449
1044ssS'_atom_sites_special_details'
1045p450
1046(dp451
1047g4
1048S'char'
1049p452
1050sg6
1051S'              Additional information about the atomic coordinates not coded\n               elsewhere in the CIF.'
1052p453
1053ssS'_diffrn_ambient_pressure'
1054p454
1055(dp455
1056g18
1057S'0.0:'
1058p456
1059sg4
1060S'numb'
1061p457
1062sg6
1063S'              The mean hydrostatic pressure in kilopascals at which the\n               intensities were measured.'
1064p458
1065ssS'_chemical_enantioexcess_bulk_technique'
1066p459
1067(dp460
1068g36
1069(lp461
1070S'OA'
1071p462
1072aS'CD'
1073p463
1074aS'EC'
1075p464
1076aS'other'
1077p465
1078asg4
1079S'char'
1080p466
1081sg6
1082S'              The experimental technique used to determine the\n               enantioexcess of the bulk compound.'
1083p467
1084sg211
1085(lp468
1086S'                                     Enantioexcess determined by\n                                      measurement of the specific rotation\n                                      of the optical activity of the bulk\n                                      compound in solution.'
1087p469
1088aS'                                     Enantioexcess determined by\n                                      measurement of the visible/near UV\n                                      circular dichroism spectrum of the\n                                      bulk compound in solution.'
1089p470
1090aS'                                     Enantioexcess determined by\n                                      enantioselective chromatography of\n                                      the bulk compound in solution.'
1091p471
1092aS'                                     Enantioexcess determined by \n                                      a technique not included elsewhere\n                                      in this list.'
1093p472
1094assS'_valence_ref_[]'
1095p473
1096(dp474
1097g4
1098S'null'
1099p475
1100sg6
1101S'              Data items in the VALENCE_REF category list the references\n               from which the bond-valence parameters have been taken.'
1102p476
1103ssS'_journal_date_from_coeditor'
1104p477
1105(dp478
1106g4
1107g49
1108sg6
1109g50
1110ssS'_diffrn_detector_type'
1111p479
1112(dp480
1113g4
1114S'char'
1115p481
1116sg6
1117S'              The make, model or name of the detector device used.'
1118p482
1119ssS'_geom_torsion_atom_site_label_4'
1120p483
1121(dp484
1122g4
1123S'char'
1124p485
1125sg6
1126S'              The labels of the four atom sites which define the torsion angle\n               specified by _geom_torsion. These must match codes specified as\n               _atom_site_label in the atom list. The torsion-angle definition\n               should be that of Klyne and Prelog. The vector direction\n               *_label_2 to *_label_3 is the viewing direction, and the torsion\n               angle is the angle of twist required to superimpose the\n               projection of the vector between site 2 and site 1 onto the\n               projection of the vector between site 3 and site 4. Clockwise\n               torsions are positive, anticlockwise torsions are negative.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.'
1127p486
1128ssS'_geom_torsion_atom_site_label_1'
1129p487
1130(dp488
1131g4
1132g485
1133sg6
1134g486
1135ssS'_geom_torsion_atom_site_label_3'
1136p489
1137(dp490
1138g4
1139g485
1140sg6
1141g486
1142ssS'_geom_torsion_atom_site_label_2'
1143p491
1144(dp492
1145g4
1146g485
1147sg6
1148g486
1149ssS'_diffrn_scale_group_I_net'
1150p493
1151(dp494
1152g18
1153S'0.0:'
1154p495
1155sg4
1156S'numb'
1157p496
1158sg6
1159S'              The scale for a specific measurement group which is to be\n               multiplied with the net intensity to place all intensities\n               in the _diffrn_refln_ or _refln_ list on a common scale.'
1160p497
1161ssS'_diffrn_refln_scan_width'
1162p498
1163(dp499
1164g18
1165S'0.0:90.0'
1166p500
1167sg4
1168S'numb'
1169p501
1170sg6
1171S'              The scan width in degrees of the scan mode defined by the code\n               _diffrn_refln_scan_mode.'
1172p502
1173ssS'_atom_site_aniso_B_12'
1174p503
1175(dp504
1176g4
1177S'numb'
1178p505
1179sg6
1180S'              These are the standard anisotropic atomic displacement\n               components in angstroms squared which appear in the \n               structure-factor term\n\n               T = exp{-(1/4) sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred.'
1181p506
1182ssS'_chemical_formula_weight'
1183p507
1184(dp508
1185g18
1186S'1.0:'
1187p509
1188sg4
1189S'numb'
1190p510
1191sg6
1192S'              Formula mass in daltons. This mass should correspond to the\n               formulae given under _chemical_formula_structural, *_iupac,\n               *_moiety or *_sum and, together with the Z value and cell\n               parameters, should yield the density given as\n               _exptl_crystal_density_diffrn.'
1193p511
1194ssS'_atom_site_U_equiv_geom_mean'
1195p512
1196(dp513
1197g18
1198S'0.0:'
1199p514
1200sg4
1201S'numb'
1202p515
1203sg6
1204S'              Equivalent isotropic atomic displacement parameter, U(equiv),\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               U(equiv) = (U~i~ U~j~ U~k~)^1/3^\n\n               U~n~  = the principal components of the orthogonalized U^ij^'
1205p516
1206ssS'_valence_ref_id'
1207p517
1208(dp518
1209g4
1210S'char'
1211p519
1212sg6
1213S'              An identifier for items in this category. Parent of\n               _valence_param_ref_id, which must have the same value.'
1214p520
1215ssS'_journal_suppl_publ_number'
1216p521
1217(dp522
1218g4
1219g49
1220sg6
1221g50
1222ssS'_diffrn_detector_details'
1223p523
1224(dp524
1225g4
1226S'char'
1227p525
1228sg6
1229S'              A description of special aspects of the radiation detector.'
1230p526
1231ssS'_publ_body_element'
1232p527
1233(dp528
1234g36
1235(lp529
1236S'section'
1237p530
1238aS'subsection'
1239p531
1240aS'subsubsection'
1241p532
1242aS'appendix'
1243p533
1244aS'footnote'
1245p534
1246asg4
1247S'char'
1248p535
1249sg6
1250S'              The functional role of the associated text section.'
1251p536
1252ssS'_audit_block_code'
1253p537
1254(dp538
1255g4
1256S'char'
1257p539
1258sg6
1259S'              A code intended to identify uniquely the current data block.'
1260p540
1261ssS'_geom_bond_site_symmetry_1'
1262p541
1263(dp542
1264g4
1265S'char'
1266p543
1267sg6
1268S"              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the bond. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."
1269p544
1270ssS'_geom_bond_site_symmetry_2'
1271p545
1272(dp546
1273g4
1274g543
1275sg6
1276g544
1277ssS'_atom_sites_Cartn_tran_matrix_11'
1278p547
1279(dp548
1280g4
1281S'numb'
1282p549
1283sg6
1284S"              Matrix elements used to transform fractional coordinates in\n               the ATOM_SITE category to Cartesian  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes. The 3 x 1 translation is\n               defined in _atom_sites_Cartn_tran_vector_.\n                 x'                   |11 12 13|      x                  | 1 |\n               ( y' ) Cartesian   =   |21 22 23|    ( y ) fractional  +  | 2 |\n                 z'                   |31 32 33|      z                  | 3 |"
1285p550
1286ssS'_atom_sites_Cartn_tran_matrix_12'
1287p551
1288(dp552
1289g4
1290g549
1291sg6
1292g550
1293ssS'_atom_sites_Cartn_tran_matrix_13'
1294p553
1295(dp554
1296g4
1297g549
1298sg6
1299g550
1300ssS'_space_group_[]'
1301p555
1302(dp556
1303g4
1304S'null'
1305p557
1306sg6
1307S'              Contains all the data items that refer to the space group as a\n               whole, such as its name or crystal system. They may be looped,\n               for example, in a list of space groups and their properties.\n\n               Only a subset of the SPACE_GROUP category items appear in the\n               core dictionary.  The remainder are found in the symmetry CIF\n               dictionary.\n\n               Space-group types are identified by their number as given in\n               International Tables for Crystallography Vol. A. Specific\n               settings of the space groups can be identified either by their\n               Hall symbol or by specifying their symmetry operations.\n\n               The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but several different Hermann-Mauguin\n               symbols may refer to the same space-group type. A\n               Hermann-Mauguin symbol contains information on the choice of\n               the basis, but not on the choice of origin.  Different formats\n               for the Hermann-Mauguin symbol are found in the symmetry CIF\n               dictionary.'
1308p558
1309ssS'_exptl_crystal_thermal_history'
1310p559
1311(dp560
1312g4
1313S'char'
1314p561
1315sg6
1316S'              Relevant details concerning the thermal history of the\n               sample.'
1317p562
1318ssS'_chemical_temperature_decomposition_lt'
1319p563
1320(dp564
1321g18
1322S'0.0:'
1323p565
1324sg4
1325S'numb'
1326p566
1327sg6
1328S'              A temperature in kelvins below which (*_lt) or above which\n               (*_gt) the solid is known to decompose. These items allow\n               a range of temperatures to be given.\n\n               _chemical_temperature_decomposition should always be used in\n               preference to these items whenever possible.'
1329p567
1330ssS'_diffrn_refln_counts_bg_2'
1331p568
1332(dp569
1333g4
1334S'numb'
1335p570
1336sg6
1337S'              The diffractometer counts for the measurements: background\n               before the peak, background after the peak, net counts after\n               background removed, counts for peak scan or position, and the\n               total counts (background plus peak).'
1338p571
1339ssS'_atom_site_aniso_B_33'
1340p572
1341(dp573
1342g4
1343g505
1344sg6
1345g506
1346ssS'_reflns_scale_meas_F_squared'
1347p574
1348(dp575
1349g18
1350S'0.0:'
1351p576
1352sg4
1353S'numb'
1354p577
1355sg6
1356S'              Scales associated with _reflns_scale_group_code.'
1357p578
1358ssS'_cell_[]'
1359p579
1360(dp580
1361g4
1362S'null'
1363p581
1364sg6
1365S'              Data items in the CELL category record details about the\n               crystallographic cell parameters and their measurement.'
1366p582
1367ssS'_chemical_temperature_decomposition_gt'
1368p583
1369(dp584
1370g18
1371g565
1372sg4
1373g566
1374sg6
1375g567
1376ssS'_audit_contact_author_phone'
1377p585
1378(dp586
1379g4
1380S'char'
1381p587
1382sg6
1383S"              The telephone number of the author of the data block to whom\n               correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces."
1384p588
1385ssS'_space_group_name_Hall'
1386p589
1387(dp590
1388g4
1389S'char'
1390p591
1391sg6
1392S'              Space-group symbol defined by Hall.\n\n               Each component of the space-group name is separated by a\n               space or an underscore.  The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in older files.  It should not be\n               used in new CIFs.\n\n               _space_group_name_Hall uniquely defines the space group and\n               its reference to a particular coordinate system.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n                    (1981), A37, 921.\n                    [See also International Tables for Crystallography,\n                    Vol. B (2001), Chapter 1.4, Appendix 1.4.2]'
1393p592
1394ssS'_reflns_class_code'
1395p593
1396(dp594
1397g4
1398S'char'
1399p595
1400sg6
1401S'              The code identifying a certain reflection class.'
1402p596
1403ssS'_geom_angle_publ_flag'
1404p597
1405(dp598
1406g36
1407(lp599
1408S'no'
1409p600
1410aS'n'
1411aS'yes'
1412p601
1413aS'y'
1414asg4
1415S'char'
1416p602
1417sg6
1418S'              This code signals whether the angle is referred to in a\n               publication or should be placed in a table of significant\n               angles.'
1419p603
1420sg211
1421(lp604
1422S'do not include angle in special list'
1423p605
1424aS'abbreviation for "no"'
1425p606
1426aS'do include angle in special list'
1427p607
1428aS'abbreviation for "yes"'
1429p608
1430assS'_geom_contact_distance'
1431p609
1432(dp610
1433g18
1434S'0.0:'
1435p611
1436sg4
1437S'numb'
1438p612
1439sg6
1440S'              The interatomic contact distance in angstroms.'
1441p613
1442ssS'_audit_conform_dict_version'
1443p614
1444(dp615
1445g4
1446S'char'
1447p616
1448sg6
1449S'              The version number of the dictionary to which the\n               current data block conforms.'
1450p617
1451ssS'_reflns_Friedel_fraction_full'
1452p618
1453(dp619
1454g18
1455S'0.0:1.0'
1456p620
1457sg4
1458S'numb'
1459p621
1460sg6
1461S"              The number of Friedel pairs measured out to\n               _diffrn_reflns_theta_full. divided by the\n               number theoretically possible (ignoring reflections in\n               centric projections and systematic absences\n               throughout). In contrast to _reflns_Friedel_coverage\n               this can take values in the full range 0 to 1 for any\n               non-centrosymmetric space group, and so one can see at\n               a glance how completely the Friedel pairs have been\n               measured. For centrosymmetric space groups the value\n               would be 0/0 and so would be given as '.'."
1462p622
1463ssS'_exptl_crystal_density_method'
1464p623
1465(dp624
1466g4
1467S'char'
1468p625
1469sg6
1470S'              The method used to measure _exptl_crystal_density_meas.'
1471p626
1472ssS'_journal_language'
1473p627
1474(dp628
1475g4
1476g49
1477sg6
1478g50
1479ssS'_refine_ls_class_R_Fsqd_factor'
1480p629
1481(dp630
1482g18
1483S'0.0:'
1484p631
1485sg4
1486S'numb'
1487p632
1488sg6
1489S'              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class.'
1490p633
1491ssS'_diffrn_ambient_temperature_lt'
1492p634
1493(dp635
1494g18
1495S'0.0:'
1496p636
1497sg4
1498S'numb'
1499p637
1500sg6
1501S'             The mean temperature in kelvins above which (*_gt) or below\n              which (*_lt) the intensities were measured.  These items allow\n              a range of temperatures to be given.\n\n              _diffrn_ambient_temperature should always be used in preference\n              to these items whenever possible.'
1502p638
1503ssS'_exptl_transmission_factor_max'
1504p639
1505(dp640
1506g18
1507S'0.0:1.0'
1508p641
1509sg4
1510S'numb'
1511p642
1512sg6
1513S'              The calculated maximum value of the transmission factor for\n               the specimen. Its value does not include the effects of\n               absorption in the specimen mount. The presence of this\n               item does not imply that the structure factors have been\n               corrected for absorption. The applied correction should be \n               given by _exptl_absorpt_correction_T_max.'
1514p643
1515ssS'_diffrn_refln_index_l'
1516p644
1517(dp645
1518g4
1519S'numb'
1520p646
1521sg6
1522S'              Miller indices of a measured reflection. These need not match\n               the _refln_index_h, *_k, *_l values if a transformation of the\n               original measured cell has taken place. Details of the cell\n               transformation are given in _diffrn_reflns_reduction_process.\n               See also _diffrn_reflns_transf_matrix_.'
1523p647
1524ssS'_diffrn_refln_index_k'
1525p648
1526(dp649
1527g4
1528g646
1529sg6
1530g647
1531ssS'_diffrn_refln_index_h'
1532p650
1533(dp651
1534g4
1535g646
1536sg6
1537g647
1538ssS'_atom_site_disorder_assembly'
1539p652
1540(dp653
1541g4
1542S'char'
1543p654
1544sg6
1545S'              A code which identifies a cluster of atoms that show long-range\n               positional disorder but are locally ordered. Within each such\n               cluster of atoms, _atom_site_disorder_group is used to identify\n               the sites that are simultaneously occupied. This field is only\n               needed if there is more than one cluster of disordered atoms\n               showing independent local order.'
1546p655
1547ssS'_refine_ls_R_factor_obs'
1548p656
1549(dp657
1550g18
1551S'0.0:'
1552p658
1553sg4
1554S'numb'
1555p659
1556sg6
1557S"              Residual factor for the reflections classified as 'observed'\n               (see _reflns_observed_criterion) and included in the\n               refinement. The reflections also satisfy the resolution limits\n               established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"
1558p660
1559ssS'_publ_section_figure_captions'
1560p661
1561(dp662
1562g4
1563g24
1564sg6
1565g25
1566ssS'_journal_date_accepted'
1567p663
1568(dp664
1569g4
1570g49
1571sg6
1572g50
1573ssS'_publ_author_footnote'
1574p665
1575(dp666
1576g4
1577S'char'
1578p667
1579sg6
1580S"              A footnote accompanying an author's name in the list of authors\n               of a paper. Typically indicates sabbatical address, additional\n               affiliations or date of decease."
1581p668
1582ssS'_refln_refinement_status'
1583p669
1584(dp670
1585g36
1586(lp671
1587S'incl'
1588p672
1589aS'excl'
1590p673
1591aS'extn'
1592p674
1593asg4
1594S'char'
1595p675
1596sg6
1597S'              Status of a reflection in the structure-refinement process.'
1598p676
1599sg211
1600(lp677
1601S'included in ls process'
1602p678
1603aS'excluded from ls process'
1604p679
1605aS'excluded due to extinction'
1606p680
1607assS'_diffrn_scale_group_code'
1608p681
1609(dp682
1610g4
1611S'char'
1612p683
1613sg6
1614S'              The code identifying a specific measurement group (e.g. for\n               multi-film or multi-crystal data). The code must match a\n               _diffrn_refln_scale_group_code in the reflection list.'
1615p684
1616ssS'_refine_ls_class_d_res_high'
1617p685
1618(dp686
1619g18
1620S'0.0:'
1621p687
1622sg4
1623S'numb'
1624p688
1625sg6
1626S'              For each reflection class, the highest resolution in angstroms\n               for the reflections used in the refinement. This is\n               the lowest d value in a reflection class.'
1627p689
1628ssS'_citation_author_ordinal'
1629p690
1630(dp691
1631g4
1632S'char'
1633p692
1634sg6
1635S"              This data name defines the order of the author's name in the\n               list of authors of a citation."
1636p693
1637ssS'_exptl_crystals_number'
1638p694
1639(dp695
1640g18
1641S'1:'
1642p696
1643sg4
1644S'numb'
1645p697
1646sg6
1647S'              The total number of crystals used for the measurement of\n               intensities.'
1648p698
1649ssS'_geom_hbond_site_symmetry_A'
1650p699
1651(dp700
1652g4
1653g123
1654sg6
1655g124
1656ssS'_cell_length_c'
1657p701
1658(dp702
1659g18
1660g196
1661sg4
1662g197
1663sg6
1664g198
1665ssS'_diffrn_source_details'
1666p703
1667(dp704
1668g4
1669S'char'
1670p705
1671sg6
1672S'              A description of special aspects of the source.'
1673p706
1674ssS'_citation_editor_citation_id'
1675p707
1676(dp708
1677g4
1678S'char'
1679p709
1680sg6
1681S'              The value of _citation_editor_citation_id must match an\n               identifier specified by _citation_id in the _citation_ list.'
1682p710
1683ssS'_refine_ls_class_R_factor_all'
1684p711
1685(dp712
1686g18
1687S'0.0:'
1688p713
1689sg4
1690S'numb'
1691p714
1692sg6
1693S'              For each reflection class, the residual factors for all\n               reflections, and for significantly intense reflections (see\n               _reflns_threshold_expression), included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n               This is the conventional R factor.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class. See also\n               _refine_ls_class_wR_factor_all definitions.'
1694p715
1695ssS'_diffrn_source_size'
1696p716
1697(dp717
1698g4
1699S'char'
1700p718
1701sg6
1702S'              The dimensions of the source as viewed from the sample.'
1703p719
1704ssS'_reflns_shell_meanI_over_sigI_obs'
1705p720
1706(dp721
1707g4
1708S'numb'
1709p722
1710sg6
1711S"              The ratio of the mean of the intensities of the reflections\n               classified as 'observed' (see _reflns_observed_criterion) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the 'observed' reflections in the resolution\n               shell."
1712p723
1713ssS'_publ_manuscript_incl_extra_info'
1714p724
1715(dp725
1716g4
1717S'char'
1718p726
1719sg6
1720S'              A short note indicating the reason why the author wishes the\n               corresponding data item marked for inclusion in the journal\n               request list to be published.'
1721p727
1722ssS'_atom_type_description'
1723p728
1724(dp729
1725g4
1726S'char'
1727p730
1728sg6
1729S'              A description of the atom(s) designated by this atom type. In\n               most cases, this will be the element name and oxidation state of\n               a single atom  species. For disordered or nonstoichiometric\n               structures it will describe a combination of atom species.'
1730p731
1731ssS'_reflns_shell_[]'
1732p732
1733(dp733
1734g4
1735S'null'
1736p734
1737sg6
1738S'              Data items in the REFLNS_SHELL category record details about\n               the reflections used to determine the ATOM_SITE data items,\n               as broken down by shells of resolution.'
1739p735
1740ssS'_exptl_crystal_F_000'
1741p736
1742(dp737
1743g4
1744S'numb'
1745p738
1746sg6
1747S'              The expression for a structure factor evaluated in the\n               zeroth-order case h = k = l = 0, F(000). This may contain\n               dispersion contributions and is calculated as\n\n               F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^\n\n               f~r~   = real part of the scattering factors at theta = 0\n               f~i~   = imaginary part of the scattering factors at theta = 0\n\n                        the sum is taken over each atom in the unit cell\n\n               For X-rays, non-dispersive F(000) is a positive number\n               and counts the effective number of electrons in the unit cell;\n               for neutrons, non-dispersive F(000) (which may be negative)\n               counts the total nuclear scattering power in the unit cell. See\n                  http://reference.iucr.org/dictionary/F(000)'
1748p739
1749ssS'_reflns_shell_percent_possible_gt'
1750p740
1751(dp741
1752g18
1753S'0.0:100.0'
1754p742
1755sg4
1756S'numb'
1757p743
1758sg6
1759S'              The percentage of geometrically possible reflections\n               represented by significantly intense reflections\n               (see _reflns_threshold_expression) measured for this\n               resolution shell.'
1760p744
1761ssS'_exptl_crystal_face_diffr_chi'
1762p745
1763(dp746
1764g4
1765S'numb'
1766p747
1767sg6
1768S'              The goniometer angle settings in degrees when the perpendicular\n               to the specified crystal face is aligned along a specified\n               direction (e.g. the bisector of the incident and reflected beams\n               in an optical goniometer).\n'
1769p748
1770ssS'_publ_section_table_legends'
1771p749
1772(dp750
1773g4
1774g24
1775sg6
1776g25
1777ssS'_refine_ls_class_[]'
1778p751
1779(dp752
1780g4
1781S'null'
1782p753
1783sg6
1784S'              Data items in the REFINE_LS_CLASS category record details\n               (for each reflection class separately) about the reflections\n               used for the structure refinement.'
1785p754
1786ssS'_atom_sites_Cartn_tran_matrix_31'
1787p755
1788(dp756
1789g4
1790g549
1791sg6
1792g550
1793ssS'_refine_ls_class_R_I_factor'
1794p757
1795(dp758
1796g18
1797S'0.0:'
1798p759
1799sg4
1800S'numb'
1801p760
1802sg6
1803S'              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns_threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class.'
1804p761
1805ssS'_journal_coeditor_phone'
1806p762
1807(dp763
1808g4
1809g49
1810sg6
1811g50
1812ssS'_chemical_conn_bond_atom_2'
1813p764
1814(dp765
1815g18
1816S'1:'
1817p766
1818sg4
1819S'numb'
1820p767
1821sg6
1822S'              Atom numbers which must match with chemical sequence numbers\n               specified as _chemical_conn_atom_number values. These link the\n               bond connection to the chemical numbering and atom sites.'
1823p768
1824ssS'_chemical_conn_bond_atom_1'
1825p769
1826(dp770
1827g18
1828g766
1829sg4
1830g767
1831sg6
1832g768
1833ssS'_atom_site_description'
1834p771
1835(dp772
1836g4
1837S'char'
1838p773
1839sg6
1840S'              A description of special aspects of this site. See also\n               _atom_site_refinement_flags.'
1841p774
1842ssS'_valence_param_id'
1843p775
1844(dp776
1845g4
1846S'char'
1847p777
1848sg6
1849S'              An identifier for the valence parameters of a bond between\n               the given atoms.'
1850p778
1851ssS'_publ_requested_category'
1852p779
1853(dp780
1854g36
1855(lp781
1856S'FA'
1857p782
1858aS'FI'
1859p783
1860aS'FO'
1861p784
1862aS'FM'
1863p785
1864aS'CI'
1865p786
1866aS'CO'
1867p787
1868aS'CM'
1869p788
1870aS'EI'
1871p789
1872aS'EO'
1873p790
1874aS'EM'
1875p791
1876aS'QI'
1877p792
1878aS'QO'
1879p793
1880aS'QM'
1881p794
1882aS'AD'
1883p795
1884aS'SC'
1885p796
1886asg4
1887S'char'
1888p797
1889sg6
1890S'              The category of paper submitted. For submission to Acta\n               Crystallographica Section C or Acta Crystallographica\n               Section E, ONLY those codes indicated for use with those\n               journals should be used.'
1891p798
1892sg211
1893(lp799
1894S'Full article'
1895p800
1896aS'Full submission - inorganic (Acta C)'
1897p801
1898aS'Full submission - organic (Acta C)'
1899p802
1900aS'Full submission - metal-organic (Acta C)'
1901p803
1902aS'CIF-access paper - inorganic (Acta C) (no longer in use)'
1903p804
1904aS'CIF-access paper - organic (Acta C)  (no longer in use)'
1905p805
1906aS'CIF-access paper - metal-organic (Acta C) (no longer in use)'
1907p806
1908aS'Electronic submission - inorganic (Acta E)'
1909p807
1910aS'Electronic submission - organic (Acta E)'
1911p808
1912aS'Electronic submission - metal-organic (Acta E)'
1913p809
1914aS'Inorganic compounds (Acta E)'
1915p810
1916aS'Organic compounds (Acta E)'
1917p811
1918aS'Metal-organic compounds (Acta E)'
1919p812
1920aS'Addenda and Errata (Acta C, Acta E)'
1921p813
1922aS'Short communication'
1923p814
1924assS'_diffrn_attenuator_code'
1925p815
1926(dp816
1927g4
1928S'char'
1929p817
1930sg6
1931S'              A code associated with a particular attenuator setting. This code\n               is referenced by the _diffrn_refln_attenuator_code which is\n               stored with the intensities. See _diffrn_attenuator_scale.'
1932p818
1933ssS'_database_code_MDF'
1934p819
1935(dp820
1936g4
1937S'char'
1938p821
1939sg6
1940S'              The codes are assigned by databases: Chemical Abstracts;\n               Crystallography Open Database (COD);\n               Cambridge Structural Database (organic and metal-organic\n               compounds); Inorganic Crystal Structure Database; Metals\n               Data File (metal structures); NBS (NIST) Crystal Data\n               Database (lattice parameters); Protein Data Bank; and the\n               Powder Diffraction File (JCPDS/ICDD).'
1941p822
1942ssS'_reflns_class_R_factor_all'
1943p823
1944(dp824
1945g18
1946S'0.0:'
1947p825
1948sg4
1949S'numb'
1950p826
1951sg6
1952S'              For each reflection class, the residual factors for all\n               reflections, and for significantly intense reflections (see\n               _reflns_threshold_expression), included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class_d_res_high and _reflns_class_d_res_low.\n               This is the conventional R factor.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class. See also\n               _reflns_class_wR_factor_all definitions.'
1953p827
1954ssS'_diffrn_reflns_reduction_process'
1955p828
1956(dp829
1957g4
1958S'char'
1959p830
1960sg6
1961S'              A description of the process used to reduce the intensities\n               into structure-factor magnitudes.'
1962p831
1963ssS'_refine_ls_shift/su_max_lt'
1964p832
1965(dp833
1966g18
1967S'0.0:'
1968p834
1969sg4
1970S'numb'
1971p835
1972sg6
1973S'              An upper limit for the largest ratio of the final\n               least-squares parameter shift to the final\n               standard uncertainty.  This item is used when the largest\n               value of the shift divided by the final standard uncertainty\n               is too small to measure.'
1974p836
1975ssS'_computing_structure_refinement'
1976p837
1977(dp838
1978g4
1979g10
1980sg6
1981g11
1982ssS'_journal_year'
1983p839
1984(dp840
1985g4
1986g49
1987sg6
1988g50
1989ssS'_citation_editor_[]'
1990p841
1991(dp842
1992g4
1993S'null'
1994p843
1995sg6
1996S'              Data items in the CITATION_EDITOR category record details\n               about the editor associated with the book or book chapter\n               citations in the _citation_ list.'
1997p844
1998ssS'_valence_param_[]'
1999p845
2000(dp846
2001g4
2002S'null'
2003p847
2004sg6
2005S'              Data items in the VALENCE_PARAM category define the\n               parameters used for calculating bond valences from bond\n               lengths.  In addition to the parameters, a pointer\n               is given to the reference (in VALENCE_REF) from which\n               the bond-valence parameters were taken.'
2006p848
2007ssS'_exptl_crystal_density_meas_lt'
2008p849
2009(dp850
2010g18
2011S'0.0:'
2012p851
2013sg4
2014S'numb'
2015p852
2016sg6
2017S'              The value below which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal_density_meas_gt and\n               _exptl_crystal_density_meas_lt should not be used to\n               report new experimental work, for which\n               _exptl_crystal_density_meas should be used. These items\n               are intended for use in reporting information in\n               existing databases and archives which would be misleading if\n               reported under _exptl_crystal_density_meas.'
2018p853
2019ssS'_journal_coeditor_address'
2020p854
2021(dp855
2022g4
2023g49
2024sg6
2025g50
2026ssS'_reflns_class_wR_factor_all'
2027p856
2028(dp857
2029g18
2030S'0.0:'
2031p858
2032sg4
2033S'numb'
2034p859
2035sg6
2036S'              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _reflns_class_d_res_high and _reflns_class_d_res_low.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weights\n\n               and the sum is taken over the reflections of this class. See\n               also _reflns_class_R_factor_ definitions.'
2037p860
2038ssS'_exptl_crystal_density_meas_gt'
2039p861
2040(dp862
2041g18
2042S'0.0:'
2043p863
2044sg4
2045S'numb'
2046p864
2047sg6
2048S'              The value above which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal_density_meas_gt and\n               _exptl_crystal_density_meas_lt should not be used to\n               report new experimental work, for which\n               _exptl_crystal_density_meas should be used. These items\n               are intended for use in reporting information in\n               existing databases and archives which would be misleading if\n               reported under _exptl_crystal_density_meas.'
2049p865
2050ssS'_atom_type_scat_length_neutron'
2051p866
2052(dp867
2053g4
2054S'numb'
2055p868
2056sg6
2057S'              The bound coherent scattering length in femtometres for the\n               atom type at the isotopic composition used for the diffraction\n               experiment.'
2058p869
2059ssS'_chemical_name_common'
2060p870
2061(dp871
2062g4
2063S'char'
2064p872
2065sg6
2066S'              Trivial name by which the compound is commonly known.'
2067p873
2068ssS'_refln_intensity_meas'
2069p874
2070(dp875
2071g4
2072S'numb'
2073p876
2074sg6
2075S'              The calculated, measured and standard uncertainty (derived from\n               measurement) of the intensity, all in the same arbitrary units\n               as _refln_intensity_meas.'
2076p877
2077ssS'_refine_ls_extinction_method'
2078p878
2079(dp879
2080g4
2081S'char'
2082p880
2083sg6
2084S"              A description of the extinction-correction method applied.\n               This description should\n               include information about the correction method, either\n               'Becker-Coppens' or 'Zachariasen'. The latter is sometimes\n               referred to as the 'Larson' method even though it employs\n               Zachariasen's formula.\n\n               The Becker-Coppens procedure is referred to as 'type 1' when\n               correcting secondary extinction dominated by the mosaic spread;\n               as 'type 2' when secondary extinction is dominated by particle\n               size and includes a primary extinction component; and as 'mixed'\n               when there is a mixture of types 1 and 2.\n\n               For the Becker-Coppens method, it is also necessary to set the\n               mosaic distribution as either 'Gaussian' or 'Lorentzian' and\n               the nature of the extinction as 'isotropic' or 'anisotropic'.\n               Note that if either the 'mixed' or 'anisotropic' corrections\n               are applied, the multiple coefficients cannot be contained in\n               *_extinction_coef and must be listed in _refine_special_details.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-147, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."
2085p881
2086ssS'_journal_date_recd_electronic'
2087p882
2088(dp883
2089g4
2090g49
2091sg6
2092g50
2093ssS'_atom_sites_[]'
2094p884
2095(dp885
2096g4
2097S'null'
2098p886
2099sg6
2100S'              Data items in the ATOM_SITES category record details about\n               the crystallographic cell and cell transformations, which are\n               common to all atom sites.'
2101p887
2102ssS'_diffrn_reflns_class_number'
2103p888
2104(dp889
2105g18
2106S'0:'
2107p890
2108sg4
2109S'numb'
2110p891
2111sg6
2112S'              The total number of measured intensities for each reflection\n               class, excluding the systematic absences arising from\n               centring translations.'
2113p892
2114ssS'_publ_contact_author_phone'
2115p893
2116(dp894
2117g4
2118S'char'
2119p895
2120sg6
2121S"              Telephone number of the author submitting the manuscript and\n               data block.\n\n               The recommended style is the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."
2122p896
2123ssS'_diffrn_refln_scan_rate'
2124p897
2125(dp898
2126g18
2127S'0.0:'
2128p899
2129sg4
2130S'numb'
2131p900
2132sg6
2133S'              The rate of scanning a reflection in\n               degrees per minute to measure the intensity.'
2134p901
2135ssS'_publ_author_email'
2136p902
2137(dp903
2138g4
2139S'char'
2140p904
2141sg6
2142S'              The e-mail address of a publication author. If there is more \n               than one author, this will be looped with _publ_author_name.\n               The format of e-mail addresses is given in Section 3.4, Address \n               Specification, of  Internet Message Format, RFC 2822, P. Resnick \n               (Editor), Network Standards Group, April 2001.'
2143p905
2144ssS'_exptl_absorpt_correction_type'
2145p906
2146(dp907
2147g36
2148(lp908
2149S'analytical'
2150p909
2151aS'cylinder'
2152p910
2153aS'empirical'
2154p911
2155aS'gaussian'
2156p912
2157aS'integration'
2158p913
2159aS'multi-scan'
2160p914
2161aS'none'
2162p915
2163aS'numerical'
2164p916
2165aS'psi-scan'
2166p917
2167aS'refdelf'
2168p918
2169aS'sphere'
2170p919
2171asg4
2172S'char'
2173p920
2174sg6
2175S"              The absorption-correction type and method. The value 'empirical'\n               should NOT be used unless more detailed information is not\n               available."
2176p921
2177sg211
2178(lp922
2179S'analytical from crystal shape'
2180p923
2181aS'cylindrical'
2182p924
2183aS'empirical from intensities'
2184p925
2185aS'Gaussian from crystal shape'
2186p926
2187aS'integration from crystal shape'
2188p927
2189aS'symmetry-related measurements'
2190p928
2191aS'no absorption correction applied'
2192p929
2193aS'numerical from crystal shape'
2194p930
2195aS'psi-scan corrections'
2196p931
2197aS'refined from delta-F'
2198p932
2199aS'spherical'
2200p933
2201assS'_diffrn_orient_matrix_UB_32'
2202p934
2203(dp935
2204g4
2205S'numb'
2206p936
2207sg6
2208S'              The elements of the diffractometer orientation matrix. These\n               define the dimensions of the reciprocal cell and its orientation\n               to the local diffractometer axes. See _diffrn_orient_matrix_type.'
2209p937
2210ssS'_cell_reciprocal_length_a'
2211p938
2212(dp939
2213g18
2214S'0.0:'
2215p940
2216sg4
2217S'numb'
2218p941
2219sg6
2220S'              The reciprocal-cell lengths in inverse angstroms.  These are\n               related to the real cell by:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc.'
2221p942
2222ssS'_cell_reciprocal_length_c'
2223p943
2224(dp944
2225g18
2226g940
2227sg4
2228g941
2229sg6
2230g942
2231ssS'_reflns_class_number_total'
2232p945
2233(dp946
2234g18
2235S'0.0:'
2236p947
2237sg4
2238S'numb'
2239p948
2240sg6
2241S'              For each reflection class, the total number of reflections\n               in the _refln_ list (not the _diffrn_refln_ list). This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details.'
2242p949
2243ssS'_diffrn_standards_number'
2244p950
2245(dp951
2246g18
2247S'0:'
2248p952
2249sg4
2250S'numb'
2251p953
2252sg6
2253S'              The number of unique standard reflections used during the\n               measurement of the diffraction intensities.'
2254p954
2255ssS'_refln_d_spacing'
2256p955
2257(dp956
2258g18
2259S'0.0:'
2260p957
2261sg4
2262S'numb'
2263p958
2264sg6
2265S'              The d spacing in angstroms for this reflection. This is related\n               to the (sin theta)/lambda value by the expression\n                    _refln_d_spacing = 2/(_refln_sint/lambda)'
2266p959
2267ssS'_citation_coordinate_linkage'
2268p960
2269(dp961
2270g36
2271(lp962
2272S'no'
2273p963
2274aS'n'
2275aS'yes'
2276p964
2277aS'y'
2278asg4
2279S'char'
2280p965
2281sg6
2282S"              _citation_coordinate_linkage states whether or not this citation\n               is concerned with precisely the set of coordinates given in the\n               data block. If, for instance, the publication described the same\n               structure, but the coordinates had undergone further refinement\n               prior to creation of the data block, the value of this data item\n               would be 'no'."
2283p966
2284sg211
2285(lp967
2286S'citation unrelated to current coordinates'
2287p968
2288aS'abbreviation for "no"'
2289p969
2290aS'citation related to current coordinates'
2291p970
2292aS'abbreviation for "yes"'
2293p971
2294assS'_diffrn_reflns_point_group_measured_fraction_max'
2295p972
2296(dp973
2297g18
2298S'0:1.0'
2299p974
2300sg4
2301S'numb'
2302p975
2303sg6
2304S'              Fraction of crystal point-group unique reflections (i.e.\n               symmetry-independent in the crystal point group) measured\n               out to the resolution given in _diffrn_reflns_resolution_max\n               or _diffrn_reflns_theta_max. For space groups that do not\n               contain a centre of symmetry the reflections h,k,l and\n               -h,-k,-l are independent.'
2305p976
2306ssS'_publ_manuscript_creation'
2307p977
2308(dp978
2309g4
2310S'char'
2311p979
2312sg6
2313S'              A description of the word-processor package and computer used to\n               create the word-processed manuscript stored as\n               _publ_manuscript_processed.'
2314p980
2315ssS'_refln_F_squared_calc'
2316p981
2317(dp982
2318g4
2319S'numb'
2320p983
2321sg6
2322S'              Calculated, measured and estimated standard uncertainty (derived\n               from measurement) of the squared structure factors (in electrons\n               squared for X-ray diffraction).'
2323p984
2324ssS'_atom_sites_solution_secondary'
2325p985
2326(dp986
2327g36
2328(lp987
2329S'difmap'
2330p988
2331aS'vecmap'
2332p989
2333aS'heavy'
2334p990
2335aS'direct'
2336p991
2337aS'geom'
2338p992
2339aS'disper'
2340p993
2341aS'isomor'
2342p994
2343aS'notdet'
2344p995
2345aS'dual'
2346p996
2347aS'iterative'
2348p997
2349aS'other'
2350p998
2351asg4
2352S'char'
2353p999
2354sg6
2355S"              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."
2356p1000
2357sg211
2358(lp1001
2359S'difference Fourier map'
2360p1002
2361aS'real-space vector search'
2362p1003
2363aS'heavy-atom method'
2364p1004
2365aS'structure-invariant direct methods'
2366p1005
2367aS'inferred from neighbouring sites'
2368p1006
2369aS'anomalous-dispersion techniques'
2370p1007
2371aS'isomorphous structure methods'
2372p1008
2373aS'coordinates were not determined'
2374p1009
2375aS'dual-space method (Sheldrick et al., 2001)'
2376p1010
2377aS'                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]'
2378p1011
2379aS'a method not included elsewhere in this list'
2380p1012
2381assS'_audit_contact_author_name'
2382p1013
2383(dp1014
2384g4
2385S'char'
2386p1015
2387sg6
2388S'              The name of the author of the data block to whom correspondence\n               should be addressed.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s).'
2389p1016
2390ssS'_refln_intensity_sigma'
2391p1017
2392(dp1018
2393g4
2394g876
2395sg6
2396g877
2397ssS'_journal_techeditor_code'
2398p1019
2399(dp1020
2400g4
2401g49
2402sg6
2403g50
2404ssS'_publ_author_name'
2405p1021
2406(dp1022
2407g4
2408S'char'
2409p1023
2410sg6
2411S'              The name of a publication author. If there are multiple authors,\n               this will be looped with _publ_author_address. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first names or initials.'
2412p1024
2413ssS'_atom_site_U_iso_or_equiv'
2414p1025
2415(dp1026
2416g18
2417S'0.0:'
2418p1027
2419sg4
2420S'numb'
2421p1028
2422sg6
2423S'              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U(equiv), in angstroms squared,\n               calculated from anisotropic atomic displacement  parameters.\n\n               U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)]\n\n               a     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776.'
2424p1029
2425ssS'_reflns_shell_percent_possible_obs'
2426p1030
2427(dp1031
2428g18
2429S'0.0:100.0'
2430p1032
2431sg4
2432S'numb'
2433p1033
2434sg6
2435S"              The percentage of geometrically possible reflections\n               represented by reflections classified as 'observed'\n               (see _reflns_observed_criterion) measured for this\n               resolution shell."
2436p1034
2437ssS'_journal_index_type'
2438p1035
2439(dp1036
2440g4
2441S'char'
2442p1037
2443sg6
2444S'             Indexing terms supplied by the journal staff.'
2445p1038
2446ssS'_chemical_temperature_decomposition'
2447p1039
2448(dp1040
2449g18
2450S'0.0:'
2451p1041
2452sg4
2453S'numb'
2454p1042
2455sg6
2456S'              The temperature in kelvins at which the solid decomposes.'
2457p1043
2458ssS'_diffrn_reflns_class_av_sgI/I'
2459p1044
2460(dp1045
2461g18
2462S'0.0:'
2463p1046
2464sg4
2465S'numb'
2466p1047
2467sg6
2468S'              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class.'
2469p1048
2470ssS'_reflns_shell_meanI_over_uI_all'
2471p1049
2472(dp1050
2473g4
2474S'numb'
2475p1051
2476sg6
2477S'              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in the resolution shell.'
2478p1052
2479ssS'_reflns_shell_number_unique_obs'
2480p1053
2481(dp1054
2482g18
2483S'0:'
2484p1055
2485sg4
2486S'numb'
2487p1056
2488sg6
2489S"              The total number of reflections classified as\n               'observed' (see _reflns_observed_criterion) resulting from\n               merging measured symmetry-equivalent reflections for this\n               resolution shell."
2490p1057
2491ssS'_journal_index_subterm'
2492p1058
2493(dp1059
2494g4
2495g1037
2496sg6
2497g1038
2498ssS'_reflns_scale_[]'
2499p1060
2500(dp1061
2501g4
2502S'null'
2503p1062
2504sg6
2505S'              Data items in the REFLNS_SCALE category record details about\n               the structure-factor scales. They are referenced from within\n               the REFLN list through _refln_scale_group_code.'
2506p1063
2507ssS'_diffrn_refln_counts_peak'
2508p1064
2509(dp1065
2510g4
2511g570
2512sg6
2513g571
2514ssS'_atom_sites_fract_tran_vector_1'
2515p1066
2516(dp1067
2517g4
2518S'numb'
2519p1068
2520sg6
2521S"              Elements of a 3 x 1 translation vector used in the\n               transformation of Cartesian coordinates in the\n               ATOM_SITE category to fractional  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes.\n                 x'                   |11 12 13|      x                 | 1 |\n               ( y' ) fractional  =   |21 22 23|    ( y ) Cartesian  +  | 2 |\n                 z'                   |31 32 33|      z                 | 3 |"
2522p1069
2523ssS'_atom_sites_fract_tran_vector_2'
2524p1070
2525(dp1071
2526g4
2527g1068
2528sg6
2529g1069
2530ssS'_atom_sites_fract_tran_vector_3'
2531p1072
2532(dp1073
2533g4
2534g1068
2535sg6
2536g1069
2537ssS'_chemical_properties_physical'
2538p1074
2539(dp1075
2540g4
2541S'char'
2542p1076
2543sg6
2544S'              A free-text description of the physical properties of the\n               material.'
2545p1077
2546ssS'_diffrn_orient_refln_index_k'
2547p1078
2548(dp1079
2549g4
2550S'numb'
2551p1080
2552sg6
2553S'              The indices of a reflection used to define the orientation\n               matrix. See _diffrn_orient_matrix_.'
2554p1081
2555ssS'_diffrn_orient_refln_index_h'
2556p1082
2557(dp1083
2558g4
2559g1080
2560sg6
2561g1081
2562ssS'_chemical_identifier_inchi_version'
2563p1084
2564(dp1085
2565g4
2566S'char'
2567p1086
2568sg6
2569S'              The version number of the InChI standard to which the\n               associated chemical identifier string applies.'
2570p1087
2571ssS'_publ_contact_author'
2572p1088
2573(dp1089
2574g4
2575S'char'
2576p1090
2577sg6
2578S'              The name and address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff. It is preferable to use the separate data items\n               _publ_contact_author_name and _publ_contact_author_address.'
2579p1091
2580ssS'_publ_author_[]'
2581p1092
2582(dp1093
2583g4
2584S'null'
2585p1094
2586sg6
2587S'              Data items in the PUBL_AUTHOR category record details of\n               the authors of a manuscript submitted for publication.'
2588p1095
2589ssS'_audit_conform_dict_location'
2590p1096
2591(dp1097
2592g4
2593S'char'
2594p1098
2595sg6
2596S'              A file name or uniform resource locator (URL) for the\n               dictionary to which the current data block conforms.'
2597p1099
2598ssS'_diffrn_refln_angle_chi'
2599p1100
2600(dp1101
2601g4
2602g432
2603sg6
2604g433
2605ssS'_publ_section_abstract'
2606p1102
2607(dp1103
2608g4
2609g24
2610sg6
2611g25
2612ssS'_refine_ls_R_factor_all'
2613p1104
2614(dp1105
2615g18
2616S'0.0:'
2617p1106
2618sg4
2619S'numb'
2620p1107
2621sg6
2622S'              Residual factor for all reflections satisfying the\n               resolution limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections'
2623p1108
2624ssS'_refine_ls_R_factor_gt'
2625p1109
2626(dp1110
2627g18
2628S'0.0:'
2629p1111
2630sg4
2631S'numb'
2632p1112
2633sg6
2634S'              Residual factor for the reflections (with number given by\n               _reflns_number_gt) judged significantly intense (i.e. satisfying\n               the threshold specified by _reflns_threshold_expression)\n               and included in the refinement. The reflections also satisfy\n               the resolution limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections'
2635p1113
2636ssS'_refine_ls_wR_factor_all'
2637p1114
2638(dp1115
2639g18
2640S'0.0:'
2641p1116
2642sg4
2643S'numb'
2644p1117
2645sg6
2646S'              Weighted residual factors for all reflections.\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_d_res_high and _refine_ls_d_res_low.\n               See also the _refine_ls_R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections'
2647p1118
2648ssS'_atom_site_site_symmetry_multiplicity'
2649p1119
2650(dp1120
2651g18
2652S'1:192'
2653p1121
2654sg4
2655S'numb'
2656p1122
2657sg6
2658S'              The number of different sites that are generated by the\n               application of the space-group symmetry to the\n               coordinates given for this site. It is equal to the\n               multiplicity given for this Wyckoff site\n               in International Tables for Crystallography Vol. A (2002).\n               It is equal to the multiplicity of the general position\n               divided by the order of the site symmetry given in\n               _atom_site_site_symmetry_order.'
2659p1123
2660ssS'_reflns_shell_Rmerge_F_gt'
2661p1124
2662(dp1125
2663g18
2664S'0.0:'
2665p1126
2666sg4
2667S'numb'
2668p1127
2669sg6
2670S'              The value of Rmerge(F) for significantly intense reflections\n               (see _reflns_threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection.'
2671p1128
2672ssS'_diffrn_reflns_transf_matrix_22'
2673p1129
2674(dp1130
2675g4
2676g32
2677sg6
2678g33
2679ssS'_diffrn_reflns_transf_matrix_23'
2680p1131
2681(dp1132
2682g4
2683g32
2684sg6
2685g33
2686ssS'_diffrn_reflns_transf_matrix_21'
2687p1133
2688(dp1134
2689g4
2690g32
2691sg6
2692g33
2693ssS'_refln_observed_status'
2694p1135
2695(dp1136
2696g36
2697(lp1137
2698S'o'
2699aS'<'
2700aS'-'
2701aS'x'
2702aS'h'
2703aS'l'
2704asg4
2705S'char'
2706p1138
2707sg6
2708S'              Classification of a reflection indicating its status with\n               respect to inclusion in the refinement and the calculation\n               of R factors.'
2709p1139
2710sg211
2711(lp1140
2712S'                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      observed by _reflns_observed_criterion'
2713p1141
2714aS'                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      unobserved by _reflns_observed_criterion'
2715p1142
2716aS'systematically absent reflection'
2717p1143
2718aS'unreliable measurement -- not used'
2719p1144
2720aS'does not satisfy _refine_ls_d_res_high'
2721p1145
2722aS'does not satisfy _refine_ls_d_res_low'
2723p1146
2724assS'_publ_section_discussion'
2725p1147
2726(dp1148
2727g4
2728g24
2729sg6
2730g25
2731ssS'_diffrn_radiation_polarisn_ratio'
2732p1149
2733(dp1150
2734g18
2735S'0.0:'
2736p1151
2737sg4
2738S'numb'
2739p1152
2740sg6
2741S'              Polarization ratio of the diffraction beam incident on the\n               crystal. It is the ratio of the perpendicularly polarized to the\n               parallel polarized components of the radiation. The perpendicular\n               component forms an angle of _diffrn_radiation_polarisn_norm to\n               the normal to the diffraction plane of the sample (i.e. the plane\n               containing the incident and reflected beams).'
2742p1153
2743ssS'_atom_sites_Cartn_tran_vector_1'
2744p1154
2745(dp1155
2746g4
2747S'numb'
2748p1156
2749sg6
2750S"              Elements of a 3 x 1 translation vector used in the\n               transformation of fractional coordinates in the\n               ATOM_SITE category to Cartesian  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes.\n                 x'                   |11 12 13|      x                  | 1 |\n               ( y' ) Cartesian   =   |21 22 23|    ( y ) fractional  +  | 2 |\n                 z'                   |31 32 33|      z                  | 3 |"
2751p1157
2752ssS'_atom_sites_Cartn_tran_vector_2'
2753p1158
2754(dp1159
2755g4
2756g1156
2757sg6
2758g1157
2759ssS'_atom_sites_Cartn_tran_vector_3'
2760p1160
2761(dp1161
2762g4
2763g1156
2764sg6
2765g1157
2766ssS'_refine_ls_R_Fsqd_factor'
2767p1162
2768(dp1163
2769g18
2770S'0.0:'
2771p1164
2772sg4
2773S'numb'
2774p1165
2775sg6
2776S'              Residual factor R(Fsqd), calculated on the squared amplitudes\n               of the observed and calculated structure factors, for\n               significantly intense reflections (satisfying\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_d_res_high and _refine_ls_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the specified reflections'
2777p1166
2778ssS'_refine_ls_number_restraints'
2779p1167
2780(dp1168
2781g18
2782S'0:'
2783p1169
2784sg4
2785S'numb'
2786p1170
2787sg6
2788S'              The number of restrained parameters. These are parameters which\n               are not directly dependent on another refined parameter.\n               Restrained parameters often involve geometry or energy\n               dependencies.\n               See also _atom_site_constraints and _atom_site_refinement_flags.\n               A general description of refinement constraints may appear in\n               _refine_special_details.'
2789p1171
2790ssS'_refine_ls_restrained_S_gt'
2791p1172
2792(dp1173
2793g18
2794S'0.0:'
2795p1174
2796sg4
2797S'numb'
2798p1175
2799sg6
2800S"              The least-squares goodness-of-fit parameter S' for\n               significantly intense reflections (satisfying\n               _reflns_threshold_expression) after the final cycle\n               of least-squares refinement. This parameter explicitly includes\n               the restraints applied in the least-squares process.\n               See also _refine_ls_goodness_of_fit_ definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"
2801p1176
2802ssS'_atom_site_aniso_U_11'
2803p1177
2804(dp1178
2805g4
2806S'numb'
2807p1179
2808sg6
2809S'              These are the standard anisotropic atomic displacement\n               components in angstroms squared which appear in the\n               structure-factor term\n\n               T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row.'
2810p1180
2811ssS'_atom_site_aniso_U_12'
2812p1181
2813(dp1182
2814g4
2815g1179
2816sg6
2817g1180
2818ssS'_diffrn_measurement_details'
2819p1183
2820(dp1184
2821g4
2822S'char'
2823p1185
2824sg6
2825S'              A description of special aspects of the intensity measurement.'
2826p1186
2827ssS'_diffrn_measured_fraction_theta_max'
2828p1187
2829(dp1188
2830g18
2831S'0:1.0'
2832p1189
2833sg4
2834S'numb'
2835p1190
2836sg6
2837S'         Fraction of unique (symmetry-independent) reflections measured\n          out to _diffrn_reflns_theta_max.'
2838p1191
2839ssS'_geom_bond_publ_flag'
2840p1192
2841(dp1193
2842g36
2843(lp1194
2844S'no'
2845p1195
2846aS'n'
2847aS'yes'
2848p1196
2849aS'y'
2850asg4
2851S'char'
2852p1197
2853sg6
2854S'              This code signals whether the bond distance is referred to in a\n               publication or should be placed in a list of significant bond\n               distances.'
2855p1198
2856sg211
2857(lp1199
2858S'do not include bond in special list'
2859p1200
2860aS'abbreviation for "no"'
2861p1201
2862aS'do include bond in special list'
2863p1202
2864aS'abbreviation for "yes"'
2865p1203
2866assS'_refine_ls_number_parameters'
2867p1204
2868(dp1205
2869g18
2870S'0:'
2871p1206
2872sg4
2873S'numb'
2874p1207
2875sg6
2876S'              The number of parameters refined in the least-squares process.\n               If possible, this number should include some contribution from\n               the restrained parameters. The restrained parameters are\n               distinct from the constrained parameters (where one or more\n               parameters are linearly dependent on the refined value of\n               another). Least-squares restraints often depend on geometry or\n               energy considerations and this makes their direct contribution\n               to this number, and to the goodness-of-fit calculation,\n               difficult to assess.'
2877p1208
2878ssS'_valence_param_details'
2879p1209
2880(dp1210
2881g4
2882S'char'
2883p1211
2884sg6
2885S'              Details of or comments on the bond-valence parameters.'
2886p1212
2887ssS'_reflns_class_[]'
2888p1213
2889(dp1214
2890g4
2891S'null'
2892p1215
2893sg6
2894S'              Data items in the REFLNS_CLASS category record details, for\n               each reflection class, about the reflections used to determine\n               the structural parameters.'
2895p1216
2896ssS'_geom_hbond_distance_DA'
2897p1217
2898(dp1218
2899g18
2900S'0.0:'
2901p1219
2902sg4
2903S'numb'
2904p1220
2905sg6
2906S'              Distances in angstroms between the donor and hydrogen (*_DH),\n               hydrogen and acceptor (*_HA) and donor and acceptor (*_DA)\n               sites in a hydrogen bond.'
2907p1221
2908ssS'_diffrn_measurement_device'
2909p1222
2910(dp1223
2911g4
2912S'char'
2913p1224
2914sg6
2915S'              The general class of goniometer or device used to support\n               and orient the specimen.'
2916p1225
2917ssS'_geom_angle_atom_site_label_2'
2918p1226
2919(dp1227
2920g4
2921S'char'
2922p1228
2923sg6
2924S'              The labels of the three atom sites which define the angle\n               given by _geom_angle. These must match labels specified as\n               _atom_site_label in the atom list. Label 2 identifies the site at\n               the apex of the angle.'
2925p1229
2926ssS'_geom_angle_atom_site_label_3'
2927p1230
2928(dp1231
2929g4
2930g1228
2931sg6
2932g1229
2933ssS'_geom_angle_atom_site_label_1'
2934p1232
2935(dp1233
2936g4
2937g1228
2938sg6
2939g1229
2940ssS'_diffrn_radiation_wavelength_determination'
2941p1234
2942(dp1235
2943g36
2944(lp1236
2945S'fundamental'
2946p1237
2947aS'estimated'
2948p1238
2949aS'refined'
2950p1239
2951asg4
2952S'char'
2953p1240
2954sg6
2955S'              The method of determination of incident wavelength. '
2956p1241
2957sg211
2958(lp1242
2959S'                                        Wavelength that is a\n                                         fundamental property of matter\n                                         e.g. MoK\\alpha.'
2960p1243
2961aS'                                        Estimated from secondary information\n                                         e.g. monochromator angle or time\n                                         of flight.'
2962p1244
2963aS'                                        Based on refinement using a standard\n                                         material with known cell parameters.'
2964p1245
2965assS'_publ_requested_journal'
2966p1246
2967(dp1247
2968g4
2969S'char'
2970p1248
2971sg6
2972S'              The name of the journal to which the manuscript is being\n               submitted.'
2973p1249
2974ssS'_chemical_conn_atom_[]'
2975p1250
2976(dp1251
2977g4
2978S'null'
2979p1252
2980sg6
2981S'              Data items in the _chemical_conn_atom_ and _chemical_conn_bond_\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a 2D\n               chemical diagram to be reconstructed for use in a publication or\n               in a database search for structural and substructural\n               relationships.\n\n               The _chemical_conn_atom_ data items provide information about\n               the chemical properties of the atoms in the structure. In cases\n               where crystallographic and molecular symmetry elements coincide,\n               they must also contain symmetry-generated atoms, so that the\n               _chemical_conn_atom_ and _chemical_conn_bond_ data items will\n               always describe a complete chemical entity.'
2982p1253
2983ssS'_diffrn_refln_wavelength'
2984p1254
2985(dp1255
2986g18
2987S'0.0:'
2988p1256
2989sg4
2990S'numb'
2991p1257
2992sg6
2993S'              The mean wavelength in angstroms of the radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for reflections measured using energy-dispersive detectors or the\n               Laue method.'
2994p1258
2995ssS'_reflns_scale_group_code'
2996p1259
2997(dp1260
2998g4
2999S'char'
3000p1261
3001sg6
3002S'              The code identifying a scale _reflns_scale_meas_. These are\n               linked to the _refln_ list by the _refln_scale_group_code. These\n               codes need not correspond to those in the _diffrn_scale_ list.'
3003p1262
3004ssS'_symmetry_space_group_name_H-M'
3005p1263
3006(dp1264
3007g4
3008S'char'
3009p1265
3010sg6
3011S'             Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin\n              symbol does not necessarily contain complete information\n              about the symmetry and the space-group origin. If used, always\n              supply the FULL symbol from International Tables for\n              Crystallography Vol. A (2002) and indicate the origin and\n              the setting if it is not implicit. If there is any doubt\n              that the equivalent positions can be uniquely deduced from\n              this symbol, specify the _symmetry_equiv_pos_as_xyz\n              or *_Hall data items as well. Leave spaces between\n              symbols referring to different axes.\n'
3012p1266
3013ssS'_citation_country'
3014p1267
3015(dp1268
3016g4
3017S'char'
3018p1269
3019sg6
3020S'              The country of publication;  relevant for books and book\n               chapters.'
3021p1270
3022ssS'_publ_author_address'
3023p1271
3024(dp1272
3025g4
3026S'char'
3027p1273
3028sg6
3029S'              The address of a publication author. If there is more than one\n               author, this will be looped with _publ_author_name.'
3030p1274
3031ssS'_diffrn_source_current'
3032p1275
3033(dp1276
3034g18
3035S'0.0:'
3036p1277
3037sg4
3038S'numb'
3039p1278
3040sg6
3041S'              The current in milliamperes at which the radiation source was\n               operated.'
3042p1279
3043ssS'_journal_techeditor_phone'
3044p1280
3045(dp1281
3046g4
3047g49
3048sg6
3049g50
3050ssS'_audit_author_name'
3051p1282
3052(dp1283
3053g4
3054S'char'
3055p1284
3056sg6
3057S'              The name of an author of this data block. If there are multiple\n               authors, _audit_author_name is looped with _audit_author_address.\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s).'
3058p1285
3059ssS'_computing_molecular_graphics'
3060p1286
3061(dp1287
3062g4
3063g10
3064sg6
3065g11
3066ssS'_publ_requested_coeditor_name'
3067p1288
3068(dp1289
3069g4
3070S'char'
3071p1290
3072sg6
3073S'              The name of the co-editor whom the authors would like to\n               handle the submitted manuscript.'
3074p1291
3075ssS'_exptl_[]'
3076p1292
3077(dp1293
3078g4
3079S'null'
3080p1294
3081sg6
3082S'              Data items in the EXPTL category record details about the\n               experimental work prior to the intensity measurements and\n               details about the absorption-correction technique employed.'
3083p1295
3084ssS'_cell_measurement_wavelength'
3085p1296
3086(dp1297
3087g18
3088S'0.0:'
3089p1298
3090sg4
3091S'numb'
3092p1299
3093sg6
3094S'              The wavelength in angstroms of the radiation used to measure\n               the unit cell. If this is not specified, the wavelength is\n               assumed to be the same as that given in\n               _diffrn_radiation_wavelength.'
3095p1300
3096ssS'_diffrn_reflns_limit_l_max'
3097p1301
3098(dp1302
3099g4
3100S'numb'
3101p1303
3102sg6
3103S'              The limits on the Miller indices of the intensities specified\n               by _diffrn_refln_index_h, *_k, *_l.'
3104p1304
3105ssS'_reflns_Friedel_coverage'
3106p1305
3107(dp1306
3108g18
3109S'0.0:1.0'
3110p1307
3111sg4
3112S'numb'
3113p1308
3114sg6
3115S"              The proportion of Friedel-related reflections present in\n               the number of 'independent' reflections specified by\n               the item _reflns_number_total.\n\n               This proportion is calculated as the ratio:\n\n                 [N(crystal class) - N(Laue symmetry)] / N(Laue symmetry)\n\n               where, working from the _diffrn_refln_ list,\n\n               N(crystal class) is the number of reflections obtained on\n                  averaging under the symmetry of the crystal class\n               N(Laue symmetry) is the number of reflections obtained on\n                  averaging under the Laue symmetry.\n\n               Examples:\n                 (a) For centrosymmetric structures, _reflns_Friedel_coverage\n                     is necessarily equal to 0.0 as the crystal class\n                     is identical to the Laue symmetry.\n                 (b) For whole-sphere data for a crystal in the space\n                     group P1, _reflns_Friedel_coverage is equal to 1.0,\n                     as no reflection h k l is equivalent to -h -k -l\n                     in the crystal class and all Friedel pairs\n                     {h k l; -h -k -l} have been measured.\n                 (c) For whole-sphere data in space group Pmm2,\n                     _reflns_Friedel_coverage will be < 1.0 because\n                     although reflections h k l and\n                     -h -k -l are not equivalent when h k l indices are\n                     nonzero, they are when l=0.\n                 (d) For a crystal in the space group Pmm2, measurements of the\n                     two inequivalent octants h >= 0, k >=0, l lead to the\n                     same value as in (c), whereas measurements of the\n                     two equivalent octants h >= 0, k, l >= 0 will lead to\n                     a value of zero for _reflns_Friedel_coverage."
3116p1309
3117ssS'_diffrn_reflns_limit_h_max'
3118p1310
3119(dp1311
3120g4
3121g1303
3122sg6
3123g1304
3124ssS'_diffrn_radiation_inhomogeneity'
3125p1312
3126(dp1313
3127g18
3128S'0.0:'
3129p1314
3130sg4
3131S'numb'
3132p1315
3133sg6
3134S'              Half-width in millimetres of the incident beam in the\n               direction perpendicular to the diffraction plane.'
3135p1316
3136ssS'_diffrn_standards_scale_sigma'
3137p1317
3138(dp1318
3139g18
3140S'0.0:'
3141p1319
3142sg4
3143S'numb'
3144p1320
3145sg6
3146S'              The standard uncertainty (e.s.d.) of the individual mean\n               standard scales applied to the intensity data.'
3147p1321
3148ssS'_geom_torsion'
3149p1322
3150(dp1323
3151g4
3152S'numb'
3153p1324
3154sg6
3155S'              The torsion angle in degrees bounded by the four atom sites\n               identified by the _geom_torsion_atom_site_label_ codes. These\n               must match labels specified as _atom_site_label in the atom list.\n               The torsion-angle definition should be that of Klyne and Prelog.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.'
3156p1325
3157ssS'_citation_database_id_Medline'
3158p1326
3159(dp1327
3160g18
3161S'1:'
3162p1328
3163sg4
3164S'numb'
3165p1329
3166sg6
3167S'              Accession number used by Medline to categorize a specific\n               bibliographic entry.'
3168p1330
3169ssS'_diffrn_refln_counts_total'
3170p1331
3171(dp1332
3172g4
3173g570
3174sg6
3175g571
3176ssS'_citation_page_last'
3177p1333
3178(dp1334
3179g4
3180S'char'
3181p1335
3182sg6
3183S'              The first and last pages of the citation;  relevant for\n               journal articles, books and book chapters.'
3184p1336
3185ssS'_diffrn_crystal_treatment'
3186p1337
3187(dp1338
3188g4
3189S'char'
3190p1339
3191sg6
3192S'              Remarks about how the crystal was treated prior to the intensity\n               measurements. Particularly relevant when intensities were\n               measured at low temperature.'
3193p1340
3194ssS'_chemical_name_mineral'
3195p1341
3196(dp1342
3197g4
3198S'char'
3199p1343
3200sg6
3201S'              Mineral name accepted by the International Mineralogical\n               Association. Use only for natural minerals. See also\n               _chemical_compound_source.'
3202p1344
3203ssS'_diffrn_reflns_class_description'
3204p1345
3205(dp1346
3206g4
3207S'char'
3208p1347
3209sg6
3210S'              Description of each reflection class.'
3211p1348
3212ssS'_diffrn_radiation_collimation'
3213p1349
3214(dp1350
3215g4
3216S'char'
3217p1351
3218sg6
3219S'              The collimation or focusing applied to the radiation.'
3220p1352
3221ssS'_publ_body_contents'
3222p1353
3223(dp1354
3224g4
3225S'char'
3226p1355
3227sg6
3228S'              A text section of a paper.'
3229p1356
3230ssS'_diffrn_measurement_device_type'
3231p1357
3232(dp1358
3233g4
3234S'char'
3235p1359
3236sg6
3237S'              The make, model or name of the measurement device\n               (goniometer) used.'
3238p1360
3239ssS'_chemical_formula_analytical'
3240p1361
3241(dp1362
3242g4
3243S'char'
3244p1363
3245sg6
3246S"              Formula determined by standard chemical analysis including trace\n               elements. See the _chemical_formula_[] category description for \n               rules for writing chemical formulae. Parentheses are used only \n               for standard uncertainties (e.s.d.'s)."
3247p1364
3248ssS'_citation_database_id_CSD'
3249p1365
3250(dp1366
3251g4
3252S'char'
3253p1367
3254sg6
3255S"           Identifier ('refcode') of the database record in the Cambridge\n            Structural Database that contains details of the cited structure."
3256p1368
3257ssS'_symmetry_cell_setting'
3258p1369
3259(dp1370
3260g36
3261(lp1371
3262S'triclinic'
3263p1372
3264aS'monoclinic'
3265p1373
3266aS'orthorhombic'
3267p1374
3268aS'tetragonal'
3269p1375
3270aS'rhombohedral'
3271p1376
3272aS'trigonal'
3273p1377
3274aS'hexagonal'
3275p1378
3276aS'cubic'
3277p1379
3278asg4
3279S'char'
3280p1380
3281sg6
3282S'              The cell settings for this space-group symmetry.'
3283p1381
3284ssS'_diffrn_standard_refln_index_h'
3285p1382
3286(dp1383
3287g4
3288S'numb'
3289p1384
3290sg6
3291S'              Miller indices of standard reflections used in the diffraction\n               measurement process.'
3292p1385
3293ssS'_journal_coden_Cambridge'
3294p1386
3295(dp1387
3296g4
3297g49
3298sg6
3299g50
3300ssS'_refine_ls_extinction_expression'
3301p1388
3302(dp1389
3303g4
3304S'char'
3305p1390
3306sg6
3307S'              A description of or reference to the extinction-correction\n               equation used to apply the data item _refine_ls_extinction_coef.\n               This information must be sufficient to reproduce the\n               extinction-correction factors applied to the structure factors.'
3308p1391
3309ssS'_diffrn_standard_refln_index_l'
3310p1392
3311(dp1393
3312g4
3313g1384
3314sg6
3315g1385
3316ssS'_refine_ls_R_I_factor'
3317p1394
3318(dp1395
3319g18
3320S'0.0:'
3321p1396
3322sg4
3323S'numb'
3324p1397
3325sg6
3326S'              Residual factor R(I) for significantly intense reflections\n               (satisfying _reflns_threshold_expression) and included in\n               the refinement.\n\n               This is most often calculated in Rietveld refinements against\n               powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the specified reflections'
3327p1398
3328ssS'_journal_coeditor_email'
3329p1399
3330(dp1400
3331g4
3332g49
3333sg6
3334g50
3335ssS'_geom_bond_valence'
3336p1401
3337(dp1402
3338g4
3339S'numb'
3340p1403
3341sg6
3342S'              The bond valence calculated from _geom_bond_distance.'
3343p1404
3344ssS'_chemical_compound_source'
3345p1405
3346(dp1406
3347g4
3348S'char'
3349p1407
3350sg6
3351S'              Description of the source of the compound under study, or of the\n               parent  molecule if a simple derivative is studied. This includes\n               the place of  discovery for minerals or the actual source of a\n               natural product.'
3352p1408
3353ssS'_refln_index_l'
3354p1409
3355(dp1410
3356g4
3357S'numb'
3358p1411
3359sg6
3360S'              Miller indices of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by the cell lengths and cell angles in the CELL category.'
3361p1412
3362ssS'_geom_angle'
3363p1413
3364(dp1414
3365g4
3366S'numb'
3367p1415
3368sg6
3369S'              Angle in degrees defined by the three sites\n               _geom_angle_atom_site_label_1, *_2 and *_3. The site at *_2\n               is at the apex of the angle.'
3370p1416
3371ssS'_refln_index_k'
3372p1417
3373(dp1418
3374g4
3375g1411
3376sg6
3377g1412
3378ssS'_refln_index_h'
3379p1419
3380(dp1420
3381g4
3382g1411
3383sg6
3384g1412
3385ssS'_refine_ls_F_calc_precision'
3386p1421
3387(dp1422
3388g18
3389S'0.0:'
3390p1423
3391sg4
3392S'numb'
3393p1424
3394sg6
3395S'              This item gives an estimate of the precision resulting\n               from the numerical approximations made during the evaluation\n               of the structure factors using the expression given in\n               _refine_ls_F_calc_formula following the method outlined\n               in _refine_ls_F_calc_details.  For X-ray diffraction the\n               result is given in electrons.'
3396p1425
3397ssS'_diffrn_attenuator_scale'
3398p1426
3399(dp1427
3400g18
3401S'1.0:'
3402p1428
3403sg4
3404S'numb'
3405p1429
3406sg6
3407S'               The scale factor applied when an intensity measurement is\n                reduced by an attenuator identified by _diffrn_attenuator_code.\n                The measured intensity must be multiplied by this scale to\n                convert it to the same scale as unattenuated intensities.'
3408p1430
3409ssS'_exptl_crystal_density_meas'
3410p1431
3411(dp1432
3412g18
3413S'0.0:'
3414p1433
3415sg4
3416S'numb'
3417p1434
3418sg6
3419S'              Density values measured using standard chemical and physical\n               methods. The units are megagrams per cubic metre (grams per\n               cubic centimetre).'
3420p1435
3421ssS'_space_group_IT_number'
3422p1436
3423(dp1437
3424g18
3425S'1:230'
3426p1438
3427sg4
3428S'numb'
3429p1439
3430sg6
3431S'              The number as assigned in International Tables for\n               Crystallography Vol. A, specifying the proper affine class (i.e.\n               the orientation-preserving affine class) of space groups\n               (crystallographic space-group type) to which the space group\n               belongs.  This number defines the space-group type but not\n               the coordinate system in which it is expressed.'
3432p1440
3433ssS'_journal_date_printers_first'
3434p1441
3435(dp1442
3436g4
3437g49
3438sg6
3439g50
3440ssS'_chemical_melting_point_gt'
3441p1443
3442(dp1444
3443g18
3444S'0.0:'
3445p1445
3446sg4
3447S'numb'
3448p1446
3449sg6
3450S'              A temperature in kelvins below which (*_lt) or above\n               which (*_gt) the melting point (the temperature at which the\n               crystalline solid changes to a liquid) lies. These items allow a\n               range of temperatures to be given.\n\n               _chemical_melting_point should always be used in preference\n               to these items whenever possible.'
3451p1447
3452ssS'_publ_section_synopsis'
3453p1448
3454(dp1449
3455g4
3456g24
3457sg6
3458g25
3459ssS'_space_group_id'
3460p1450
3461(dp1451
3462g4
3463S'char'
3464p1452
3465sg6
3466S'              This is an identifier needed if _space_group_ items are looped.'
3467p1453
3468ssS'_cell_angle_alpha'
3469p1454
3470(dp1455
3471g18
3472S'0.0:180.0'
3473p1456
3474sg4
3475S'numb'
3476p1457
3477sg6
3478S'              Unit-cell angles of the reported structure in degrees.\n               The values of _refln_index_h, *_k, *_l must correspond to the\n               cell defined by these values and _cell_length_a, *_b and *_c.\n               The values of _diffrn_refln_index_h, *_k, *_l may not correspond\n               to these values if a cell transformation took place following\n               the measurement of the diffraction intensities. See also\n               _diffrn_reflns_transf_matrix_.'
3479p1458
3480ssS'_exptl_transmission_factor_min'
3481p1459
3482(dp1460
3483g18
3484S'0.0:1.0'
3485p1461
3486sg4
3487S'numb'
3488p1462
3489sg6
3490S'              The calculated minimum value of the transmission factor for\n               the specimen. Its value does not include the effects of\n               absorption in the specimen mount. The presence of this\n               item does not imply that the structure factors have been\n               corrected for absorption. The applied correction should be \n               given by _exptl_absorpt_correction_T_min.'
3491p1463
3492ssS'_diffrn_radiation_[]'
3493p1464
3494(dp1465
3495g4
3496S'null'
3497p1466
3498sg6
3499S'              Data items in the DIFFRN_RADIATION category describe the\n               radiation used in measuring the diffraction intensities, its\n               collimation and monochromatization before the sample.\n\n               Post-sample treatment of the beam is described by data items\n               in the DIFFRN_DETECTOR category.'
3500p1467
3501ssS'_chemical_temperature_sublimation_lt'
3502p1468
3503(dp1469
3504g18
3505S'0.0:'
3506p1470
3507sg4
3508S'numb'
3509p1471
3510sg6
3511S'             A temperature in kelvins below which (*_lt) or above which\n              (*_gt) the solid is known to sublime. These items allow a\n              range of temperatures to be given.\n\n              _chemical_temperature_sublimation should always be used in\n              preference to these items whenever possible.'
3512p1472
3513ssS'_cell_reciprocal_length_b'
3514p1473
3515(dp1474
3516g18
3517g940
3518sg4
3519g941
3520sg6
3521g942
3522ssS'_publ_section_title_footnote'
3523p1475
3524(dp1476
3525g4
3526g24
3527sg6
3528g25
3529ssS'_exptl_crystal_size_length'
3530p1477
3531(dp1478
3532g18
3533g159
3534sg4
3535g160
3536sg6
3537g161
3538ssS'_cell_angle_gamma'
3539p1479
3540(dp1480
3541g18
3542g1456
3543sg4
3544g1457
3545sg6
3546g1458
3547ssS'_atom_type_oxidation_number'
3548p1481
3549(dp1482
3550g18
3551S'-8:8'
3552p1483
3553sg4
3554S'numb'
3555p1484
3556sg6
3557S'              Formal oxidation state of this atom type in the structure.'
3558p1485
3559ssS'_diffrn_reflns_class_[]'
3560p1486
3561(dp1487
3562g4
3563S'null'
3564p1488
3565sg6
3566S'              Data items in the DIFFRN_REFLNS_CLASS category record details\n               about the classes of reflections measured in the diffraction\n               experiment.'
3567p1489
3568ssS'_publ_body_title'
3569p1490
3570(dp1491
3571g4
3572S'char'
3573p1492
3574sg6
3575S'              Title of the associated section of text.'
3576p1493
3577ssS'_computing_data_reduction'
3578p1494
3579(dp1495
3580g4
3581g10
3582sg6
3583g11
3584ssS'_reflns_shell_number_unique_gt'
3585p1496
3586(dp1497
3587g18
3588S'0:'
3589p1498
3590sg4
3591S'numb'
3592p1499
3593sg6
3594S'              The total number of significantly intense reflections\n               (see _reflns_threshold_expression) resulting from merging\n               measured symmetry-equivalent reflections for this resolution\n               shell.'
3595p1500
3596ssS'_exptl_special_details'
3597p1501
3598(dp1502
3599g4
3600S'char'
3601p1503
3602sg6
3603S'              Any special information about the experimental work prior to the\n               intensity measurements. See also _exptl_crystal_preparation.'
3604p1504
3605ssS'_diffrn_orient_refln_angle_chi'
3606p1505
3607(dp1506
3608g4
3609g5
3610sg6
3611g7
3612ssS'_diffrn_radiation_wavelength_[]'
3613p1507
3614(dp1508
3615g4
3616S'null'
3617p1509
3618sg6
3619S'              Data items in the DIFFRN_RADIATION_WAVELENGTH category describe\n               the wavelength of the radiation used in measuring the diffraction\n               intensities. Items may be looped to identify and assign weights\n               to distinct wavelength components from a polychromatic beam.'
3620p1510
3621ssS'_refine_special_details'
3622p1511
3623(dp1512
3624g4
3625S'char'
3626p1513
3627sg6
3628S'              Description of special aspects of the refinement process.'
3629p1514
3630ssS'_exptl_crystal_face_diffr_psi'
3631p1515
3632(dp1516
3633g4
3634g747
3635sg6
3636g748
3637ssS'_reflns_class_R_Fsqd_factor'
3638p1517
3639(dp1518
3640g18
3641S'0.0:'
3642p1519
3643sg4
3644S'numb'
3645p1520
3646sg6
3647S'              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors, for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _reflns_class_d_res_high and _reflns_class_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class.'
3648p1521
3649ssS'_cell_measurement_temperature'
3650p1522
3651(dp1523
3652g18
3653S'0.0:'
3654p1524
3655sg4
3656S'numb'
3657p1525
3658sg6
3659S'              The temperature in kelvins at which the unit-cell parameters\n               were measured (not the temperature of synthesis).'
3660p1526
3661ssS'_diffrn_refln_[]'
3662p1527
3663(dp1528
3664g4
3665S'null'
3666p1529
3667sg6
3668S'              Data items in the DIFFRN_REFLN category record details about\n               the intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               (The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity  measurements. The DIFFRN_REFLNS data items\n               are not looped.)'
3669p1530
3670ssS'_journal_issue'
3671p1531
3672(dp1532
3673g4
3674g49
3675sg6
3676g50
3677ssS'_atom_site_Cartn_x'
3678p1533
3679(dp1534
3680g4
3681S'numb'
3682p1535
3683sg6
3684S'              The atom-site coordinates in angstroms specified according to a\n               set of orthogonal Cartesian axes related to the cell axes as\n               specified by the _atom_sites_Cartn_transform_axes description.'
3685p1536
3686ssS'_publ_manuscript_incl_extra_defn'
3687p1537
3688(dp1538
3689g36
3690(lp1539
3691S'no'
3692p1540
3693aS'n'
3694aS'yes'
3695p1541
3696aS'y'
3697asg4
3698S'char'
3699p1542
3700sg6
3701S'              Flags whether the corresponding data item marked for inclusion\n               in a journal request list is a standard CIF definition or not.'
3702p1543
3703sg211
3704(lp1544
3705S'not a standard CIF data name'
3706p1545
3707aS'abbreviation for "no"'
3708p1546
3709aS'a standard CIF data name'
3710p1547
3711aS'abbreviation for "yes"'
3712p1548
3713assS'_atom_site_Cartn_z'
3714p1549
3715(dp1550
3716g4
3717g1535
3718sg6
3719g1536
3720ssS'_reflns_shell_Rmerge_F_all'
3721p1551
3722(dp1552
3723g18
3724S'0.0:'
3725p1553
3726sg4
3727S'numb'
3728p1554
3729sg6
3730S'              The value of Rmerge(F) for all reflections in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection.'
3731p1555
3732ssS'_reflns_shell_percent_possible_all'
3733p1556
3734(dp1557
3735g18
3736S'0.0:100.0'
3737p1558
3738sg4
3739S'numb'
3740p1559
3741sg6
3742S'              The percentage of geometrically possible reflections\n               represented by all reflections measured for this\n               resolution shell.'
3743p1560
3744ssS'_atom_site_aniso_B_22'
3745p1561
3746(dp1562
3747g4
3748g505
3749sg6
3750g506
3751ssS'_atom_site_aniso_B_23'
3752p1563
3753(dp1564
3754g4
3755g505
3756sg6
3757g506
3758ssS'_reflns_class_description'
3759p1565
3760(dp1566
3761g4
3762S'char'
3763p1567
3764sg6
3765S'              Description of each reflection class.'
3766p1568
3767ssS'_diffrn_refln_attenuator_code'
3768p1569
3769(dp1570
3770g4
3771S'char'
3772p1571
3773sg6
3774S'              The code identifying the attenuator setting for this reflection.\n               This code must match one of the _diffrn_attenuator_code values.'
3775p1572
3776ssS'_exptl_crystal_size_max'
3777p1573
3778(dp1574
3779g18
3780g159
3781sg4
3782g160
3783sg6
3784g161
3785ssS'_exptl_crystal_recrystallization_method'
3786p1575
3787(dp1576
3788g4
3789S'char'
3790p1577
3791sg6
3792S'              Describes the method used to recrystallize the sample.\n               Sufficient details should be given for the procedure to be\n               repeated.  The temperature or temperatures should be given as\n               well as details of the solvent, flux or carrier gas with\n               concentrations or pressures and ambient atmosphere.'
3793p1578
3794ssS'_exptl_crystal_size_rad'
3795p1579
3796(dp1580
3797g18
3798g159
3799sg4
3800g160
3801sg6
3802g161
3803ssS'_diffrn_refln_intensity_net'
3804p1581
3805(dp1582
3806g18
3807S'0:'
3808p1583
3809sg4
3810S'numb'
3811p1584
3812sg6
3813S'              Net intensity calculated from the diffraction counts after\n               the attenuator and standard scales have been applied.'
3814p1585
3815ssS'_geom_bond_distance'
3816p1586
3817(dp1587
3818g18
3819S'0.0:'
3820p1588
3821sg4
3822S'numb'
3823p1589
3824sg6
3825S'              The intramolecular bond distance in angstroms.'
3826p1590
3827ssS'_atom_sites_fract_tran_matrix_11'
3828p1591
3829(dp1592
3830g4
3831g287
3832sg6
3833g288
3834ssS'_diffrn_reflns_Laue_measured_fraction_max'
3835p1593
3836(dp1594
3837g18
3838S'0:1.0'
3839p1595
3840sg4
3841S'numb'
3842p1596
3843sg6
3844S'              Fraction of Laue unique reflections (symmetry-independent in\n               the Laue group) measured out to the resolution given in\n               _diffrn_reflns_resolution_max or _diffrn_reflns_theta_max.\n               The Laue group always contains a centre of symmetry so that the\n               reflection h,k,l is always equivalent to the reflection -h,-k,-l\n               even in space groups without a centre of symmetry.'
3845p1597
3846ssS'_reflns_number_observed'
3847p1598
3848(dp1599
3849g18
3850S'0:'
3851p1600
3852sg4
3853S'numb'
3854p1601
3855sg6
3856S"              The number of 'observed' reflections in the _refln_ list (not\n               the _diffrn_refln_ list). The observed reflections satisfy the\n               threshold criterion specified by _reflns_threshold_expression\n               (or the deprecated item _reflns_observed_criterion). They may\n               include Friedel-equivalent reflections according to the nature\n               of the structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details."
3857p1602
3858ssS'_refine_ls_class_d_res_low'
3859p1603
3860(dp1604
3861g18
3862S'0.0:'
3863p1605
3864sg4
3865S'numb'
3866p1606
3867sg6
3868S'              For each reflection class, the lowest resolution in angstroms\n               for the reflections used in the refinement. This is\n               the highest d value in a reflection class.'
3869p1607
3870ssS'_atom_site_label_component_0'
3871p1608
3872(dp1609
3873g4
3874S'char'
3875p1610
3876sg6
3877S'              Component 0 is normally a code which matches identically with\n               one of the _atom_type_symbol codes. If this is the case, then the\n               rules governing the _atom_type_symbol code apply. If, however,\n               the data item _atom_site_type_symbol is also specified in the\n               atom-site list, component 0 need not match this symbol or adhere\n               to any of the _atom_type_symbol rules.\n               Component 1 is referred to as the "atom number". When component 0\n               is the atom-type code, it is used to number the sites with the\n               same atom type. This component code must start with at least one\n               digit which is not followed by a + or - sign (to distinguish it\n               from the component 0 rules).\n               Components 2 to 6 contain the identifier, residue, sequence,\n               asymmetry identifier and alternate codes, respectively. These\n               codes may be composed of any characters except an underscore.'
3878p1611
3879ssS'_citation_book_publisher'
3880p1612
3881(dp1613
3882g4
3883S'char'
3884p1614
3885sg6
3886S'              The name of the publisher of the citation; relevant\n               for books or book chapters.'
3887p1615
3888ssS'_atom_site_label_component_2'
3889p1616
3890(dp1617
3891g4
3892g1610
3893sg6
3894g1611
3895ssS'_diffrn_reflns_class_d_res_low'
3896p1618
3897(dp1619
3898g18
3899S'0.0:'
3900p1620
3901sg4
3902S'numb'
3903p1621
3904sg6
3905S'              The highest value in angstroms of the interplanar\n               spacings of the reflections in each reflection class.\n               This is called the lowest resolution for this reflection class.'
3906p1622
3907ssS'_reflns_shell_Rmerge_I_gt'
3908p1623
3909(dp1624
3910g18
3911S'0.0:'
3912p1625
3913sg4
3914S'numb'
3915p1626
3916sg6
3917S'              The value of Rmerge(I) for significantly intense reflections\n               (see _reflns_threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection.'
3918p1627
3919ssS'_atom_site_label_component_5'
3920p1628
3921(dp1629
3922g4
3923g1610
3924sg6
3925g1611
3926ssS'_atom_site_label_component_6'
3927p1630
3928(dp1631
3929g4
3930g1610
3931sg6
3932g1611
3933ssS'_diffrn_reflns_resolution_max'
3934p1632
3935(dp1633
3936g18
3937S'0.0:'
3938p1634
3939sg4
3940S'numb'
3941p1635
3942sg6
3943S'              Maximum resolution in reciprocal angstroms of the measured\n               diffraction pattern. The fraction of unique reflections\n               measured out to this angle is given by\n               _diffrn_measured_fraction_theta_max'
3944p1636
3945ssS'_diffrn_source_power'
3946p1637
3947(dp1638
3948g18
3949S'0.0:'
3950p1639
3951sg4
3952S'numb'
3953p1640
3954sg6
3955S'              The power in kilowatts at which the radiation source was\n               operated.'
3956p1641
3957ssS'_diffrn_reflns_transf_matrix_13'
3958p1642
3959(dp1643
3960g4
3961g32
3962sg6
3963g33
3964ssS'_diffrn_refln_wavelength_id'
3965p1644
3966(dp1645
3967g4
3968S'char'
3969p1646
3970sg6
3971S'              Code identifying the wavelength in the _diffrn_radiation_ list.'
3972p1647
3973ssS'_atom_type_scat_Cromer_Mann_c'
3974p1648
3975(dp1649
3976g4
3977g104
3978sg6
3979g105
3980ssS'_symmetry_Int_Tables_number'
3981p1650
3982(dp1651
3983g18
3984S'1:230'
3985p1652
3986sg4
3987S'numb'
3988p1653
3989sg6
3990S'              Space-group number from International Tables for Crystallography\n               Vol. A (2002).'
3991p1654
3992ssS'_exptl_crystal_pressure_history'
3993p1655
3994(dp1656
3995g4
3996S'char'
3997p1657
3998sg6
3999S'              Relevant details concerning the pressure history of the\n               sample.'
4000p1658
4001ssS'_citation_title'
4002p1659
4003(dp1660
4004g4
4005S'char'
4006p1661
4007sg6
4008S'              The title of the citation;  relevant for journal articles, books\n               and book chapters.'
4009p1662
4010ssS'_refine_ls_d_res_high'
4011p1663
4012(dp1664
4013g18
4014S'0.0:'
4015p1665
4016sg4
4017S'numb'
4018p1666
4019sg6
4020S'              The smallest value in angstroms of the interplanar spacings\n               of the reflections used in the refinement. This is called\n               the highest resolution.'
4021p1667
4022ssS'_atom_type_scat_versus_stol_list'
4023p1668
4024(dp1669
4025g4
4026S'char'
4027p1670
4028sg6
4029S'              A table of scattering factors as a function of sin theta over\n               lambda. This table should be well commented to indicate the\n               items present. Regularly formatted lists are strongly\n               recommended.'
4030p1671
4031ssS'_chemical_name_structure_type'
4032p1672
4033(dp1673
4034g4
4035S'char'
4036p1674
4037sg6
4038S'              Commonly used structure-type name. Usually only applied to\n               minerals or inorganic compounds.'
4039p1675
4040ssS'_chemical_identifier_inchi'
4041p1676
4042(dp1677
4043g4
4044S'char'
4045p1678
4046sg6
4047S'              The IUPAC International Chemical Identifier (InChI) is\n               a textual identifier  for chemical substances, designed \n               to provide a standard and human-readable way to \n               encode molecular information and to facilitate the\n               search for such information in databases and on the\n               web.\n\n               Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14.\n                    http://www.iupac.org/inchi/'
4048p1679
4049ssS'_cell_measurement_pressure'
4050p1680
4051(dp1681
4052g18
4053S'0.0:'
4054p1682
4055sg4
4056S'numb'
4057p1683
4058sg6
4059S'              The pressure in kilopascals at which the unit-cell parameters\n               were measured (not the pressure at which the sample was\n               synthesized).'
4060p1684
4061ssS'_computing_[]'
4062p1685
4063(dp1686
4064g4
4065S'null'
4066p1687
4067sg6
4068S'              Data items in the COMPUTING category record details about the\n               computer programs used in the crystal structure analysis.'
4069p1688
4070ssS'_diffrn_source_[]'
4071p1689
4072(dp1690
4073g4
4074S'null'
4075p1691
4076sg6
4077S'              Data items in the DIFFRN_SOURCE category record details of\n               the source of radiation used in the diffraction experiment.'
4078p1692
4079ssS'_diffrn_radiation_wavelength_id'
4080p1693
4081(dp1694
4082g4
4083S'char'
4084p1695
4085sg6
4086S'              An arbitrary code identifying each value of\n               _diffrn_radiation_wavelength. Items in the DIFFRN_RADIATION\n               category are looped when multiple wavelengths are used.\n               This code is used to link with the _diffrn_refln_ list. It\n               must match with one of the _diffrn_refln_wavelength_id codes.'
4087p1696
4088ssS'_chemical_conn_atom_NCA'
4089p1697
4090(dp1698
4091g18
4092S'0:'
4093p1699
4094sg4
4095S'numb'
4096p1700
4097sg6
4098S'              The number of connected atoms excluding terminal hydrogen atoms.'
4099p1701
4100ssS'_citation_author_[]'
4101p1702
4102(dp1703
4103g4
4104S'null'
4105p1704
4106sg6
4107S'              Data items in the CITATION_AUTHOR category record details\n               about the authors associated with the citations in the\n               _citation_ list.'
4108p1705
4109ssS'_chemical_conn_atom_type_symbol'
4110p1706
4111(dp1707
4112g4
4113S'char'
4114p1708
4115sg6
4116S'              A code identifying the atom type. This code must match an\n               _atom_type_symbol code in the _atom_type_ list or be a\n               recognizable element symbol.'
4117p1709
4118ssS'_geom_bond_multiplicity'
4119p1710
4120(dp1711
4121g18
4122S'0:'
4123p1712
4124sg4
4125S'numb'
4126p1713
4127sg6
4128S'              The number of times the given bond appears in the environment\n               of the atoms labelled _geom_bond_atom_site_label_1. In cases\n               where the full list of bonds is given, one of the series of\n               equivalent bonds may be assigned the appropriate multiplicity\n               while the others are assigned a value of 0.'
4129p1714
4130ssS'_citation_abstract'
4131p1715
4132(dp1716
4133g4
4134S'char'
4135p1717
4136sg6
4137S'              Abstract for the citation. This is used most when the\n               citation is extracted from a bibliographic database that\n               contains full text or abstract information.'
4138p1718
4139ssS'_publ_contact_author_name'
4140p1719
4141(dp1720
4142g4
4143S'char'
4144p1721
4145sg6
4146S'              The name of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff.'
4147p1722
4148ssS'_diffrn_ambient_pressure_lt'
4149p1723
4150(dp1724
4151g18
4152S'0.0:'
4153p1725
4154sg4
4155S'numb'
4156p1726
4157sg6
4158S'              The mean hydrostatic pressure in kilopascals above which (*_gt)\n               or below which (*_lt) the intensities were measured. These\n               items allow for a pressure range to be given.\n\n               _diffrn_ambient_pressure should always be used in\n               preference to these items whenever possible.'
4159p1727
4160ssS'_reflns_class_number_gt'
4161p1728
4162(dp1729
4163g18
4164S'0.0:'
4165p1730
4166sg4
4167S'numb'
4168p1731
4169sg6
4170S'              For each reflection class, the number of significantly intense\n               reflections (see _reflns_threshold_expression) in the _refln_\n               list (not the _diffrn_refln_ list). This may include Friedel-\n               equivalent reflections (i.e. those which are symmetry-equivalent\n               under the Laue symmetry but inequivalent under the crystal\n               class)  according to the nature of the structure and the\n               procedures used. Special characteristics of the reflections\n               included in the _refln_ list should be given in the item\n               _reflns_special_details.'
4171p1732
4172ssS'_geom_contact_site_symmetry_1'
4173p1733
4174(dp1734
4175g4
4176S'char'
4177p1735
4178sg6
4179S"              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the contact. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."
4180p1736
4181ssS'_geom_contact_site_symmetry_2'
4182p1737
4183(dp1738
4184g4
4185g1735
4186sg6
4187g1736
4188ssS'_valence_param_atom_2'
4189p1739
4190(dp1740
4191g4
4192S'char'
4193p1741
4194sg6
4195S'              The element symbol of the second atom forming the bond whose\n               bond-valence parameters are given in this category.'
4196p1742
4197ssS'_journal_coeditor_notes'
4198p1743
4199(dp1744
4200g4
4201g49
4202sg6
4203g50
4204ssS'_diffrn_reflns_class_av_R_eq'
4205p1745
4206(dp1746
4207g18
4208S'0.0:'
4209p1747
4210sg4
4211S'numb'
4212p1748
4213sg6
4214S'              For each reflection class, the residual\n               [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections\n               used to calculate the average intensity av(I). The av|del(I)|\n               term is the average absolute difference between av(I) and the\n               individual intensities.'
4215p1749
4216ssS'_refln_phase_calc'
4217p1750
4218(dp1751
4219g4
4220S'numb'
4221p1752
4222sg6
4223S'              The calculated structure-factor phase in degrees.'
4224p1753
4225ssS'_atom_site_aniso_B_11'
4226p1754
4227(dp1755
4228g4
4229g505
4230sg6
4231g506
4232ssS'_journal_index_[]'
4233p1756
4234(dp1757
4235g4
4236S'null'
4237p1758
4238sg6
4239S'              Data items in the JOURNAL_INDEX category are used to list\n               terms used to generate the journal indexes.\n\n               The creator of a CIF will not normally specify these data items.'
4240p1759
4241ssS'_exptl_crystal_density_meas_temp'
4242p1760
4243(dp1761
4244g18
4245S'0.0:'
4246p1762
4247sg4
4248S'numb'
4249p1763
4250sg6
4251S'              Temperature in kelvins at which _exptl_crystal_density_meas\n               was determined.'
4252p1764
4253ssS'_refine_ls_goodness_of_fit_obs'
4254p1765
4255(dp1766
4256g18
4257S'0.0:'
4258p1767
4259sg4
4260S'numb'
4261p1768
4262sg6
4263S'              The least-squares goodness-of-fit parameter S for observed\n               reflections (see _reflns_observed_criterion) after the final\n               cycle of refinement. Ideally, account should be taken of\n               parameters restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty (e.s.d.)\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections'
4264p1769
4265ssS'_reflns_[]'
4266p1770
4267(dp1771
4268g4
4269S'null'
4270p1772
4271sg6
4272S'              Data items in the REFLNS category record details about the\n               reflections used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped.'
4273p1773
4274ssS'_diffrn_measurement_specimen_support'
4275p1774
4276(dp1775
4277g4
4278S'char'
4279p1776
4280sg6
4281S'              The physical device used to support the crystal during data\n               collection.'
4282p1777
4283ssS'_citation_language'
4284p1778
4285(dp1779
4286g4
4287S'char'
4288p1780
4289sg6
4290S'              Language in which the cited article is written.'
4291p1781
4292ssS'_chemical_formula_sum'
4293p1782
4294(dp1783
4295g4
4296S'char'
4297p1784
4298sg6
4299S'              See the _chemical_formula_[] category description for the rules \n               for writing chemical formulae in which all discrete bonded \n               residues and ions are summed over the constituent elements, \n               following the ordering given in general rule (5) in the \n               _chemical_formula_[] category description. Parentheses are not \n               normally used.'
4300p1785
4301ssS'_refine_ls_F_calc_formula'
4302p1786
4303(dp1787
4304g4
4305S'char'
4306p1788
4307sg6
4308S'              Analytical expression used to calculate the structure factors.  '
4309p1789
4310ssS'_refln_F_calc'
4311p1790
4312(dp1791
4313g4
4314S'numb'
4315p1792
4316sg6
4317S'              The calculated, measured and standard uncertainty (derived from\n               measurement) of the structure factors (in electrons for\n               X-ray diffraction).'
4318p1793
4319ssS'_reflns_limit_l_max'
4320p1794
4321(dp1795
4322g4
4323g324
4324sg6
4325g325
4326ssS'_exptl_crystal_[]'
4327p1796
4328(dp1797
4329g4
4330S'null'
4331p1798
4332sg6
4333S'              Data items in the EXPTL_CRYSTAL category record details about\n               experimental measurements on the crystal or crystals used,\n               such as shape, size or density.'
4334p1799
4335ssS'_refine_ls_class_R_factor_gt'
4336p1800
4337(dp1801
4338g18
4339g713
4340sg4
4341g714
4342sg6
4343g715
4344ssS'_exptl_crystal_size_mid'
4345p1802
4346(dp1803
4347g18
4348g159
4349sg4
4350g160
4351sg6
4352g161
4353ssS'_reflns_shell_meanI_over_sigI_all'
4354p1804
4355(dp1805
4356g4
4357S'numb'
4358p1806
4359sg6
4360S'              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in the resolution shell.'
4361p1807
4362ssS'_refine_ls_wR_factor_obs'
4363p1808
4364(dp1809
4365g18
4366S'0.0:'
4367p1810
4368sg4
4369S'numb'
4370p1811
4371sg6
4372S"              Weighted residual factors for the reflections classified as\n               'observed' (see _reflns_observed_criterion) and included\n               in the refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections"
4373p1812
4374ssS'_atom_type_symbol'
4375p1813
4376(dp1814
4377g4
4378S'char'
4379p1815
4380sg6
4381S'              The code used to identify the atom species (singular or plural)\n               representing this atom type. Normally this code is the element\n               symbol. The code may be composed of any character except an\n               underscore with the additional proviso that digits designate an\n               oxidation state and must be followed by a + or - character.'
4382p1816
4383ssS'_journal_date_printers_final'
4384p1817
4385(dp1818
4386g4
4387g49
4388sg6
4389g50
4390ssS'_diffrn_standard_refln_code'
4391p1819
4392(dp1820
4393g4
4394S'char'
4395p1821
4396sg6
4397S'              The code identifying a reflection measured as a standard\n               reflection with the indices _diffrn_standard_refln_index_.\n               This is the same code as the  _diffrn_refln_standard_code in\n               the _diffrn_refln_ list.'
4398p1822
4399ssS'_publ_section_exptl_solution'
4400p1823
4401(dp1824
4402g4
4403g24
4404sg6
4405g25
4406ssS'_diffrn_refln_elapsed_time'
4407p1825
4408(dp1826
4409g18
4410S'0.0:'
4411p1827
4412sg4
4413S'numb'
4414p1828
4415sg6
4416S'              Elapsed time in minutes from the start of the diffraction\n               experiment to the measurement of this intensity.'
4417p1829
4418ssS'_reflns_shell_number_measured_obs'
4419p1830
4420(dp1831
4421g18
4422S'0.0:'
4423p1832
4424sg4
4425S'numb'
4426p1833
4427sg6
4428S"              The number of reflections classified as 'observed'\n               (see _reflns_observed_criterion) measured for this\n               resolution shell."
4429p1834
4430ssS'_exptl_crystal_face_[]'
4431p1835
4432(dp1836
4433g4
4434S'null'
4435p1837
4436sg6
4437S'              Data items in the EXPTL_CRYSTAL_FACE category record details\n               of the crystal faces.'
4438p1838
4439ssS'_atom_site_attached_hydrogens'
4440p1839
4441(dp1840
4442g18
4443S'0:8'
4444p1841
4445sg4
4446S'numb'
4447p1842
4448sg6
4449S'              The number of hydrogen atoms attached to the atom at this site\n               excluding any hydrogen atoms for which coordinates (measured or\n               calculated) are given.'
4450p1843
4451ssS'_exptl_absorpt_coefficient_mu'
4452p1844
4453(dp1845
4454g18
4455S'0.0:'
4456p1846
4457sg4
4458S'numb'
4459p1847
4460sg6
4461S'              The absorption coefficient mu in reciprocal millimetres\n               calculated from the atomic content of the cell, the density and\n               the radiation wavelength.'
4462p1848
4463ssS'_atom_site_aniso_type_symbol'
4464p1849
4465(dp1850
4466g4
4467S'char'
4468p1851
4469sg6
4470S'              This _atom_type_symbol code links the anisotropic atom\n               parameters to the atom-type data associated with this site and\n               must match one of the _atom_type_symbol codes in this list.'
4471p1852
4472ssS'_citation_journal_volume'
4473p1853
4474(dp1854
4475g4
4476S'char'
4477p1855
4478sg6
4479S'              Volume number of the journal cited;  relevant for journal\n               articles.'
4480p1856
4481ssS'_diffrn_reflns_theta_full'
4482p1857
4483(dp1858
4484g18
4485S'0.0:90.0'
4486p1859
4487sg4
4488S'numb'
4489p1860
4490sg6
4491S'              The theta angle (in degrees) at which the measured reflection\n               count is close to complete. The fraction of unique reflections\n               measured out to this angle is given by\n               _diffrn_measured_fraction_theta_full.'
4492p1861
4493ssS'_refln_F_sigma'
4494p1862
4495(dp1863
4496g4
4497g1792
4498sg6
4499g1793
4500ssS'_diffrn_refln_scan_time_backgd'
4501p1864
4502(dp1865
4503g18
4504S'0.0:'
4505p1866
4506sg4
4507S'numb'
4508p1867
4509sg6
4510S'              The time spent measuring each background in seconds.'
4511p1868
4512ssS'_refine_ls_shift/su_mean_lt'
4513p1869
4514(dp1870
4515g18
4516S'0.0:'
4517p1871
4518sg4
4519S'numb'
4520p1872
4521sg6
4522S'              An upper limit for the average ratio of the final\n               least-squares parameter shift to the\n               final standard uncertainty.  This\n               item is used when the average value of the shift divided by\n               the final standard uncertainty is too small to measure.'
4523p1873
4524ssS'_chemical_conn_bond_type'
4525p1874
4526(dp1875
4527g36
4528(lp1876
4529S'sing'
4530p1877
4531aS'doub'
4532p1878
4533aS'trip'
4534p1879
4535aS'quad'
4536p1880
4537aS'arom'
4538p1881
4539aS'poly'
4540p1882
4541aS'delo'
4542p1883
4543aS'pi'
4544p1884
4545asg4
4546S'char'
4547p1885
4548sg6
4549S'              The chemical bond type associated with the connection between\n               the two sites _chemical_conn_bond_atom_1 and *_2.'
4550p1886
4551sg211
4552(lp1887
4553S'single bond'
4554p1888
4555aS'double bond'
4556p1889
4557aS'triple bond'
4558p1890
4559aS'quadruple bond'
4560p1891
4561aS'aromatic bond'
4562p1892
4563aS'polymeric bond'
4564p1893
4565aS'delocalized double bond'
4566p1894
4567aS'pi bond'
4568p1895
4569assS'_diffrn_orient_matrix_UB_31'
4570p1896
4571(dp1897
4572g4
4573g936
4574sg6
4575g937
4576ssS'_diffrn_orient_matrix_UB_33'
4577p1898
4578(dp1899
4579g4
4580g936
4581sg6
4582g937
4583ssS'_reflns_class_d_res_high'
4584p1900
4585(dp1901
4586g18
4587S'0.0:'
4588p1902
4589sg4
4590S'numb'
4591p1903
4592sg6
4593S'              For each reflection class, the highest resolution in angstroms\n               for the reflections used in the refinement. This is the smallest\n               d value.'
4594p1904
4595ssS'_exptl_crystal_colour_modifier'
4596p1905
4597(dp1906
4598g36
4599(lp1907
4600S'light'
4601p1908
4602aS'dark'
4603p1909
4604aS'whitish'
4605p1910
4606aS'blackish'
4607p1911
4608aS'grayish'
4609p1912
4610aS'brownish'
4611p1913
4612aS'reddish'
4613p1914
4614aS'pinkish'
4615p1915
4616aS'orangish'
4617p1916
4618aS'yellowish'
4619p1917
4620aS'greenish'
4621p1918
4622aS'bluish'
4623p1919
4624asg4
4625S'char'
4626p1920
4627sg6
4628S"             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."
4629p1921
4630ssS'_symmetry_equiv_pos_as_xyz'
4631p1922
4632(dp1923
4633g4
4634S'char'
4635p1924
4636sg6
4637S"              Symmetry-equivalent position in the 'xyz' representation. Except\n               for the space group P1, these data will be repeated in a loop.\n               The format of the data item is as per International Tables for\n               Crystallography Vol. A. (2002). All equivalent positions should\n               be entered, including those for lattice centring and a centre of\n               symmetry, if present.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z; \n               i.e. the operation labelled 1 should be the identity\n               operation."
4638p1925
4639ssS'_atom_type_scat_dispersion_imag'
4640p1926
4641(dp1927
4642g4
4643S'numb'
4644p1928
4645sg6
4646S"              The imaginary and real components of the anomalous-dispersion\n               scattering factor, f'' and f', in electrons for this atom type\n               and the radiation given in _diffrn_radiation_wavelength."
4647p1929
4648ssS'_geom_angle_[]'
4649p1930
4650(dp1931
4651g4
4652S'null'
4653p1932
4654sg6
4655S'              Data items in the GEOM_ANGLE category record details about the\n               bond angles as calculated from the ATOM,\n               CELL and SYMMETRY data.'
4656p1933
4657ssS'_diffrn_reflns_class_av_uI/I'
4658p1934
4659(dp1935
4660g18
4661S'0.0:'
4662p1936
4663sg4
4664S'numb'
4665p1937
4666sg6
4667S'              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class.'
4668p1938
4669ssS'_citation_id'
4670p1939
4671(dp1940
4672g4
4673S'char'
4674p1941
4675sg6
4676S"              The value of _citation_id must uniquely identify a record in the\n               _citation_ list.\n\n               The _citation_id 'primary' should be used to indicate the\n               citation that the author(s) consider to be the most pertinent to\n               the contents of the data block.\n\n               Note that this item need not be a number;  it can be any unique\n               identifier."
4677p1942
4678ssS'_valence_param_atom_1_valence'
4679p1943
4680(dp1944
4681g4
4682S'numb'
4683p1945
4684sg6
4685S'              The valence (formal charge) of the first atom whose\n               bond-valence parameters are given in this category.'
4686p1946
4687ssS'_atom_type_scat_dispersion_source'
4688p1947
4689(dp1948
4690g4
4691S'char'
4692p1949
4693sg6
4694S'              Reference to source of real and imaginary dispersion\n               corrections for scattering factors used for this atom type.'
4695p1950
4696ssS'_atom_site_[]'
4697p1951
4698(dp1952
4699g4
4700S'null'
4701p1953
4702sg6
4703S'              Data items in the ATOM_SITE category record details about\n               the atom sites in a crystal structure, such as the positional\n               coordinates, atomic displacement parameters, and magnetic moments\n               and directions.'
4704p1954
4705ssS'_cell_volume'
4706p1955
4707(dp1956
4708g18
4709S'0.0:'
4710p1957
4711sg4
4712S'numb'
4713p1958
4714sg6
4715S'              Cell volume V in angstroms cubed.\n\n               V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)\n                           + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^\n\n               a     = _cell_length_a\n               b     = _cell_length_b\n               c     = _cell_length_c\n               alpha = _cell_angle_alpha\n               beta  = _cell_angle_beta\n               gamma = _cell_angle_gamma'
4716p1959
4717ssS'_atom_site_Cartn_y'
4718p1960
4719(dp1961
4720g4
4721g1535
4722sg6
4723g1536
4724ssS'_chemical_formula_moiety'
4725p1962
4726(dp1963
4727g4
4728S'char'
4729p1964
4730sg6
4731S"              Formula with each discrete bonded residue or ion shown as a\n               separate moiety. See the _chemical_formula_[] category \n               description for rules for writing chemical formulae. In addition \n               to the general formulae requirements, the following rules apply:\n                  (1) Moieties are separated by commas ','.\n                  (2) The order of elements within a moiety follows general rule\n                     (5) in the _chemical_formula_[] category description.\n                  (3) Parentheses are not used within moieties but may surround\n                     a moiety. Parentheses may not be nested.\n                  (4) Charges should be placed at the end of the moiety. The\n                     charge '+' or '-' may be preceded by a numerical multiplier\n                     and should be separated from the last (element symbol +\n                     count) by a space. Pre- or post-multipliers may be used for\n                     individual moieties."
4732p1965
4733ssS'_diffrn_refln_crystal_id'
4734p1966
4735(dp1967
4736g4
4737S'char'
4738p1968
4739sg6
4740S'              Code identifying each crystal if multiple crystals are used. Is\n               used to link with _exptl_crystal_id in the _exptl_crystal_ list.'
4741p1969
4742ssS'_refine_ls_abs_structure_details'
4743p1970
4744(dp1971
4745g4
4746S'char'
4747p1972
4748sg6
4749S'              The nature of the absolute structure and how it was determined.'
4750p1973
4751ssS'_atom_site_chemical_conn_number'
4752p1974
4753(dp1975
4754g18
4755S'1:'
4756p1976
4757sg4
4758S'numb'
4759p1977
4760sg6
4761S'              This number links an atom site to the chemical connectivity list.\n               It must match a number specified by _chemical_conn_atom_number.'
4762p1978
4763ssS'_database_code_depnum_ccdc_journal'
4764p1979
4765(dp1980
4766g4
4767S'char'
4768p1981
4769sg6
4770S'              Deposition numbers assigned by various journals to files\n               containing structural information archived by the Cambridge\n               Crystallographic Data Centre (CCDC).'
4771p1982
4772ssS'_publ_contact_author_address'
4773p1983
4774(dp1984
4775g4
4776S'char'
4777p1985
4778sg6
4779S'              The address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff.'
4780p1986
4781ssS'_exptl_crystal_density_diffrn'
4782p1987
4783(dp1988
4784g18
4785S'0.0:'
4786p1989
4787sg4
4788S'numb'
4789p1990
4790sg6
4791S'              Density values calculated from the crystal cell and contents. The\n               units are megagrams per cubic metre (grams per cubic centimetre).'
4792p1991
4793ssS'_refln_A_calc'
4794p1992
4795(dp1993
4796g4
4797S'numb'
4798p1994
4799sg6
4800S'              The calculated and measured structure-factor component A\n               (in electrons for X-ray diffraction).\n\n               A =|F|cos(phase)'
4801p1995
4802ssS'_exptl_crystal_face_perp_dist'
4803p1996
4804(dp1997
4805g18
4806S'0.0:'
4807p1998
4808sg4
4809S'numb'
4810p1999
4811sg6
4812S'              The perpendicular distance in millimetres from the face to the\n               centre of rotation of the crystal.'
4813p2000
4814ssS'_citation_[]'
4815p2001
4816(dp2002
4817g4
4818S'null'
4819p2003
4820sg6
4821S'              Data items in the CITATION category record details about the\n               literature cited as being relevant to the contents of the data\n               block.'
4822p2004
4823ssS'_geom_angle_site_symmetry_2'
4824p2005
4825(dp2006
4826g4
4827S'char'
4828p2007
4829sg6
4830S"              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."
4831p2008
4832ssS'_reflns_shell_meanI_over_sigI_gt'
4833p2009
4834(dp2010
4835g4
4836S'numb'
4837p2011
4838sg6
4839S'              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns_threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in the\n               resolution shell.'
4840p2012
4841ssS'_geom_angle_site_symmetry_1'
4842p2013
4843(dp2014
4844g4
4845g2007
4846sg6
4847g2008
4848ssS'_publ_author_id_iucr'
4849p2015
4850(dp2016
4851g4
4852S'char'
4853p2017
4854sg6
4855S'              Identifier in the IUCr contact database of a publication\n               author.  This identifier may be available from the World\n               Directory of Crystallographers (http://wdc.iucr.org).'
4856p2018
4857ssS'_journal_[]'
4858p2019
4859(dp2020
4860g4
4861S'null'
4862p2021
4863sg6
4864S'              Data items in the JOURNAL category record details about the\n               book-keeping by the journal staff when processing\n               a CIF submitted for publication.\n\n               The creator of a CIF will not normally specify these data items.\n               The data names are not defined in the dictionary because they are\n               for journal use only.'
4865p2022
4866ssS'_publ_manuscript_incl_extra_item'
4867p2023
4868(dp2024
4869g4
4870S'char'
4871p2025
4872sg6
4873S'              Specifies the inclusion of specific data into a manuscript\n               which are not normally requested by the journal. The values\n               of this item are the extra data names (which MUST be enclosed\n               in single quotes) that will be added to the journal request list.'
4874p2026
4875ssS'_atom_site_aniso_B_13'
4876p2027
4877(dp2028
4878g4
4879g505
4880sg6
4881g506
4882ssS'_space_group_symop_id'
4883p2029
4884(dp2030
4885g4
4886S'char'
4887p2031
4888sg6
4889S'              An arbitrary identifier that uniquely labels each symmetry\n               operation in the list.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z; \n               i.e. the operation labelled 1 should be the identity\n               operation.'
4890p2032
4891ssS'_refln_[]'
4892p2033
4893(dp2034
4894g4
4895S'null'
4896p2035
4897sg6
4898S'              Data items in the REFLN category record details about the\n               reflections used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped.'
4899p2036
4900ssS'_journal_coeditor_fax'
4901p2037
4902(dp2038
4903g4
4904g49
4905sg6
4906g50
4907ssS'_database_code_depnum_ccdc_fiz'
4908p2039
4909(dp2040
4910g4
4911S'char'
4912p2041
4913sg6
4914S'              Deposition numbers assigned by the Fachinformationszentrum\n               Karlsruhe (FIZ) to files containing structural information\n               archived by the Cambridge Crystallographic Data Centre (CCDC).'
4915p2042
4916ssS'_diffrn_measurement_device_details'
4917p2043
4918(dp2044
4919g4
4920S'char'
4921p2045
4922sg6
4923S'              A description of special aspects of the device used to measure\n               the diffraction intensities.'
4924p2046
4925ssS'_chemical_formula_weight_meas'
4926p2047
4927(dp2048
4928g18
4929S'1.0:'
4930p2049
4931sg4
4932S'numb'
4933p2050
4934sg6
4935S'              Formula mass in daltons measured by a non-diffraction experiment.'
4936p2051
4937ssS'_diffrn_refln_sint/lambda'
4938p2052
4939(dp2053
4940g18
4941S'0.0:'
4942p2054
4943sg4
4944S'numb'
4945p2055
4946sg6
4947S'              The (sin theta)/lambda value in reciprocal angstroms for\n               this reflection.'
4948p2056
4949ssS'_chemical_melting_point'
4950p2057
4951(dp2058
4952g18
4953S'0.0:'
4954p2059
4955sg4
4956S'numb'
4957p2060
4958sg6
4959S'              The temperature in kelvins at which the crystalline solid changes\n               to a liquid.'
4960p2061
4961ssS'_diffrn_standards_interval_time'
4962p2062
4963(dp2063
4964g18
4965S'0:'
4966p2064
4967sg4
4968S'numb'
4969p2065
4970sg6
4971S'              The number of reflection intensities, or the time in minutes,\n               between the measurement of standard reflection intensities.'
4972p2066
4973ssS'_journal_index_term'
4974p2067
4975(dp2068
4976g4
4977g1037
4978sg6
4979g1038
4980ssS'_geom_torsion_publ_flag'
4981p2069
4982(dp2070
4983g36
4984(lp2071
4985S'no'
4986p2072
4987aS'n'
4988aS'yes'
4989p2073
4990aS'y'
4991asg4
4992S'char'
4993p2074
4994sg6
4995S'              This code signals whether the torsion angle is referred to in a\n               publication or should be placed in a table of significant\n               torsion angles.'
4996p2075
4997sg211
4998(lp2076
4999S'do not include angle in special list'
5000p2077
5001aS'abbreviation for "no"'
5002p2078
5003aS'do include angle in special list'
5004p2079
5005aS'abbreviation for "yes"'
5006p2080
5007assS'_refine_ls_F_calc_details'
5008p2081
5009(dp2082
5010g4
5011S'char'
5012p2083
5013sg6
5014S'              Details concerning the evaluation of the structure\n               factors using the expression given in\n               _refine_ls_F_calc_formula.'
5015p2084
5016ssS'_refln_wavelength'
5017p2085
5018(dp2086
5019g18
5020S'0.0:'
5021p2087
5022sg4
5023S'numb'
5024p2088
5025sg6
5026S'              The mean wavelength in angstroms of the radiation used to measure\n               this reflection. This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue method.'
5027p2089
5028ssS'_geom_contact_[]'
5029p2090
5030(dp2091
5031g4
5032S'null'
5033p2092
5034sg6
5035S'              Data items in the GEOM_CONTACT category record details about\n               interatomic contacts as calculated from the\n               ATOM, CELL and SYMMETRY data.'
5036p2093
5037ssS'_geom_hbond_atom_site_label_H'
5038p2094
5039(dp2095
5040g4
5041S'char'
5042p2096
5043sg6
5044S'              The labels of three atom sites (respectively, the donor atom,\n               hydrogen atom and acceptor atom) participating in a hydrogen\n               bond. These must match labels specified as _atom_site_label\n               in the atom list.'
5045p2097
5046ssS'_refine_[]'
5047p2098
5048(dp2099
5049g4
5050S'null'
5051p2100
5052sg6
5053S'              Data items in the REFINE category record details about the\n               structure-refinement parameters.'
5054p2101
5055ssS'_atom_type_analytical_mass_%'
5056p2102
5057(dp2103
5058g18
5059S'0.0:100.0'
5060p2104
5061sg4
5062S'numb'
5063p2105
5064sg6
5065S'              Mass percentage of this atom type derived from chemical analysis.'
5066p2106
5067ssS'_geom_hbond_atom_site_label_A'
5068p2107
5069(dp2108
5070g4
5071g2096
5072sg6
5073g2097
5074ssS'_valence_param_atom_2_valence'
5075p2109
5076(dp2110
5077g4
5078S'numb'
5079p2111
5080sg6
5081S'              The valence (formal charge) of the second atom whose\n               bond-valence parameters are given in this category.'
5082p2112
5083ssS'_geom_hbond_atom_site_label_D'
5084p2113
5085(dp2114
5086g4
5087g2096
5088sg6
5089g2097
5090ssS'_diffrn_radiation_detector_dtime'
5091p2115
5092(dp2116
5093g18
5094S'0.0:'
5095p2117
5096sg4
5097S'numb'
5098p2118
5099sg6
5100S'              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities.'
5101p2119
5102ssS'_diffrn_ambient_environment'
5103p2120
5104(dp2121
5105g4
5106S'char'
5107p2122
5108sg6
5109S'              The gas or liquid surrounding the sample, if not air.'
5110p2123
5111ssS'_diffrn_reflns_limit_l_min'
5112p2124
5113(dp2125
5114g4
5115g1303
5116sg6
5117g1304
5118ssS'_diffrn_source'
5119p2126
5120(dp2127
5121g4
5122S'char'
5123p2128
5124sg6
5125S'              The general class of the source of radiation.'
5126p2129
5127ssS'_atom_site_label'
5128p2130
5129(dp2131
5130g4
5131S'char'
5132p2132
5133sg6
5134S"              The _atom_site_label is a unique identifier for a particular site\n               in the crystal. This code is made up of a sequence of up to seven\n               components, _atom_site_label_component_0 to *_6, which may be\n               specified as separate data items. Component 0 usually matches one\n               of the specified _atom_type_symbol codes. This is not mandatory\n               if an _atom_site_type_symbol item is included in the atom-site\n               list. The _atom_site_type_symbol always takes precedence over\n               an _atom_site_label in the identification of the atom type. The\n               label components 1 to 6 are optional, and normally only\n               components 0 and 1 are used. Note that components 0 and 1 are\n               concatenated, while all other components, if specified, are\n               separated by an underscore. Underscores are\n               only used if higher-order components exist. If an intermediate\n               component is not used, it may be omitted provided the underscore\n               separators are inserted. For example, the label 'C233__ggg' is\n               acceptable and represents the components C, 233, '' and ggg.\n               Different labels may have a different number of components."
5135p2133
5136ssS'_citation_journal_abbrev'
5137p2134
5138(dp2135
5139g4
5140S'char'
5141p2136
5142sg6
5143S'              Abbreviated name of the journal cited as given in the Chemical\n               Abstracts Service Source Index.'
5144p2137
5145ssS'_journal_date_to_coeditor'
5146p2138
5147(dp2139
5148g4
5149g49
5150sg6
5151g50
5152ssS'_refine_ls_structure_factor_coef'
5153p2140
5154(dp2141
5155g36
5156(lp2142
5157S'F'
5158aS'Fsqd'
5159p2143
5160aS'Inet'
5161p2144
5162asg4
5163S'char'
5164p2145
5165sg6
5166S'              Structure-factor coefficient |F|, F^2^ or I used in the\n               least-squares refinement process.'
5167p2146
5168sg211
5169(lp2147
5170S'structure-factor magnitude'
5171p2148
5172aS'structure factor squared'
5173p2149
5174aS'net intensity'
5175p2150
5176assS'_exptl_crystal_face_diffr_kappa'
5177p2151
5178(dp2152
5179g4
5180g747
5181sg6
5182g748
5183ssS'_atom_site_restraints'
5184p2153
5185(dp2154
5186g4
5187S'char'
5188p2155
5189sg6
5190S'              A description of restraints applied to specific parameters at\n               this site during refinement. See also _atom_site_refinement_flags\n               and _refine_ls_number_restraints.'
5191p2156
5192ssS'_reflns_scale_meas_intensity'
5193p2157
5194(dp2158
5195g18
5196g576
5197sg4
5198g577
5199sg6
5200g578
5201ssS'_geom_torsion_site_symmetry_1'
5202p2159
5203(dp2160
5204g4
5205S'char'
5206p2161
5207sg6
5208S"              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."
5209p2162
5210ssS'_audit_conform_dict_name'
5211p2163
5212(dp2164
5213g4
5214S'char'
5215p2165
5216sg6
5217S'              The string identifying the highest-level dictionary defining\n               data names used in this file.'
5218p2166
5219ssS'_geom_torsion_site_symmetry_3'
5220p2167
5221(dp2168
5222g4
5223g2161
5224sg6
5225g2162
5226ssS'_geom_torsion_site_symmetry_2'
5227p2169
5228(dp2170
5229g4
5230g2161
5231sg6
5232g2162
5233ssS'_geom_torsion_site_symmetry_4'
5234p2171
5235(dp2172
5236g4
5237g2161
5238sg6
5239g2162
5240ssS'_citation_year'
5241p2173
5242(dp2174
5243g4
5244S'numb'
5245p2175
5246sg6
5247S'              The year of the citation;  relevant for journal articles, books\n               and book chapters.'
5248p2176
5249ssS'_diffrn_refln_intensity_u'
5250p2177
5251(dp2178
5252g18
5253S'0:'
5254p2179
5255sg4
5256S'numb'
5257p2180
5258sg6
5259S'              Standard uncertainty of the net intensity calculated from\n               the diffraction counts after the attenuator and standard\n               scales have been applied.'
5260p2181
5261ssS'_publ_section_title'
5262p2182
5263(dp2183
5264g4
5265g24
5266sg6
5267g25
5268ssS'_journal_techeditor_fax'
5269p2184
5270(dp2185
5271g4
5272g49
5273sg6
5274g50
5275ssS'_refine_ls_weighting_details'
5276p2186
5277(dp2187
5278g4
5279S'char'
5280p2188
5281sg6
5282S"              A description of special aspects of the weighting scheme used\n               in the least-squares refinement. Used to describe the weighting\n               when the value of _refine_ls_weighting_scheme is specified\n               as 'calc'."
5283p2189
5284ssS'_diffrn_ambient_temperature'
5285p2190
5286(dp2191
5287g18
5288S'0.0:'
5289p2192
5290sg4
5291S'numb'
5292p2193
5293sg6
5294S'             The mean temperature in kelvins at which the intensities\n              were measured.'
5295p2194
5296ssS'_diffrn_radiation_filter_edge'
5297p2195
5298(dp2196
5299g18
5300S'0.0:'
5301p2197
5302sg4
5303S'numb'
5304p2198
5305sg6
5306S'              Absorption edge in angstroms of the radiation filter used.'
5307p2199
5308ssS'_refine_ls_number_reflns'
5309p2200
5310(dp2201
5311g18
5312S'0:'
5313p2202
5314sg4
5315S'numb'
5316p2203
5317sg6
5318S'              The number of unique reflections contributing to the\n               least-squares refinement calculation.'
5319p2204
5320ssS'_atom_site_refinement_flags'
5321p2205
5322(dp2206
5323g36
5324(lp2207
5325S'.'
5326aS'S'
5327aS'G'
5328aS'R'
5329aS'D'
5330aS'T'
5331aS'U'
5332aS'P'
5333asg4
5334S'char'
5335p2208
5336sg6
5337S'           A concatenated series of single-letter codes which indicate the\n            refinement restraints or constraints applied to this site.  This\n            item should not be used.  It has been replaced by\n            _atom_site_refinement_flags_posn, *_adp and *_occupancy. It is\n            retained in this dictionary only to provide compatibility with\n            legacy CIFs.'
5338p2209
5339sg211
5340(lp2210
5341S'no refinement constraints'
5342p2211
5343aS'special-position constraint on site'
5344p2212
5345aS'rigid-group refinement of site'
5346p2213
5347aS'riding-atom site attached to non-riding atom'
5348p2214
5349aS'distance or angle restraint on site'
5350p2215
5351aS'thermal displacement constraints'
5352p2216
5353aS'Uiso or Uij restraint (rigid bond)'
5354p2217
5355aS'partial occupancy constraint'
5356p2218
5357assS'_diffrn_orient_refln_index_l'
5358p2219
5359(dp2220
5360g4
5361g1080
5362sg6
5363g1081
5364ssS'_citation_journal_id_CSD'
5365p2221
5366(dp2222
5367g4
5368S'char'
5369p2223
5370sg6
5371S'              The Cambridge Structural Database (CSD) code assigned to the\n               journal cited; relevant for journal articles. This is also the\n               system used at the Protein Data Bank (PDB).'
5372p2224
5373ssS'_journal_techeditor_address'
5374p2225
5375(dp2226
5376g4
5377g49
5378sg6
5379g50
5380ssS'_symmetry_equiv_pos_site_id'
5381p2227
5382(dp2228
5383g4
5384S'numb'
5385p2229
5386sg6
5387S"              A code identifying each entry in the _symmetry_equiv_pos_as_xyz\n               list. It is normally the sequence number of the entry in that\n               list, and should be identified with the code 'n' in\n               _geom_*_symmetry_ codes of the form 'n_klm'.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z; \n               i.e. the operation labelled 1 should be the identity\n               operation."
5388p2230
5389ssS'_refine_ls_shift/esd_max'
5390p2231
5391(dp2232
5392g18
5393S'0.0:'
5394p2233
5395sg4
5396S'numb'
5397p2234
5398sg6
5399S'              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty (s.u.,\n               formerly described as estimated standard deviation, e.s.d.).'
5400p2235
5401ssS'_refln_A_meas'
5402p2236
5403(dp2237
5404g4
5405g1994
5406sg6
5407g1995
5408ssS'_atom_sites_fract_tran_matrix_32'
5409p2238
5410(dp2239
5411g4
5412g287
5413sg6
5414g288
5415ssS'_diffrn_refln_scale_group_code'
5416p2240
5417(dp2241
5418g4
5419S'char'
5420p2242
5421sg6
5422S'              The code identifying the scale applicable to this reflection.\n               This code must match with a specified _diffrn_scale_group_code\n               value.'
5423p2243
5424ssS'_cell_measurement_refln_theta'
5425p2244
5426(dp2245
5427g18
5428S'0.0:90.0'
5429p2246
5430sg4
5431S'numb'
5432p2247
5433sg6
5434S'              Theta angle in degrees for the reflection used for\n               measurement of the unit cell with the indices\n               _cell_measurement_refln_index_.'
5435p2248
5436ssS'_atom_sites_fract_tran_matrix_31'
5437p2249
5438(dp2250
5439g4
5440g287
5441sg6
5442g288
5443ssS'_reflns_shell_number_measured_all'
5444p2251
5445(dp2252
5446g18
5447S'0.0:'
5448p2253
5449sg4
5450S'numb'
5451p2254
5452sg6
5453S'              The total number of reflections measured for this\n               resolution shell.'
5454p2255
5455ssS'_journal_date_proofs_out'
5456p2256
5457(dp2257
5458g4
5459g49
5460sg6
5461g50
5462ssS'_audit_link_[]'
5463p2258
5464(dp2259
5465g4
5466S'null'
5467p2260
5468sg6
5469S'              Data items in the AUDIT_LINK category record details about the\n               relationships between data blocks in the current CIF.'
5470p2261
5471ssS'_audit_creation_method'
5472p2262
5473(dp2263
5474g4
5475S'char'
5476p2264
5477sg6
5478S'              A description of how data were entered into the data block.'
5479p2265
5480ssS'_reflns_shell_number_unique_all'
5481p2266
5482(dp2267
5483g18
5484S'0:'
5485p2268
5486sg4
5487S'numb'
5488p2269
5489sg6
5490S'              The total number of measured reflections resulting from\n               merging measured symmetry-equivalent reflections for this\n               resolution shell.'
5491p2270
5492ssS'_diffrn_reflns_av_R_equivalents'
5493p2271
5494(dp2272
5495g18
5496S'0.0:'
5497p2273
5498sg4
5499S'numb'
5500p2274
5501sg6
5502S'              The residual [sum av|del(I)| / sum |av(I)|] for\n               symmetry-equivalent reflections used to calculate the\n               average intensity av(I). The av|del(I)| term is the\n               average absolute difference between av(I) and the\n               individual symmetry-equivalent intensities.'
5503p2275
5504ssS'_citation_book_id_ISBN'
5505p2276
5506(dp2277
5507g4
5508S'char'
5509p2278
5510sg6
5511S'              The International Standard Book Number (ISBN) code assigned to\n               the book cited;  relevant for books or book chapters.'
5512p2279
5513ssS'_atom_site_B_iso_or_equiv'
5514p2280
5515(dp2281
5516g18
5517S'0.0:'
5518p2282
5519sg4
5520S'numb'
5521p2283
5522sg6
5523S'              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic displacement parameter, B(equiv), in angstroms squared,\n               calculated from anisotropic displacement components.\n\n               B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)]\n\n               a     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n               B^ij^ = 8 pi^2^ U^ij^\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred.'
5524p2284
5525ssS'_geom_bond_atom_site_label_1'
5526p2285
5527(dp2286
5528g4
5529S'char'
5530p2287
5531sg6
5532S'              The labels of two atom sites that form a bond. These must match\n               labels specified as _atom_site_label in the atom list.'
5533p2288
5534ssS'_geom_bond_atom_site_label_2'
5535p2289
5536(dp2290
5537g4
5538g2287
5539sg6
5540g2288
5541ssS'_space_group_symop_[]'
5542p2291
5543(dp2292
5544g4
5545S'null'
5546p2293
5547sg6
5548S'              Contains information about the symmetry operations of the\n               space group.'
5549p2294
5550ssS'_refln_class_code'
5551p2295
5552(dp2296
5553g4
5554S'char'
5555p2297
5556sg6
5557S'              The code identifying the class to which this reflection has been\n               assigned. This code must match a value of _reflns_class_code.\n               Reflections may be grouped into classes for a variety of\n               purposes. For example, for modulated structures each reflection\n               class may be defined by the number m=sum|m~i~|, where the m~i~\n               are the integer coefficients that, in addition to h,k,l, index\n               the corresponding diffraction vector in the basis defined\n               for the reciprocal lattice.'
5558p2298
5559ssS'_diffrn_reflns_resolution_full'
5560p2299
5561(dp2300
5562g18
5563S'0.0:'
5564p2301
5565sg4
5566S'numb'
5567p2302
5568sg6
5569S'              The resolution in reciprocal angstroms at which the measured\n               reflection count is close to complete. The fraction of unique\n               reflections measured out to this angle is given by\n               _diffrn_measured_fraction_theta_full.'
5570p2303
5571ssS'_atom_site_label_component_1'
5572p2304
5573(dp2305
5574g4
5575g1610
5576sg6
5577g1611
5578ssS'_journal_coeditor_code'
5579p2306
5580(dp2307
5581g4
5582g49
5583sg6
5584g50
5585ssS'_refln_F_squared_meas'
5586p2308
5587(dp2309
5588g4
5589g983
5590sg6
5591g984
5592ssS'_atom_type_radius_bond'
5593p2310
5594(dp2311
5595g18
5596S'0.0:5.0'
5597p2312
5598sg4
5599S'numb'
5600p2313
5601sg6
5602S'              The effective intra- and intermolecular bonding radii in\n               angstroms of this atom type.'
5603p2314
5604ssS'_exptl_crystal_preparation'
5605p2315
5606(dp2316
5607g4
5608S'char'
5609p2317
5610sg6
5611S'              Details of crystal growth and preparation of the crystal (e.g.\n               mounting) prior to the intensity measurements.'
5612p2318
5613ssS'_reflns_d_resolution_low'
5614p2319
5615(dp2320
5616g18
5617S'0.0:'
5618p2321
5619sg4
5620S'numb'
5621p2322
5622sg6
5623S'              The highest and lowest resolution in angstroms for the\n               reflections. These are the smallest and largest d values.'
5624p2323
5625ssS'_atom_site_label_component_3'
5626p2324
5627(dp2325
5628g4
5629g1610
5630sg6
5631g1611
5632ssS'_audit_author_[]'
5633p2326
5634(dp2327
5635g4
5636S'null'
5637p2328
5638sg6
5639S'              Data items in the AUDIT_AUTHOR category record details about\n               the author(s) of the data block.'
5640p2329
5641ssS'_publ_body_[]'
5642p2330
5643(dp2331
5644g4
5645S'null'
5646p2332
5647sg6
5648S'              Data items in the PUBL_BODY category permit the labelling of\n               different text sections within the body of a paper.\n               Note that these should not be used in a paper which has\n               a standard format with sections tagged by specific data names\n               (such as in Acta Crystallographica Section C). Typically,\n               each journal will supply a list of the specific items it\n               requires in its Notes for Authors.'
5649p2333
5650ssS'_database_journal_ASTM'
5651p2334
5652(dp2335
5653g4
5654S'char'
5655p2336
5656sg6
5657S'              The ASTM CODEN designator for a journal as given in the\n               Chemical Source List maintained by the Chemical Abstracts\n               Service, and the journal code used in the Cambridge Structural\n               Database.'
5658p2337
5659ssS'_atom_site_label_component_4'
5660p2338
5661(dp2339
5662g4
5663g1610
5664sg6
5665g1611
5666ssS'_diffrn_refln_angle_theta'
5667p2340
5668(dp2341
5669g4
5670g432
5671sg6
5672g433
5673ssS'_reflns_Friedel_fraction_max'
5674p2342
5675(dp2343
5676g18
5677S'0.0:1.0'
5678p2344
5679sg4
5680S'numb'
5681p2345
5682sg6
5683S"              The number of Friedel pairs measured out to\n               _diffrn_reflns_theta_max. divided by the\n               number theoretically possible (ignoring reflections in\n               centric projections and systematic absences\n               throughout). In contrast to _reflns_Friedel_coverage\n               this can take values in the full range 0 to 1 for any\n               non-centrosymmetric space group, and so one can see at\n               a glance how completely the Friedel pairs have been\n               measured. For centrosymmetric space groups the value\n               would be 0/0 and so would be given as '.'."
5684p2346
5685ssS'_diffrn_source_take-off_angle'
5686p2347
5687(dp2348
5688g18
5689S'0:90'
5690p2349
5691sg4
5692S'numb'
5693p2350
5694sg6
5695S'              The complement of the angle in degrees between the normal\n               to the surface of the X-ray tube target and the primary\n               X-ray beam for beams generated by traditional X-ray tubes.'
5696p2351
5697ssS'_journal_page_last'
5698p2352
5699(dp2353
5700g4
5701g49
5702sg6
5703g50
5704ssS'_diffrn_reflns_limit_k_min'
5705p2354
5706(dp2355
5707g4
5708g1303
5709sg6
5710g1304
5711ssS'_journal_techeditor_name'
5712p2356
5713(dp2357
5714g4
5715g49
5716sg6
5717g50
5718ssS'_publ_contact_author_id_iucr'
5719p2358
5720(dp2359
5721g4
5722S'char'
5723p2360
5724sg6
5725S'              Identifier in the IUCr contact database of the author\n               submitting the manuscript and data block. This identifier may\n               be available from the World Directory of Crystallographers\n               (http://wdc.iucr.org).'
5726p2361
5727ssS'_citation_author_citation_id'
5728p2362
5729(dp2363
5730g4
5731S'char'
5732p2364
5733sg6
5734S'              The value of _citation_author_citation_id must match an\n               identifier specified by _citation_id in the _citation_ list.'
5735p2365
5736ssS'_atom_site_fract_x'
5737p2366
5738(dp2367
5739g4
5740S'numb'
5741p2368
5742sg6
5743S'              Atom-site coordinates as fractions of the _cell_length_ values.'
5744p2369
5745ssS'_atom_site_fract_y'
5746p2370
5747(dp2371
5748g4
5749g2368
5750sg6
5751g2369
5752ssS'_atom_site_fract_z'
5753p2372
5754(dp2373
5755g4
5756g2368
5757sg6
5758g2369
5759ssS'_journal_paper_category'
5760p2374
5761(dp2375
5762g4
5763g49
5764sg6
5765g50
5766ssS'_diffrn_detector_area_resol_mean'
5767p2376
5768(dp2377
5769g18
5770S'0.0:'
5771p2378
5772sg4
5773S'numb'
5774p2379
5775sg6
5776S'              The resolution of an area detector, in pixels/mm.'
5777p2380
5778ssS'_diffrn_refln_standard_code'
5779p2381
5780(dp2382
5781g4
5782S'char'
5783p2383
5784sg6
5785S"              A code indicating that this reflection was measured as a\n               standard reflection. The value must be '.' or match one of\n               the _diffrn_standard_refln_code values."
5786p2384
5787ssS'_diffrn_refln_scan_mode_backgd'
5788p2385
5789(dp2386
5790g36
5791(lp2387
5792S'st'
5793p2388
5794aS'mo'
5795p2389
5796asg4
5797S'char'
5798p2390
5799sg6
5800S'              The code identifying the mode of scanning a reflection to measure\n               the background intensity.'
5801p2391
5802sg211
5803(lp2392
5804S'stationary counter background'
5805p2393
5806aS'moving counter background'
5807p2394
5808assS'_diffrn_standards_[]'
5809p2395
5810(dp2396
5811g4
5812S'null'
5813p2397
5814sg6
5815S'              Data items in the DIFFRN_STANDARDS category record details\n               about the set of standard reflections used to monitor intensity\n               stability during the measurement of diffraction intensities.\n\n               Note that these records describe properties common to the set of\n               standard reflections, not the standard reflections themselves.'
5816p2398
5817ssS'_space_group_symop_sg_id'
5818p2399
5819(dp2400
5820g4
5821S'numb'
5822p2401
5823sg6
5824S'              This must match a particular value of _space_group_id, allowing\n               the symmetry operation to be identified with a particular space\n               group.'
5825p2402
5826ssS'_reflns_shell_d_res_low'
5827p2403
5828(dp2404
5829g18
5830S'0.0:'
5831p2405
5832sg4
5833S'numb'
5834p2406
5835sg6
5836S'              The lowest resolution in angstroms for the\n               reflections in this shell. This is the largest d value.'
5837p2407
5838ssS'_journal_date_recd_copyright'
5839p2408
5840(dp2409
5841g4
5842g49
5843sg6
5844g50
5845ssS'_atom_site_B_equiv_geom_mean'
5846p2410
5847(dp2411
5848g18
5849S'0.0:'
5850p2412
5851sg4
5852S'numb'
5853p2413
5854sg6
5855S'              Equivalent isotropic atomic displacement parameter, B(equiv),\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               B(equiv) = (B~i~ B~j~ B~k~)^1/3^\n\n               B~n~  = the principal components of the orthogonalized B^ij^\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred.'
5856p2414
5857ssS'_refine_diff_density_min'
5858p2415
5859(dp2416
5860g4
5861S'numb'
5862p2417
5863sg6
5864S'              The largest and smallest values and the root-mean-square\n               deviation, in electrons per angstrom cubed, of the final\n               difference electron density. The *_rms value is measured with\n               respect to the arithmetic mean density and is derived from\n               summations over each grid point in the asymmetric unit of\n               the cell. This quantity is useful for assessing the\n               significance of *_min and *_max values, and also for\n               defining suitable contour levels.'
5865p2418
5866ssS'_citation_journal_issue'
5867p2419
5868(dp2420
5869g4
5870S'char'
5871p2421
5872sg6
5873S'              Issue number of the journal cited;  relevant for journal\n               articles.'
5874p2422
5875ssS'_chemical_temperature_sublimation'
5876p2423
5877(dp2424
5878g18
5879S'0.0:'
5880p2425
5881sg4
5882S'numb'
5883p2426
5884sg6
5885S'              The temperature in kelvins at which the solid sublimes.'
5886p2427
5887ssS'_cell_measurement_theta_min'
5888p2428
5889(dp2429
5890g18
5891S'0.0:90.0'
5892p2430
5893sg4
5894S'numb'
5895p2431
5896sg6
5897S'              The maximum and minimum theta angles of reflections\n               used to measure the unit cell in degrees.'
5898p2432
5899ssS'_journal_techeditor_notes'
5900p2433
5901(dp2434
5902g4
5903g49
5904sg6
5905g50
5906ssS'_geom_contact_publ_flag'
5907p2435
5908(dp2436
5909g36
5910(lp2437
5911S'no'
5912p2438
5913aS'n'
5914aS'yes'
5915p2439
5916aS'y'
5917asg4
5918S'char'
5919p2440
5920sg6
5921S'              This code signals whether the contact distance is referred to\n               in a publication or should be placed in a list of significant\n               contact distances.'
5922p2441
5923sg211
5924(lp2442
5925S'do not include distance in special list'
5926p2443
5927aS'abbreviation for "no"'
5928p2444
5929aS'do include distance in special list'
5930p2445
5931aS'abbreviation for "yes"'
5932p2446
5933assS'_diffrn_source_type'
5934p2447
5935(dp2448
5936g4
5937S'char'
5938p2449
5939sg6
5940S'              The make, model or name of the source of radiation.'
5941p2450
5942ssS'_audit_creation_date'
5943p2451
5944(dp2452
5945g4
5946S'char'
5947p2453
5948sg6
5949S'              The date that the data block was created. The date format\n               is yyyy-mm-dd.'
5950p2454
5951ssS'_atom_sites_Cartn_tran_matrix_32'
5952p2455
5953(dp2456
5954g4
5955g549
5956sg6
5957g550
5958ssS'_atom_sites_Cartn_tran_matrix_33'
5959p2457
5960(dp2458
5961g4
5962g549
5963sg6
5964g550
5965ssS'_reflns_d_resolution_high'
5966p2459
5967(dp2460
5968g18
5969g2321
5970sg4
5971g2322
5972sg6
5973g2323
5974ssS'_reflns_class_R_factor_gt'
5975p2461
5976(dp2462
5977g18
5978g825
5979sg4
5980g826
5981sg6
5982g827
5983ssS'_diffrn_refln_detect_slit_vert'
5984p2463
5985(dp2464
5986g18
5987S'0.0:90.0'
5988p2465
5989sg4
5990S'numb'
5991p2466
5992sg6
5993S'              Total slit apertures in degrees in the diffraction plane\n               (*_horiz) and perpendicular to the diffraction plane (*_vert).'
5994p2467
5995ssS'_diffrn_reflns_transf_matrix_11'
5996p2468
5997(dp2469
5998g4
5999g32
6000sg6
6001g33
6002ssS'_refln_include_status'
6003p2470
6004(dp2471
6005g36
6006(lp2472
6007S'o'
6008aS'<'
6009aS'-'
6010aS'x'
6011aS'h'
6012aS'l'
6013asg4
6014S'char'
6015p2473
6016sg6
6017S'              Classification of a reflection indicating its status with\n               respect to inclusion in the refinement and the calculation\n               of R factors.'
6018p2474
6019sg211
6020(lp2475
6021S"                                     (lower-case letter o for 'observed')\n                                      satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      exceeds _reflns_threshold_expression"
6022p2476
6023aS'                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      does not exceed\n                                        _reflns_threshold_expression'
6024p2477
6025aS'systematically absent reflection'
6026p2478
6027aS'unreliable measurement -- not used'
6028p2479
6029aS'does not satisfy _refine_ls_d_res_high'
6030p2480
6031aS'does not satisfy _refine_ls_d_res_low'
6032p2481
6033assS'_geom_angle_site_symmetry_3'
6034p2482
6035(dp2483
6036g4
6037g2007
6038sg6
6039g2008
6040ssS'_database_code_CSD'
6041p2484
6042(dp2485
6043g4
6044g821
6045sg6
6046g822
6047ssS'_geom_hbond_distance_HA'
6048p2486
6049(dp2487
6050g18
6051g1219
6052sg4
6053g1220
6054sg6
6055g1221
6056ssS'_chemical_enantioexcess_crystal'
6057p2488
6058(dp2489
6059g18
6060S'0.0:1.0'
6061p2490
6062sg4
6063S'numb'
6064p2491
6065sg6
6066S'              The enantioexcess of the crystal used for the diffraction\n               study. A value of 0.0 indicates the racemate. A value of\n               1.0 indicates that the crystal is enantiomerically pure.\n\n               Enantioexcess is defined in the IUPAC Recommendations\n               (Moss et al., 1996).\n\n               Ref: Moss G. P. et al. (1996). Basic Terminology of\n                    Stereochemistry. Pure Appl. Chem., 68, 2193-2222.\n                    http://www.chem.qmul.ac.uk/iupac/stereo/index.html '
6067p2492
6068ssS'_reflns_shell_Rmerge_I_obs'
6069p2493
6070(dp2494
6071g18
6072S'0.0:'
6073p2495
6074sg4
6075S'numb'
6076p2496
6077sg6
6078S"              The value of Rmerge(I) for reflections classified as 'observed'\n               (see _reflns_observed_criterion) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."
6079p2497
6080ssS'_refine_ls_shift/esd_mean'
6081p2498
6082(dp2499
6083g18
6084S'0.0:'
6085p2500
6086sg4
6087S'numb'
6088p2501
6089sg6
6090S'              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty (s.u.,\n               formerly described as estimated standard deviation, e.s.d.).'
6091p2502
6092ssS'_diffrn_radiation_detector'
6093p2503
6094(dp2504
6095g4
6096S'char'
6097p2505
6098sg6
6099S'              The detector used to measure the diffraction intensities.'
6100p2506
6101ssS'_atom_sites_solution_hydrogens'
6102p2507
6103(dp2508
6104g36
6105(lp2509
6106S'difmap'
6107p2510
6108aS'vecmap'
6109p2511
6110aS'heavy'
6111p2512
6112aS'direct'
6113p2513
6114aS'geom'
6115p2514
6116aS'disper'
6117p2515
6118aS'isomor'
6119p2516
6120aS'mixed'
6121p2517
6122aS'notdet'
6123p2518
6124aS'dual'
6125p2519
6126aS'iterative'
6127p2520
6128aS'other'
6129p2521
6130asg4
6131S'char'
6132p2522
6133sg6
6134S"              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."
6135p2523
6136sg211
6137(lp2524
6138S'difference Fourier map'
6139p2525
6140aS'real-space vector search'
6141p2526
6142aS'heavy-atom method'
6143p2527
6144aS'structure-invariant direct methods'
6145p2528
6146aS'inferred from neighbouring sites'
6147p2529
6148aS'anomalous-dispersion techniques'
6149p2530
6150aS'isomorphous structure methods'
6151p2531
6152aS'a mixture of "geom" and "difmap"'
6153p2532
6154aS'coordinates were not determined'
6155p2533
6156aS'dual-space method (Sheldrick et al., 2001)'
6157p2534
6158aS'                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]'
6159p2535
6160aS'a method not included elsewhere in this list'
6161p2536
6162assS'_diffrn_source_target'
6163p2537
6164(dp2538
6165g36
6166(lp2539
6167S'H'
6168aS'He'
6169p2540
6170aS'Li'
6171p2541
6172aS'Be'
6173p2542
6174aS'B'
6175aS'C'
6176aS'N'
6177aS'O'
6178aS'F'
6179aS'Ne'
6180p2543
6181aS'Na'
6182p2544
6183aS'Mg'
6184p2545
6185aS'Al'
6186p2546
6187aS'Si'
6188p2547
6189aS'P'
6190aS'S'
6191aS'Cl'
6192p2548
6193aS'Ar'
6194p2549
6195aS'K'
6196aS'Ca'
6197p2550
6198aS'Sc'
6199p2551
6200aS'Ti'
6201p2552
6202aS'V'
6203aS'Cr'
6204p2553
6205aS'Mn'
6206p2554
6207aS'Fe'
6208p2555
6209aS'Co'
6210p2556
6211aS'Ni'
6212p2557
6213aS'Cu'
6214p2558
6215aS'Zn'
6216p2559
6217aS'Ga'
6218p2560
6219aS'Ge'
6220p2561
6221aS'As'
6222p2562
6223aS'Se'
6224p2563
6225aS'Br'
6226p2564
6227aS'Kr'
6228p2565
6229aS'Rb'
6230p2566
6231aS'Sr'
6232p2567
6233aS'Y'
6234aS'Zr'
6235p2568
6236aS'Nb'
6237p2569
6238aS'Mo'
6239p2570
6240aS'Tc'
6241p2571
6242aS'Ru'
6243p2572
6244aS'Rh'
6245p2573
6246aS'Pd'
6247p2574
6248aS'Ag'
6249p2575
6250aS'Cd'
6251p2576
6252aS'In'
6253p2577
6254aS'Sn'
6255p2578
6256aS'Sb'
6257p2579
6258aS'Te'
6259p2580
6260aS'I'
6261aS'Xe'
6262p2581
6263aS'Cs'
6264p2582
6265aS'Ba'
6266p2583
6267aS'La'
6268p2584
6269aS'Ce'
6270p2585
6271aS'Pr'
6272p2586
6273aS'Nd'
6274p2587
6275aS'Pm'
6276p2588
6277aS'Sm'
6278p2589
6279aS'Eu'
6280p2590
6281aS'Gd'
6282p2591
6283aS'Tb'
6284p2592
6285aS'Dy'
6286p2593
6287aS'Ho'
6288p2594
6289aS'Er'
6290p2595
6291aS'Tm'
6292p2596
6293aS'Yb'
6294p2597
6295aS'Lu'
6296p2598
6297aS'Hf'
6298p2599
6299aS'Ta'
6300p2600
6301aS'W'
6302aS'Re'
6303p2601
6304aS'Os'
6305p2602
6306aS'Ir'
6307p2603
6308aS'Pt'
6309p2604
6310aS'Au'
6311p2605
6312aS'Hg'
6313p2606
6314aS'Tl'
6315p2607
6316aS'Pb'
6317p2608
6318aS'Bi'
6319p2609
6320aS'Po'
6321p2610
6322aS'At'
6323p2611
6324aS'Rn'
6325p2612
6326aS'Fr'
6327p2613
6328aS'Ra'
6329p2614
6330aS'Ac'
6331p2615
6332aS'Th'
6333p2616
6334aS'Pa'
6335p2617
6336aS'U'
6337aS'Np'
6338p2618
6339aS'Pu'
6340p2619
6341aS'Am'
6342p2620
6343aS'Cm'
6344p2621
6345aS'Bk'
6346p2622
6347aS'Cf'
6348p2623
6349aS'Es'
6350p2624
6351aS'Fm'
6352p2625
6353aS'Md'
6354p2626
6355aS'No'
6356p2627
6357aS'Lr'
6358p2628
6359asg4
6360S'char'
6361p2629
6362sg6
6363S'              The chemical element symbol for the X-ray target\n               (usually the anode) used to generate X-rays.\n               This can also be used for spallation sources.'
6364p2630
6365ssS'_refine_ls_abs_structure_Rogers'
6366p2631
6367(dp2632
6368g18
6369S'-1.0:1.0'
6370p2633
6371sg4
6372S'numb'
6373p2634
6374sg6
6375S'              The measure of absolute structure as defined by Rogers (1981).\n\n               The value must lie in the 99.97% Gaussian confidence interval\n               -1 -3u =< \\h =< 1 + 3u and a standard uncertainty (e.s.d.) u must\n               be supplied. The _enumeration_range of -1.0:1.0 is correctly\n               interpreted as meaning (-1.0 - 3u) =< \\h =< (1.0 + 3u).\n\n               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.'
6376p2635
6377ssS'_cell_formula_units_Z'
6378p2636
6379(dp2637
6380g18
6381S'1:'
6382p2638
6383sg4
6384S'numb'
6385p2639
6386sg6
6387S'              The number of the formula units in the unit cell as specified\n               by _chemical_formula_structural, _chemical_formula_moiety or\n               _chemical_formula_sum.'
6388p2640
6389ssS'_citation_author_name'
6390p2641
6391(dp2642
6392g4
6393S'char'
6394p2643
6395sg6
6396S'              Name of an author of the citation; relevant for journal\n               articles, books and book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s).'
6397p2644
6398ssS'_refine_diff_density_rms'
6399p2645
6400(dp2646
6401g4
6402g2417
6403sg6
6404g2418
6405ssS'_reflns_limit_k_min'
6406p2647
6407(dp2648
6408g4
6409g324
6410sg6
6411g325
6412ssS'_reflns_class_R_I_factor'
6413p2649
6414(dp2650
6415g18
6416S'0.0:'
6417p2651
6418sg4
6419S'numb'
6420p2652
6421sg6
6422S'              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns_threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class.'
6423p2653
6424ssS'_refine_ls_number_constraints'
6425p2654
6426(dp2655
6427g18
6428S'0:'
6429p2656
6430sg4
6431S'numb'
6432p2657
6433sg6
6434S'              The number of constrained (non-refined or dependent) parameters\n               in the least-squares process. These may be due to symmetry or any\n               other constraint process (e.g. rigid-body refinement). See also\n               _atom_site_constraints and _atom_site_refinement_flags. A general\n               description of constraints may appear in _refine_special_details.'
6435p2658
6436ssS'_diffrn_standard_refln_[]'
6437p2659
6438(dp2660
6439g4
6440S'null'
6441p2661
6442sg6
6443S'              Data items in the DIFFRN_STANDARD_REFLN category record details\n               about the reflections treated as standards during the measurement\n               of the diffraction intensities.\n\n               Note that these are the individual standard reflections, not the\n               results of the analysis of the standard reflections.'
6444p2662
6445ssS'_diffrn_symmetry_description'
6446p2663
6447(dp2664
6448g4
6449S'char'
6450p2665
6451sg6
6452S'              Observed diffraction point symmetry, systematic absences and\n               possible space group(s) or superspace group(s) compatible with\n               these.'
6453p2666
6454ssS'_diffrn_radiation_source'
6455p2667
6456(dp2668
6457g4
6458S'char'
6459p2669
6460sg6
6461S'              The source of radiation.'
6462p2670
6463ssS'_journal_name_full'
6464p2671
6465(dp2672
6466g4
6467g49
6468sg6
6469g50
6470ssS'_diffrn_refln_class_code'
6471p2673
6472(dp2674
6473g4
6474S'char'
6475p2675
6476sg6
6477S'              The code identifying the class to which this reflection has\n               been assigned. This code must match a value of\n               _diffrn_reflns_class_code. Reflections may be grouped into\n               classes for a variety of purposes. For example, for modulated\n               structures each reflection class may be defined by the\n               number m=sum|m~i~|, where the m~i~ are the integer coefficients\n               that, in addition to h,k,l, index the corresponding diffraction\n               vector in the basis defined for the reciprocal lattice.'
6478p2676
6479ssS'_publ_manuscript_text'
6480p2677
6481(dp2678
6482g4
6483S'char'
6484p2679
6485sg6
6486S'              The full manuscript of a paper (excluding figures and possibly\n               the tables) output as standard ASCII text.'
6487p2680
6488ssS'_diffrn_orient_refln_angle_theta'
6489p2681
6490(dp2682
6491g4
6492g5
6493sg6
6494g7
6495ssS'_atom_type_scat_Cromer_Mann_a1'
6496p2683
6497(dp2684
6498g4
6499g104
6500sg6
6501g105
6502ssS'_citation_journal_id_ISSN'
6503p2685
6504(dp2686
6505g4
6506S'char'
6507p2687
6508sg6
6509S'              The International Standard Serial Number (ISSN) code assigned to\n               the journal cited;  relevant for journal articles.'
6510p2688
6511ssS'_atom_type_scat_Cromer_Mann_a3'
6512p2689
6513(dp2690
6514g4
6515g104
6516sg6
6517g105
6518ssS'_atom_type_scat_Cromer_Mann_a2'
6519p2691
6520(dp2692
6521g4
6522g104
6523sg6
6524g105
6525ssS'_atom_type_scat_Cromer_Mann_a4'
6526p2693
6527(dp2694
6528g4
6529g104
6530sg6
6531g105
6532ssS'_journal_coeditor_name'
6533p2695
6534(dp2696
6535g4
6536g49
6537sg6
6538g50
6539ssS'_cell_reciprocal_angle_alpha'
6540p2697
6541(dp2698
6542g18
6543g69
6544sg4
6545g70
6546sg6
6547g71
6548ssS'_reflns_scale_meas_F'
6549p2699
6550(dp2700
6551g18
6552g576
6553sg4
6554g577
6555sg6
6556g578
6557ssS'_atom_site_aniso_U_33'
6558p2701
6559(dp2702
6560g4
6561g1179
6562sg6
6563g1180
6564ssS'_diffrn_measured_fraction_theta_full'
6565p2703
6566(dp2704
6567g18
6568S'0:1.0'
6569p2705
6570sg4
6571S'numb'
6572p2706
6573sg6
6574S'         Fraction of unique (symmetry-independent) reflections measured\n          out to _diffrn_reflns_theta_full.'
6575p2707
6576ssS'_symmetry_[]'
6577p2708
6578(dp2709
6579g4
6580S'null'
6581p2710
6582sg6
6583S'              Data items in the SYMMETRY category record details about the\n               space-group symmetry.'
6584p2711
6585ssS'_database_code_ICSD'
6586p2712
6587(dp2713
6588g4
6589g821
6590sg6
6591g822
6592ssS'_reflns_threshold_expression'
6593p2714
6594(dp2715
6595g4
6596S'char'
6597p2716
6598sg6
6599S'              The threshold, usually based on multiples of u(I), u(F^2^)\n               or u(F), that serves to identify significantly intense\n               reflections, the number of which is given by _reflns_number_gt.\n               These reflections are used in the calculation of\n               _refine_ls_R_factor_gt.'
6600p2717
6601ssS'_publ_contact_author_email'
6602p2718
6603(dp2719
6604g4
6605S'char'
6606p2720
6607sg6
6608S'              E-mail address in a form recognizable to international networks.\n               The format of e-mail addresses is given in Section 3.4, Address \n               Specification, of  Internet Message Format, RFC 2822, P. Resnick \n               (Editor), Network Standards Group, April 2001.'
6609p2721
6610ssS'_citation_journal_full'
6611p2722
6612(dp2723
6613g4
6614S'char'
6615p2724
6616sg6
6617S'              Full name of the journal cited; relevant for journal articles.'
6618p2725
6619ssS'_valence_ref_reference'
6620p2726
6621(dp2727
6622g4
6623S'char'
6624p2728
6625sg6
6626S'              Literature reference from which the valence parameters\n               identified by _valence_param_id were taken.'
6627p2729
6628ssS'_refln_intensity_calc'
6629p2730
6630(dp2731
6631g4
6632g876
6633sg6
6634g877
6635ssS'_exptl_crystal_face_diffr_phi'
6636p2732
6637(dp2733
6638g4
6639g747
6640sg6
6641g748
6642ssS'_database_code_CAS'
6643p2734
6644(dp2735
6645g4
6646g821
6647sg6
6648g822
6649ssS'_space_group_name_H-M_alt'
6650p2736
6651(dp2737
6652g4
6653S'char'
6654p2738
6655sg6
6656S'              _space_group_name_H-M_alt allows any Hermann-Mauguin symbol\n               to be given. The way in which this item is used is determined\n               by the user and in general is not intended to be interpreted by\n               computer. It may, for example, be used to give one of the\n               extended Hermann-Mauguin symbols given in Table 4.3.2.1 of\n               International Tables for Crystallography Vol. A (2002) or\n               a Hermann-Mauguin symbol for a conventional or unconventional\n               setting.\n\n               Each component of the space-group name is separated by a\n               space or an underscore. The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in older files. It should not be\n               used in new CIFs. Subscripts should appear without special\n               symbols. Bars should be given as negative signs before the\n               numbers to which they apply.\n\n               The commonly used Hermann-Mauguin symbol determines the space-\n               group type uniquely but a given space-group type may be\n               described by more than one Hermann-Mauguin symbol. The space-\n               group type is best described using _space_group_IT_number.\n\n               The Hermann-Mauguin symbol may contain information on the\n               choice of basis, but not on the choice of origin. To\n               define the setting uniquely, use _space_group_name_Hall or\n               list the symmetry operations.'
6657p2739
6658ssS'_atom_site_site_symmetry_order'
6659p2740
6660(dp2741
6661g18
6662S'1:48'
6663p2742
6664sg4
6665S'numb'
6666p2743
6667sg6
6668S"              The order of the site symmetry of the site identified by\n               _atom_site_label.\n\n               This is the number of times application of the\n               crystallographic symmetry to the coordinates given for\n               this site generates the same set of coordinates.\n               It is equal to:\n\n                          multiplicity of the general position\n                          ------------------------------------\n                              multiplicity of this site\n\n                where 'multiplicity of this site' is\n                given in _atom_site_site_symmetry_multiplicity."
6669p2744
6670ssS'_atom_site_aniso_U_23'
6671p2745
6672(dp2746
6673g4
6674g1179
6675sg6
6676g1180
6677ssS'_reflns_limit_l_min'
6678p2747
6679(dp2748
6680g4
6681g324
6682sg6
6683g325
6684ssS'_diffrn_orient_refln_[]'
6685p2749
6686(dp2750
6687g4
6688S'null'
6689p2751
6690sg6
6691S'              Data items in the DIFFRN_ORIENT_REFLN category record details\n               about the reflections that define the orientation matrix used in\n               the measurement of the diffraction intensities.'
6692p2752
6693ssS'_atom_site_aniso_U_22'
6694p2753
6695(dp2754
6696g4
6697g1179
6698sg6
6699g1180
6700ssS'_diffrn_standards_scale_u'
6701p2755
6702(dp2756
6703g18
6704S'0.0:'
6705p2757
6706sg4
6707S'numb'
6708p2758
6709sg6
6710S'              The standard uncertainty of the individual mean\n               standard scales applied to the intensity data.'
6711p2759
6712ssS'_exptl_absorpt_correction_T_max'
6713p2760
6714(dp2761
6715g18
6716g74
6717sg4
6718g75
6719sg6
6720g76
6721ssS'_refine_ls_matrix_type'
6722p2762
6723(dp2763
6724g36
6725(lp2764
6726S'full'
6727p2765
6728aS'fullcycle'
6729p2766
6730aS'atomblock'
6731p2767
6732aS'userblock'
6733p2768
6734aS'diagonal'
6735p2769
6736aS'sparse'
6737p2770
6738asg4
6739S'char'
6740p2771
6741sg6
6742S'              Type of matrix used to accumulate the least-squares derivatives.'
6743p2772
6744sg211
6745(lp2773
6746S'full'
6747p2774
6748aS'full with fixed elements per cycle'
6749p2775
6750aS'block diagonal per atom'
6751p2776
6752aS'user-defined blocks'
6753p2777
6754aS'diagonal elements only'
6755p2778
6756aS'selected elements only'
6757p2779
6758assS'_diffrn_detector_dtime'
6759p2780
6760(dp2781
6761g18
6762S'0.0:'
6763p2782
6764sg4
6765S'numb'
6766p2783
6767sg6
6768S'              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities.'
6769p2784
6770ssS'_diffrn_reflns_Laue_measured_fraction_full'
6771p2785
6772(dp2786
6773g18
6774S'0.95:1.0'
6775p2787
6776sg4
6777S'numb'
6778p2788
6779sg6
6780S'              Fraction of Laue unique reflections (symmetry-independent in\n               the Laue group) measured out to the resolution given in\n               _diffrn_reflns_resolution_full or _diffrn_reflns_theta_full.\n               The Laue group always contains a centre of symmetry so that\n               the reflection h,k,l is always equivalent to the reflection\n               -h,-k,-l even in space groups without a centre of symmetry.\n               This number should not be less than 0.95, since it represents\n               the fraction of reflections measured in the part of the\n               diffraction pattern that is essentially complete.'
6781p2789
6782ssS'_audit_contact_author_fax'
6783p2790
6784(dp2791
6785g4
6786S'char'
6787p2792
6788sg6
6789S'              The facsimile telephone number of the author of the data\n               block to whom correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces.'
6790p2793
6791ssS'_diffrn_radiation_wavelength_details'
6792p2794
6793(dp2795
6794g4
6795S'char'
6796p2796
6797sg6
6798S'              Information about the determination of the radiation\n               wavelength that is not conveyed completely by an\n               enumerated value of _diffrn_radiation_wavelength_determination.'
6799p2797
6800ssS'_citation_journal_id_ASTM'
6801p2798
6802(dp2799
6803g4
6804S'char'
6805p2800
6806sg6
6807S'              The American Society for Testing and Materials (ASTM) code\n               assigned to the journal cited (also referred to as the CODEN\n               designator of the Chemical Abstracts Service); relevant for\n               journal articles.'
6808p2801
6809ssS'_atom_type_radius_contact'
6810p2802
6811(dp2803
6812g18
6813g2312
6814sg4
6815g2313
6816sg6
6817g2314
6818ssS'_journal_techeditor_email'
6819p2804
6820(dp2805
6821g4
6822g49
6823sg6
6824g50
6825ssS'_refine_ls_restrained_S_obs'
6826p2806
6827(dp2807
6828g18
6829S'0.0:'
6830p2808
6831sg4
6832S'numb'
6833p2809
6834sg6
6835S"              The least-squares goodness-of-fit parameter S' for observed\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied in the\n               least-squares process.  See also _refine_ls_goodness_of_fit_\n               definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"
6836p2810
6837ssS'_diffrn_radiation_type'
6838p2811
6839(dp2812
6840g4
6841S'char'
6842p2813
6843sg6
6844S'              The type of the radiation. This is used to give a more\n               detailed description than _diffrn_radiation_probe and is\n               typically a description of the X-ray wavelength in Siegbahn\n               notation.'
6845p2814
6846ssS'_refln_F_meas'
6847p2815
6848(dp2816
6849g4
6850g1792
6851sg6
6852g1793
6853ssS'_valence_param_ref_id'
6854p2817
6855(dp2818
6856g4
6857S'char'
6858p2819
6859sg6
6860S'              An identifier which links to the reference to the source\n               from which the bond-valence parameters are taken. A child\n               of _valence_ref_id, which it must match.'
6861p2820
6862ssS'_atom_site_refinement_flags_posn'
6863p2821
6864(dp2822
6865g36
6866(lp2823
6867S'.'
6868aS'D'
6869aS'G'
6870aS'R'
6871aS'S'
6872aS'DG'
6873p2824
6874aS'DR'
6875p2825
6876aS'DS'
6877p2826
6878aS'GR'
6879p2827
6880aS'GS'
6881p2828
6882aS'RS'
6883p2829
6884aS'DGR'
6885p2830
6886aS'DGS'
6887p2831
6888aS'DRS'
6889p2832
6890aS'GRS'
6891p2833
6892aS'DGRS'
6893p2834
6894asg4
6895S'char'
6896p2835
6897sg6
6898S'              A code which indicates the refinement restraints or constraints\n               applied to the positional coordinates of this site.'
6899p2836
6900sg211
6901(lp2837
6902S'no constraints on  positional coordinates'
6903p2838
6904aS'distance or angle restraint on positional coordinates'
6905p2839
6906aS'rigid-group refinement of positional coordinates'
6907p2840
6908aS'riding-atom site attached to non-riding atom'
6909p2841
6910aS'special-position constraint on positional coordinates'
6911p2842
6912aS'combination of the above constraints'
6913p2843
6914aS'combination of the above constraints'
6915p2844
6916aS'combination of the above constraints'
6917p2845
6918aS'combination of the above constraints'
6919p2846
6920aS'combination of the above constraints'
6921p2847
6922aS'combination of the above constraints'
6923p2848
6924aS'combination of the above constraints'
6925p2849
6926aS'combination of the above constraints'
6927p2850
6928aS'combination of the above constraints'
6929p2851
6930aS'combination of the above constraints'
6931p2852
6932aS'combination of the above constraints'
6933p2853
6934assS'_chemical_identifier_inchi_key'
6935p2854
6936(dp2855
6937g4
6938S'char'
6939p2856
6940sg6
6941S'              The InChIKey is a compact hashed version of the full InChI\n               (IUPAC International Chemical Identifier), designed to allow\n               for easy web searches of chemical compounds. See\n               http://www.iupac.org/inchi/'
6942p2857
6943ssS'_chemical_name_systematic'
6944p2858
6945(dp2859
6946g4
6947S'char'
6948p2860
6949sg6
6950S'              IUPAC or Chemical Abstracts full name of the compound.'
6951p2861
6952ssS'_publ_section_comment'
6953p2862
6954(dp2863
6955g4
6956g24
6957sg6
6958g25
6959ssS'_exptl_crystal_colour'
6960p2864
6961(dp2865
6962g4
6963S'char'
6964p2866
6965sg6
6966S'              The colour of the crystal.'
6967p2867
6968ssS'_refine_ls_shift/su_mean'
6969p2868
6970(dp2869
6971g18
6972S'0.0:'
6973p2870
6974sg4
6975S'numb'
6976p2871
6977sg6
6978S'              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty.'
6979p2872
6980ssS'_publ_contact_letter'
6981p2873
6982(dp2874
6983g4
6984S'char'
6985p2875
6986sg6
6987S'              A letter submitted to the journal editor by the contact author.'
6988p2876
6989ssS'_valence_param_Ro'
6990p2877
6991(dp2878
6992g4
6993S'numb'
6994p2879
6995sg6
6996S'              The bond-valence parameter Ro used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R.'
6997p2880
6998ssS'_atom_type_scat_dispersion_real'
6999p2881
7000(dp2882
7001g4
7002g1928
7003sg6
7004g1929
7005ssS'_refine_ls_goodness_of_fit_all'
7006p2883
7007(dp2884
7008g18
7009S'0.0:'
7010p2885
7011sg4
7012S'numb'
7013p2886
7014sg6
7015S'              The least-squares goodness-of-fit parameter S for all\n               reflections after the final cycle of refinement.\n               Ideally, account should be taken of parameters restrained\n               in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = the standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections'
7016p2887
7017ssS'_cell_measurement_theta_max'
7018p2888
7019(dp2889
7020g18
7021g2430
7022sg4
7023g2431
7024sg6
7025g2432
7026ssS'_diffrn_orient_matrix_UB_22'
7027p2890
7028(dp2891
7029g4
7030g936
7031sg6
7032g937
7033ssS'_diffrn_orient_matrix_UB_23'
7034p2892
7035(dp2893
7036g4
7037g936
7038sg6
7039g937
7040ssS'_chemical_conn_atom_display_y'
7041p2894
7042(dp2895
7043g18
7044S'0.0:1.0'
7045p2896
7046sg4
7047S'numb'
7048p2897
7049sg6
7050S'              The 2D Cartesian coordinates (x,y) of the position of this atom\n               in a recognizable chemical diagram. The coordinate origin is at\n               the lower left corner, the x axis is horizontal and the y axis is\n               vertical. The coordinates must lie in the range 0.0 to 1.0. These\n               coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure.'
7051p2898
7052ssS'_chemical_conn_atom_display_x'
7053p2899
7054(dp2900
7055g18
7056g2896
7057sg4
7058g2897
7059sg6
7060g2898
7061ssS'_diffrn_measurement_[]'
7062p2901
7063(dp2902
7064g4
7065S'null'
7066p2903
7067sg6
7068S'              Data items in the DIFFRN_MEASUREMENT category refer to the\n               mounting of the sample and to the goniometer on which it is\n               mounted.'
7069p2904
7070ssS'_refln_B_meas'
7071p2905
7072(dp2906
7073g4
7074g394
7075sg6
7076g395
7077ssS'_database_CSD_history'
7078p2907
7079(dp2908
7080g4
7081S'char'
7082p2909
7083sg6
7084S'              A history of changes made by the Cambridge Crystallographic Data\n               Centre and incorporated into the Cambridge Structural Database\n               (CSD).'
7085p2910
7086ssS'_diffrn_refln_counts_bg_1'
7087p2911
7088(dp2912
7089g4
7090g570
7091sg6
7092g571
7093ssS'_cell_measurement_reflns_used'
7094p2913
7095(dp2914
7096g4
7097S'numb'
7098p2915
7099sg6
7100S'              The total number of reflections used to determine the unit cell.\n               These reflections may be specified as _cell_measurement_refln_\n               data items.'
7101p2916
7102ssS'_refine_ls_goodness_of_fit_ref'
7103p2917
7104(dp2918
7105g18
7106S'0.0:'
7107p2919
7108sg4
7109S'numb'
7110p2920
7111sg6
7112S'              The least-squares goodness-of-fit parameter S for all\n               reflections included in the refinement after the final cycle\n               of refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections'
7113p2921
7114ssS'_audit_contact_author_address'
7115p2922
7116(dp2923
7117g4
7118S'char'
7119p2924
7120sg6
7121S'              The mailing address of the author of the data block to whom\n               correspondence should be addressed.'
7122p2925
7123ssS'_atom_sites_fract_tran_matrix_33'
7124p2926
7125(dp2927
7126g4
7127g287
7128sg6
7129g288
7130ssS'_refln_crystal_id'
7131p2928
7132(dp2929
7133g4
7134S'char'
7135p2930
7136sg6
7137S'              Code identifying each crystal if multiple crystals are used. Is\n               used to link with _exptl_crystal_id in the _exptl_crystal_ list.'
7138p2931
7139ssS'_audit_contact_author_email'
7140p2932
7141(dp2933
7142g4
7143S'char'
7144p2934
7145sg6
7146S'              The electronic mail address of the author of the data block\n               to whom correspondence should be addressed, in a form\n               recognizable to international networks. The format of e-mail \n               addresses is given in Section 3.4, Address Specification, of \n               Internet Message Format, RFC 2822, P. Resnick (Editor), \n               Network Standards Group, April 2001.'
7147p2935
7148ssS'_refine_ls_shift/su_max'
7149p2936
7150(dp2937
7151g18
7152S'0.0:'
7153p2938
7154sg4
7155S'numb'
7156p2939
7157sg6
7158S'              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty.'
7159p2940
7160ssS'_reflns_class_d_res_low'
7161p2941
7162(dp2942
7163g18
7164S'0.0:'
7165p2943
7166sg4
7167S'numb'
7168p2944
7169sg6
7170S'              For each reflection class, the lowest resolution in angstroms\n               for the reflections used in the refinement. This is the largest\n               d value.'
7171p2945
7172ssS'_database_code_PDF'
7173p2946
7174(dp2947
7175g4
7176g821
7177sg6
7178g822
7179ssS'_database_code_PDB'
7180p2948
7181(dp2949
7182g4
7183g821
7184sg6
7185g822
7186ssS'_journal_page_first'
7187p2950
7188(dp2951
7189g4
7190g49
7191sg6
7192g50
7193ssS'_diffrn_detector_[]'
7194p2952
7195(dp2953
7196g4
7197S'null'
7198p2954
7199sg6
7200S'              Data items in the DIFFRN_DETECTOR category describe the\n               detector used to measure the scattered radiation, including\n               any analyser and post-sample collimation.'
7201p2955
7202ssS'_atom_site_type_symbol'
7203p2956
7204(dp2957
7205g4
7206S'char'
7207p2958
7208sg6
7209S'              A code to identify the atom species (singular or plural)\n               occupying this site.\n               This code must match a corresponding _atom_type_symbol. The\n               specification of this code is optional if component 0 of the\n               _atom_site_label is used for this purpose. See _atom_type_symbol.'
7210p2959
7211ssS'_diffrn_orient_refln_angle_kappa'
7212p2960
7213(dp2961
7214g4
7215g5
7216sg6
7217g7
7218ssS'_atom_type_[]'
7219p2962
7220(dp2963
7221g4
7222S'null'
7223p2964
7224sg6
7225S'              Data items in the ATOM_TYPE category record details about\n               properties of the atoms that occupy the atom sites, such as the\n               atomic scattering factors.'
7226p2965
7227ssS'_diffrn_reflns_[]'
7228p2966
7229(dp2967
7230g4
7231S'null'
7232p2968
7233sg6
7234S'              Data items in the DIFFRN_REFLNS category record details about\n               the set of intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity measurements. The DIFFRN_REFLNS data items\n               are not looped.\n\n               (The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.)'
7235p2969
7236ssS'_space_group_symop_operation_xyz'
7237p2970
7238(dp2971
7239g4
7240S'char'
7241p2972
7242sg6
7243S"               A parsable string giving one of the symmetry operations of the\n                space group in algebraic form.  If W is a matrix representation\n                of the rotational part of the symmetry operation defined by the\n                positions and signs of x, y and z, and w is a column of\n                translations defined by fractions, an equivalent position\n                X' is generated from a given position X by the equation\n\n                          X' = WX + w\n\n                (Note: X is used to represent bold_italics_x in International\n                Tables for Crystallography Vol. A, Part 5)\n\n                When a list of symmetry operations is given, it must contain\n                a complete set of coordinate representatives which generates\n                all the operations of the space group by the addition of\n                all primitive translations of the space group. Such\n                representatives are to be found as the coordinates of\n                the general-equivalent position in International Tables for\n                Crystallography Vol. A (2002), to which it is necessary to \n                add any centring translations shown above the \n                general-equivalent position.\n\n                That is to say, it is necessary to list explicitly all the\n                symmetry operations required to generate all the atoms in\n                the unit cell defined by the setting used.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z; \n               i.e. the operation labelled 1 should be the identity\n               operation."
7244p2973
7245ssS'_atom_sites_Cartn_transform_axes'
7246p2974
7247(dp2975
7248g4
7249S'char'
7250p2976
7251sg6
7252S'              A description of the relative alignment of the crystal cell\n               axes to the  Cartesian orthogonal axes as applied in the\n               transformation matrix _atom_sites_Cartn_tran_matrix_.'
7253p2977
7254ssS'_publ_section_acknowledgements'
7255p2978
7256(dp2979
7257g4
7258g24
7259sg6
7260g25
7261ssS'_diffrn_detector'
7262p2980
7263(dp2981
7264g4
7265S'char'
7266p2982
7267sg6
7268S'              The general class of the radiation detector.'
7269p2983
7270ssS'_refln_symmetry_multiplicity'
7271p2984
7272(dp2985
7273g18
7274S'1:48'
7275p2986
7276sg4
7277S'numb'
7278p2987
7279sg6
7280S'              The number of reflections symmetry-equivalent under the Laue\n               symmetry to the present reflection. In the Laue symmetry, Friedel\n               opposites (h k l and -h -k -l) are equivalent. Tables of\n               symmetry-equivalent reflections are available in International\n               Tables for Crystallography Volume A (2002), Chapter 10.1.'
7281p2988
7282ssS'_refine_ls_class_code'
7283p2989
7284(dp2990
7285g4
7286S'char'
7287p2991
7288sg6
7289S'              The code identifying a certain reflection class. This code must\n               match a _reflns_class_code.'
7290p2992
7291ssS'_atom_site_aniso_U_13'
7292p2993
7293(dp2994
7294g4
7295g1179
7296sg6
7297g1180
7298ssS'_diffrn_refln_angle_omega'
7299p2995
7300(dp2996
7301g4
7302g432
7303sg6
7304g433
7305ssS'_diffrn_ambient_temperature_gt'
7306p2997
7307(dp2998
7308g18
7309g636
7310sg4
7311g637
7312sg6
7313g638
7314ssS'_chemical_enantioexcess_crystal_technique'
7315p2999
7316(dp3000
7317g36
7318(lp3001
7319S'CD'
7320p3002
7321aS'EC'
7322p3003
7323aS'other'
7324p3004
7325asg4
7326S'char'
7327p3005
7328sg6
7329S'              The experimental technique used to determine the\n               enantioexcess of the crystal.'
7330p3006
7331sg211
7332(lp3007
7333S'                                     Enantioexcess determined by\n                                      measurement of the visible/near UV\n                                      circular dichroism spectrum of the\n                                      crystal taken into solution.'
7334p3008
7335aS'                                     Enantioexcess determined by\n                                      enantioselective chromatography of\n                                      the crystal taken into solution.'
7336p3009
7337aS'                                     Enantioexcess determined by \n                                      a technique not included elsewhere\n                                      in this list.'
7338p3010
7339assS'_geom_bond_[]'
7340p3011
7341(dp3012
7342g4
7343S'null'
7344p3013
7345sg6
7346S'              Data items in the GEOM_BOND category record details about\n               bonds as calculated from the ATOM, CELL\n               and SYMMETRY data.'
7347p3014
7348ssS'_publ_contact_author_fax'
7349p3015
7350(dp3016
7351g4
7352S'char'
7353p3017
7354sg6
7355S'              Facsimile telephone number of the author submitting the\n               manuscript and data block.\n\n               The recommended style is the international dialing\n               prefix, followed  by the area code in parentheses, followed by\n               the local number with no spaces. The earlier convention of\n               including the international dialing prefix in parentheses is\n               no longer recommended.'
7356p3018
7357ssS'_refln_F_squared_sigma'
7358p3019
7359(dp3020
7360g4
7361g983
7362sg6
7363g984
7364ssS'_geom_contact_atom_site_label_1'
7365p3021
7366(dp3022
7367g4
7368S'char'
7369p3023
7370sg6
7371S'              The labels of two atom sites that are within contact distance.\n               The labels must match _atom_site_label codes in the atom list.'
7372p3024
7373ssS'_publ_section_exptl_refinement'
7374p3025
7375(dp3026
7376g4
7377g24
7378sg6
7379g25
7380ssS'_geom_contact_atom_site_label_2'
7381p3027
7382(dp3028
7383g4
7384g3023
7385sg6
7386g3024
7387ssS'_chemical_temperature_sublimation_gt'
7388p3029
7389(dp3030
7390g18
7391g1470
7392sg4
7393g1471
7394sg6
7395g1472
7396ssS'_audit_update_record'
7397p3031
7398(dp3032
7399g4
7400S'char'
7401p3033
7402sg6
7403S'              A record of any changes to the data block. The update format\n               is a date (yyyy-mm-dd) followed by a description of the\n               changes. The latest update entry is added to the bottom of\n               this record.'
7404p3034
7405ssS'_reflns_number_total'
7406p3035
7407(dp3036
7408g18
7409S'0:'
7410p3037
7411sg4
7412S'numb'
7413p3038
7414sg6
7415S'              The total number of reflections in the _refln_ list (not the\n                _diffrn_refln_ list). This may include Friedel-equivalent\n               reflections (i.e. those which are symmetry-equivalent under the\n               Laue symmetry but inequivalent under the crystal class)\n               according to the nature of the structure and the procedures\n               used. Special characteristics of the reflections included\n               in the _refln_ list should be given in the item\n               _reflns_special_details.'
7416p3039
7417ssS'_audit_link_block_code'
7418p3040
7419(dp3041
7420g4
7421S'char'
7422p3042
7423sg6
7424S"              The value of _audit_block_code associated with a data block\n               in the current file related to the current data block. The\n               special value '.' may be used to refer to the current data\n               block for completeness."
7425p3043
7426ssS'_database_code_COD'
7427p3044
7428(dp3045
7429g4
7430g821
7431sg6
7432g822
7433ssS'_atom_sites_solution_primary'
7434p3046
7435(dp3047
7436g36
7437(lp3048
7438S'difmap'
7439p3049
7440aS'vecmap'
7441p3050
7442aS'heavy'
7443p3051
7444aS'direct'
7445p3052
7446aS'geom'
7447p3053
7448aS'disper'
7449p3054
7450aS'isomor'
7451p3055
7452aS'notdet'
7453p3056
7454aS'dual'
7455p3057
7456aS'iterative'
7457p3058
7458aS'other'
7459p3059
7460asg4
7461S'char'
7462p3060
7463sg6
7464S"              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."
7465p3061
7466sg211
7467(lp3062
7468S'difference Fourier map'
7469p3063
7470aS'real-space vector search'
7471p3064
7472aS'heavy-atom method'
7473p3065
7474aS'structure-invariant direct methods'
7475p3066
7476aS'inferred from neighbouring sites'
7477p3067
7478aS'anomalous-dispersion techniques'
7479p3068
7480aS'isomorphous structure methods'
7481p3069
7482aS'coordinates were not determined'
7483p3070
7484aS'dual-space method (Sheldrick et al., 2001)'
7485p3071
7486aS'                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]'
7487p3072
7488aS'a method not included elsewhere in this list'
7489p3073
7490assS'_journal_coden_ASTM'
7491p3074
7492(dp3075
7493g4
7494g49
7495sg6
7496g50
7497ssS'_database_journal_CSD'
7498p3076
7499(dp3077
7500g4
7501g2336
7502sg6
7503g2337
7504ssS'_database_code_depnum_ccdc_archive'
7505p3078
7506(dp3079
7507g4
7508S'char'
7509p3080
7510sg6
7511S'              Deposition numbers assigned by the Cambridge Crystallographic\n               Data Centre (CCDC) to files containing structural information\n               archived by the CCDC.'
7512p3081
7513ssS'_reflns_shell_number_possible'
7514p3082
7515(dp3083
7516g18
7517S'0:'
7518p3084
7519sg4
7520S'numb'
7521p3085
7522sg6
7523S'              The number of unique reflections it is possible to measure in\n               this reflection shell.'
7524p3086
7525ssS'_diffrn_reflns_theta_max'
7526p3087
7527(dp3088
7528g18
7529S'0.0:90.0'
7530p3089
7531sg4
7532S'numb'
7533p3090
7534sg6
7535S'              Maximum theta angle in degrees for the measured intensities.\n               The fraction of unique reflections measured out to this angle\n               is given by _diffrn_measured_fraction_theta_max'
7536p3091
7537ssS'_refine_ls_goodness_of_fit_gt'
7538p3092
7539(dp3093
7540g18
7541S'0.0:'
7542p3094
7543sg4
7544S'numb'
7545p3095
7546sg6
7547S'              The least-squares goodness-of-fit parameter S for\n               significantly intense reflections (see\n               _reflns_threshold_expression) after the final cycle of\n               refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections'
7548p3096
7549ssS'_chemical_properties_biological'
7550p3097
7551(dp3098
7552g4
7553S'char'
7554p3099
7555sg6
7556S'              A free-text description of the biological properties of the\n               material.'
7557p3100
7558ssS'_exptl_crystal_density_meas_temp_gt'
7559p3101
7560(dp3102
7561g18
7562S'0.0:'
7563p3103
7564sg4
7565S'numb'
7566p3104
7567sg6
7568S'              Temperature in kelvins above which _exptl_crystal_density_meas\n               was determined. _exptl_crystal_density_meas_temp_gt and\n               _exptl_crystal_density_meas_temp_lt should not be used for\n               reporting new work, for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases\n               or archives which would be misleading if reported under\n               _exptl_crystal_density_meas_temp.'
7569p3105
7570ssS'_reflns_shell_meanI_over_uI_gt'
7571p3106
7572(dp3107
7573g4
7574S'numb'
7575p3108
7576sg6
7577S'              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns_threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in the\n               resolution shell.'
7578p3109
7579ssS'_diffrn_reflns_av_sigmaI/netI'
7580p3110
7581(dp3111
7582g18
7583S'0.0:'
7584p3112
7585sg4
7586S'numb'
7587p3113
7588sg6
7589S'              Measure [sum |u(net I)|/sum|net I|] for all measured reflections.'
7590p3114
7591ssS'_diffrn_orient_matrix_UB_21'
7592p3115
7593(dp3116
7594g4
7595g936
7596sg6
7597g937
7598ssS'_cell_measurement_refln_[]'
7599p3117
7600(dp3118
7601g4
7602S'null'
7603p3119
7604sg6
7605S'              Data items in the CELL_MEASUREMENT_REFLN category record\n               details about the reflections used in the determination of the\n               crystallographic cell parameters.\n\n               The _cell_measurement_refln_ data items would in general be used\n               only for diffractometer measurements.'
7606p3120
7607ssS'_atom_site_refinement_flags_occupancy'
7608p3121
7609(dp3122
7610g36
7611(lp3123
7612S'.'
7613aS'P'
7614asg4
7615S'char'
7616p3124
7617sg6
7618S'              A code which indicates that refinement restraints or\n               constraints were applied to the occupancy of this site.'
7619p3125
7620sg211
7621(lp3126
7622S'no constraints on site-occupancy parameters'
7623p3127
7624aS'site-occupancy constraint'
7625p3128
7626assS'_diffrn_standards_interval_count'
7627p3129
7628(dp3130
7629g18
7630g2064
7631sg4
7632g2065
7633sg6
7634g2066
7635ssS'_atom_sites_Cartn_tran_matrix_23'
7636p3131
7637(dp3132
7638g4
7639g549
7640sg6
7641g550
7642ssS'_chemical_optical_rotation'
7643p3133
7644(dp3134
7645g4
7646S'char'
7647p3135
7648sg6
7649S"              The optical rotation in solution of the compound is\n               specified in the following format:\n                    '[\\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'\n               where:\n                 TEMP is the temperature of the measurement in degrees\n                      Celsius,\n                 WAVE is an indication of the wavelength of the light\n                      used for the measurement,\n                 CONC is the concentration of the solution given as the\n                      mass of the substance in g per 100 ml of solution,\n                 SORT is the signed value (preceded by a + or a - sign)\n                      of 100.\\a/(l.c), where \\a is the signed optical\n                      rotation in degrees measured in a cell of length l in\n                      dm and c is the value of CONC as defined above, and\n                 SOLV is the chemical formula of the solvent."
7650p3136
7651ssS'_refln_mean_path_length_tbar'
7652p3137
7653(dp3138
7654g18
7655S'0.0:'
7656p3139
7657sg4
7658S'numb'
7659p3140
7660sg6
7661S'              Mean path length in millimetres through the crystal for this\n               reflection.'
7662p3141
7663ssS'_diffrn_refln_detect_slit_horiz'
7664p3142
7665(dp3143
7666g18
7667g2465
7668sg4
7669g2466
7670sg6
7671g2467
7672ssS'_chemical_formula_structural'
7673p3144
7674(dp3145
7675g4
7676S'char'
7677p3146
7678sg6
7679S'              See the _chemical_formula_[] category description for the rules \n               for writing chemical formulae for inorganics, organometallics, \n               metal complexes etc., in which  bonded groups are preserved \n               as discrete entities within parentheses, with post-multipliers\n               as required. The order of the elements should give as much\n               information as possible about the chemical structure.\n               Parentheses may be used and nested as required. This formula\n               should correspond to the structure as actually reported,\n               i.e. trace elements not included in atom-type and atom-site\n               lists should not be included in this formula (see also\n               _chemical_formula_analytical).'
7680p3147
7681ssS'_diffrn_orient_matrix_type'
7682p3148
7683(dp3149
7684g4
7685S'char'
7686p3150
7687sg6
7688S'              A description of the orientation matrix type and how it should\n               be applied to define the orientation of the crystal precisely\n               with respect to the diffractometer axes.'
7689p3151
7690ssS'_diffrn_reflns_av_unetI/netI'
7691p3152
7692(dp3153
7693g18
7694S'0.0:'
7695p3154
7696sg4
7697S'numb'
7698p3155
7699sg6
7700S'              Measure [sum |u(net I)|/sum|net I|] for all measured reflections.'
7701p3156
7702ssS'_database_code_NBS'
7703p3157
7704(dp3158
7705g4
7706g821
7707sg6
7708g822
7709ssS'_diffrn_ambient_pressure_gt'
7710p3159
7711(dp3160
7712g18
7713g1725
7714sg4
7715g1726
7716sg6
7717g1727
7718ssS'_geom_hbond_publ_flag'
7719p3161
7720(dp3162
7721g36
7722(lp3163
7723S'no'
7724p3164
7725aS'n'
7726aS'yes'
7727p3165
7728aS'y'
7729asg4
7730S'char'
7731p3166
7732sg6
7733S'              This code signals whether the hydrogen-bond information\n               is referred to in a publication or should be placed in a\n               table of significant hydrogen-bond geometry.'
7734p3167
7735sg211
7736(lp3168
7737S'do not include bond in special list'
7738p3169
7739aS'abbreviation for "no"'
7740p3170
7741aS'do include bond in special list'
7742p3171
7743aS'abbreviation for "yes"'
7744p3172
7745assS'_citation_editor_name'
7746p3173
7747(dp3174
7748g4
7749S'char'
7750p3175
7751sg6
7752S'              Name of an editor of the citation;  relevant for books and\n               book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s).'
7753p3176
7754ssS'_refine_diff_density_max'
7755p3177
7756(dp3178
7757g4
7758g2417
7759sg6
7760g2418
7761ssS'_refine_ls_class_wR_factor_all'
7762p3179
7763(dp3180
7764g18
7765S'0.0:'
7766p3181
7767sg4
7768S'numb'
7769p3182
7770sg6
7771S'              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weights\n\n               and the sum is taken over the reflections of this class. See\n               also _refine_ls_class_R_factor_ definitions.'
7772p3183
7773ssS'_diffrn_standard_refln_index_k'
7774p3184
7775(dp3185
7776g4
7777g1384
7778sg6
7779g1385
7780ssS'_publ_manuscript_processed'
7781p3186
7782(dp3187
7783g4
7784S'char'
7785p3188
7786sg6
7787S'              The full manuscript of a paper (excluding possibly the figures\n               and the tables) output in ASCII characters from a word processor.\n               Information about the generation of this data item must be\n               specified in the data item _publ_manuscript_creation.'
7788p3189
7789ssS'_diffrn_refln_scan_mode'
7790p3190
7791(dp3191
7792g36
7793(lp3192
7794S'om'
7795p3193
7796aS'ot'
7797p3194
7798aS'q'
7799asg4
7800S'char'
7801p3195
7802sg6
7803S'              The code identifying the mode of scanning for measurements\n               using a diffractometer. See _diffrn_refln_scan_width and\n               _diffrn_refln_scan_mode_backgd.'
7804p3196
7805sg211
7806(lp3197
7807S'omega scan'
7808p3198
7809aS'omega/2theta scan'
7810p3199
7811aS'Q scans (arbitrary reciprocal directions)'
7812p3200
7813assS'_publ_section_keywords'
7814p3201
7815(dp3202
7816g4
7817g24
7818sg6
7819g25
7820ssS'_diffrn_reflns_transf_matrix_12'
7821p3203
7822(dp3204
7823g4
7824g32
7825sg6
7826g33
7827ssS'_cell_measurement_refln_index_l'
7828p3205
7829(dp3206
7830g4
7831S'numb'
7832p3207
7833sg6
7834S'              Miller indices of a reflection used for measurement of\n               the unit cell.'
7835p3208
7836ssS'_computing_data_collection'
7837p3209
7838(dp3210
7839g4
7840g10
7841sg6
7842g11
7843ssS'_diffrn_refln_angle_psi'
7844p3211
7845(dp3212
7846g4
7847g432
7848sg6
7849g433
7850ssS'_cell_measurement_refln_index_h'
7851p3213
7852(dp3214
7853g4
7854g3207
7855sg6
7856g3208
7857ssS'_cell_measurement_refln_index_k'
7858p3215
7859(dp3216
7860g4
7861g3207
7862sg6
7863g3208
7864ssS'_diffrn_reflns_theta_min'
7865p3217
7866(dp3218
7867g18
7868S'0.0:90.0'
7869p3219
7870sg4
7871S'numb'
7872p3220
7873sg6
7874S'              Minimum theta angle in degrees for the measured intensities.'
7875p3221
7876ssS'_diffrn_reflns_limit_k_max'
7877p3222
7878(dp3223
7879g4
7880g1303
7881sg6
7882g1304
7883ssS'_geom_hbond_distance_DH'
7884p3224
7885(dp3225
7886g18
7887g1219
7888sg4
7889g1220
7890sg6
7891g1221
7892ssS'_atom_sites_fract_tran_matrix_21'
7893p3226
7894(dp3227
7895g4
7896g287
7897sg6
7898g288
7899ssS'_atom_sites_fract_tran_matrix_23'
7900p3228
7901(dp3229
7902g4
7903g287
7904sg6
7905g288
7906ssS'_atom_sites_fract_tran_matrix_22'
7907p3230
7908(dp3231
7909g4
7910g287
7911sg6
7912g288
7913ssS'_journal_volume'
7914p3232
7915(dp3233
7916g4
7917g49
7918sg6
7919g50
7920ssS'_symmetry_equiv_[]'
7921p3234
7922(dp3235
7923g4
7924S'null'
7925p3236
7926sg6
7927S'              Data items in the SYMMETRY_EQUIV category list the\n               symmetry-equivalent positions for the space group.'
7928p3237
7929ssS'_refine_ls_weighting_scheme'
7930p3238
7931(dp3239
7932g36
7933(lp3240
7934S'sigma'
7935p3241
7936aS'unit'
7937p3242
7938aS'calc'
7939p3243
7940asg4
7941S'char'
7942p3244
7943sg6
7944S'              The weighting scheme applied in the least-squares process. The\n               standard code may be followed by a description of the weight\n               (but see _refine_ls_weighting_details for a preferred approach).'
7945p3245
7946sg211
7947(lp3246
7948S"based on measured s.u.'s"
7949p3247
7950aS'unit or no weights applied'
7951p3248
7952aS'calculated weights applied'
7953p3249
7954assS'_diffrn_radiation_xray_symbol'
7955p3250
7956(dp3251
7957g36
7958(lp3252
7959S'K-L~3~'
7960p3253
7961aS'K-L~2~'
7962p3254
7963aS'K-M~3~'
7964p3255
7965aS'K-L~2,3~'
7966p3256
7967asg4
7968S'char'
7969p3257
7970sg6
7971S'              The IUPAC symbol for the X-ray wavelength for the probe\n               radiation.'
7972p3258
7973sg211
7974(lp3259
7975S'K\\a~1~ in older Siegbahn notation'
7976p3260
7977aS'K\\a~2~ in older Siegbahn notation'
7978p3261
7979aS'K\\b~1~ in older Siegbahn notation'
7980p3262
7981aS'use where K-L~3~ and K-L~2~ are not resolved'
7982p3263
7983assS'_diffrn_reflns_class_d_res_high'
7984p3264
7985(dp3265
7986g18
7987S'0.0:'
7988p3266
7989sg4
7990S'numb'
7991p3267
7992sg6
7993S'              The smallest value in angstroms of the interplanar\n               spacings of the reflections in each reflection class.\n               This is called the highest resolution for this reflection class.'
7994p3268
7995ssS'_diffrn_reflns_number'
7996p3269
7997(dp3270
7998g18
7999S'0:'
8000p3271
8001sg4
8002S'numb'
8003p3272
8004sg6
8005S'              The total number of measured intensities, excluding\n               reflections that are classed as systematically absent arising\n               from translational symmetry in the crystal unit cell.'
8006p3273
8007ssS'_diffrn_reflns_limit_h_min'
8008p3274
8009(dp3275
8010g4
8011g1303
8012sg6
8013g1304
8014ssS'_diffrn_radiation_wavelength'
8015p3276
8016(dp3277
8017g18
8018S'0.0:'
8019p3278
8020sg4
8021S'numb'
8022p3279
8023sg6
8024S'              The radiation wavelength in angstroms.'
8025p3280
8026ssS'_atom_sites_fract_tran_matrix_13'
8027p3281
8028(dp3282
8029g4
8030g287
8031sg6
8032g288
8033ssS'_atom_site_adp_type'
8034p3283
8035(dp3284
8036g36
8037(lp3285
8038S'Uani'
8039p3286
8040aS'Uiso'
8041p3287
8042aS'Uovl'
8043p3288
8044aS'Umpe'
8045p3289
8046aS'Bani'
8047p3290
8048aS'Biso'
8049p3291
8050aS'Bovl'
8051p3292
8052asg4
8053S'char'
8054p3293
8055sg6
8056S'              A standard code used to describe the type of atomic displacement\n               parameters used for the site.'
8057p3294
8058sg211
8059(lp3295
8060S'anisotropic Uij'
8061p3296
8062aS'isotropic U'
8063p3297
8064aS'overall U'
8065p3298
8066aS'multipole expansion U'
8067p3299
8068aS'anisotropic Bij'
8069p3300
8070aS'isotropic B'
8071p3301
8072aS'overall B'
8073p3302
8074assS'_exptl_absorpt_process_details'
8075p3303
8076(dp3304
8077g4
8078S'char'
8079p3305
8080sg6
8081S'              Description of the absorption process applied to the\n               intensities. A literature reference should be supplied\n               for psi-scan techniques.'
8082p3306
8083ssS'_diffrn_refln_intensity_sigma'
8084p3307
8085(dp3308
8086g18
8087S'0:'
8088p3309
8089sg4
8090S'numb'
8091p3310
8092sg6
8093S'              Standard uncertainty (e.s.d.) of the net intensity calculated\n               from the diffraction counts after the attenuator and standard\n               scales have been applied.'
8094p3311
8095ssS'_publ_section_experimental'
8096p3312
8097(dp3313
8098g4
8099g24
8100sg6
8101g25
8102ssS'_cell_angle_beta'
8103p3314
8104(dp3315
8105g18
8106g1456
8107sg4
8108g1457
8109sg6
8110g1458
8111ssS'_diffrn_refln_counts_net'
8112p3316
8113(dp3317
8114g4
8115g570
8116sg6
8117g571
8118ssS'_diffrn_radiation_monochromator'
8119p3318
8120(dp3319
8121g4
8122S'char'
8123p3320
8124sg6
8125S'              The method used to obtain monochromatic radiation. If a mono-\n               chromator crystal is used, the material and the indices of the\n               Bragg reflection are specified.'
8126p3321
8127ssS'_geom_special_details'
8128p3322
8129(dp3323
8130g4
8131S'char'
8132p3324
8133sg6
8134S'              The description of geometrical information not covered by the\n               existing data names in the geometry categories, such as\n               least-squares planes.'
8135p3325
8136ssS'_cell_measurement_radiation'
8137p3326
8138(dp3327
8139g4
8140S'char'
8141p3328
8142sg6
8143S'              Description of the radiation used to measure the unit-cell data.\n               See also  _cell_measurement_wavelength.'
8144p3329
8145ssS'_journal_data_validation_number'
8146p3330
8147(dp3331
8148g4
8149g49
8150sg6
8151g50
8152ssS'_journal_suppl_publ_pages'
8153p3332
8154(dp3333
8155g4
8156g49
8157sg6
8158g50
8159ssS'_diffrn_attenuator_material'
8160p3334
8161(dp3335
8162g4
8163S'char'
8164p3336
8165sg6
8166S'              Material from which the attenuator is made.'
8167p3337
8168ssS'_atom_site_calc_attached_atom'
8169p3338
8170(dp3339
8171g4
8172S'char'
8173p3340
8174sg6
8175S"              The _atom_site_label of the atom site to which the 'geometry-\n               calculated' atom site is attached."
8176p3341
8177ssS'_atom_site_occupancy'
8178p3342
8179(dp3343
8180g18
8181S'0.0:1.0'
8182p3344
8183sg4
8184S'numb'
8185p3345
8186sg6
8187S'              The fraction of the atom type present at this site.\n               The sum of the occupancies of all the atom types at this site\n               may not significantly exceed 1.0 unless it is a dummy site. The\n               value must lie in the 99.97% Gaussian confidence interval\n               -3u =< x =< 1 + 3u. The _enumeration_range of 0.0:1.0 is thus\n               correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).'
8188p3346
8189ssS'_audit_[]'
8190p3347
8191(dp3348
8192g4
8193S'null'
8194p3349
8195sg6
8196S'              Data items in the AUDIT category record details about the\n               creation and subsequent updating of the data block.'
8197p3350
8198ssS'_atom_site_symmetry_multiplicity'
8199p3351
8200(dp3352
8201g18
8202S'1:192'
8203p3353
8204sg4
8205S'numb'
8206p3354
8207sg6
8208S'              The multiplicity of a site due to the space-group symmetry as\n               given in International Tables for Crystallography Vol. A (2002).\n\n               Use of this data name is deprecated because of\n               inconsistencies in practice among structure refinement\n               software packages. The number of positions given for\n               this Wyckoff site in International Tables for\n               Crystallography Vol. A (2002). should now be expressed\n               using the data name _atom_site_site_symmetry_multiplicity.\n               In the historic archive some CIFs use this item to give values\n               that belong in _atom_site_site_symmetry_order.'
8209p3355
8210ssS'_valence_param_atom_1'
8211p3356
8212(dp3357
8213g4
8214S'char'
8215p3358
8216sg6
8217S'              The element symbol of the first atom forming the bond whose\n               bond-valence parameters are given in this category.'
8218p3359
8219ssS'_reflns_shell_d_res_high'
8220p3360
8221(dp3361
8222g18
8223S'0.0:'
8224p3362
8225sg4
8226S'numb'
8227p3363
8228sg6
8229S'              The highest resolution in angstroms for the reflections in\n               this shell. This is the smallest d value.'
8230p3364
8231ssS'_chemical_[]'
8232p3365
8233(dp3366
8234g4
8235S'null'
8236p3367
8237sg6
8238S'              Data items in the CHEMICAL category record details about the\n               composition and chemical properties of the compound. The\n               formula data items must agree with those that specify the\n               density, unit-cell and Z values.'
8239p3368
8240ssS'_diffrn_radiation_polarisn_norm'
8241p3369
8242(dp3370
8243g18
8244S'-180.0:180.0'
8245p3371
8246sg4
8247S'numb'
8248p3372
8249sg6
8250S'              The angle in degrees, as viewed from the specimen, between the\n               perpendicular component of the polarization and the diffraction\n               plane. See _diffrn_radiation_polarisn_ratio.'
8251p3373
8252ssS'_publ_manuscript_incl_[]'
8253p3374
8254(dp3375
8255g4
8256S'null'
8257p3376
8258sg6
8259S'              Data items in the PUBL_MANUSCRIPT_INCL category allow\n               the authors of a manuscript submitted for publication to list\n               data names that should be added to the standard request list\n               used by the journal printing software. Although these fields are\n               primarily intended to identify CIF data items that the author\n               wishes to include in a published paper, they can also be used\n               to identify data names created so that non-CIF items can be\n               included in the publication. Note that *_item names MUST be\n               enclosed in single quotes.'
8260p3377
8261ssS'_reflns_limit_k_max'
8262p3378
8263(dp3379
8264g4
8265g324
8266sg6
8267g325
8268ssS'_computing_publication_material'
8269p3380
8270(dp3381
8271g4
8272g10
8273sg6
8274g11
8275ssS'_reflns_limit_h_max'
8276p3382
8277(dp3383
8278g4
8279g324
8280sg6
8281g325
8282ssS'_publ_body_format'
8283p3384
8284(dp3385
8285g36
8286(lp3386
8287S'ascii'
8288p3387
8289aS'cif'
8290p3388
8291aS'latex'
8292p3389
8293aS'rtf'
8294p3390
8295aS'sgml'
8296p3391
8297aS'tex'
8298p3392
8299aS'troff'
8300p3393
8301asg4
8302S'char'
8303p3394
8304sg6
8305S'              Code indicating the appropriate typesetting conventions\n               for accented characters and special symbols in the text\n               section.'
8306p3395
8307sg211
8308(lp3396
8309S'no coding for special symbols'
8310p3397
8311aS'CIF convention'
8312p3398
8313aS'LaTeX'
8314p3399
8315aS'Rich Text Format'
8316p3400
8317aS'SGML (ISO 8879)'
8318p3401
8319aS'TeX'
8320p3402
8321aS'troff or nroff'
8322p3403
8323assS'_chemical_formula_iupac'
8324p3404
8325(dp3405
8326g4
8327S'char'
8328p3406
8329sg6
8330S'              Formula expressed in conformance with IUPAC rules for inorganic\n               and metal-organic compounds where these conflict with the rules\n               for any other _chemical_formula_ entries. Typically used for\n               formatting a formula in accordance with journal rules. This\n               should appear in the data block in addition to the most\n               appropriate of the other _chemical_formula_ data names.\n\n               Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.\n                    Oxford: Blackwell Scientific Publications.'
8331p3407
8332ssS'_refine_ls_restrained_S_all'
8333p3408
8334(dp3409
8335g18
8336S'0.0:'
8337p3410
8338sg4
8339S'numb'
8340p3411
8341sg6
8342S"              The least-squares goodness-of-fit parameter S' for all\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied in the\n               least-squares process. See also _refine_ls_goodness_of_fit_\n               definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"
8343p3412
8344ssS'_chemical_melting_point_lt'
8345p3413
8346(dp3414
8347g18
8348g1445
8349sg4
8350g1446
8351sg6
8352g1447
8353ssS'_diffrn_orient_matrix_UB_13'
8354p3415
8355(dp3416
8356g4
8357g936
8358sg6
8359g937
8360ssS'_diffrn_orient_matrix_UB_12'
8361p3417
8362(dp3418
8363g4
8364g936
8365sg6
8366g937
8367ssS'_diffrn_orient_matrix_UB_11'
8368p3419
8369(dp3420
8370g4
8371g936
8372sg6
8373g937
8374ssS'_journal_date_recd_hard_copy'
8375p3421
8376(dp3422
8377g4
8378g49
8379sg6
8380g50
8381ssS'_audit_author_address'
8382p3423
8383(dp3424
8384g4
8385S'char'
8386p3425
8387sg6
8388S'              The address of an author of this data block. If there are\n               multiple authors, _audit_author_address is looped with\n               _audit_author_name.'
8389p3426
8390ssS'_citation_page_first'
8391p3427
8392(dp3428
8393g4
8394g1335
8395sg6
8396g1336
8397ssS'_reflns_number_gt'
8398p3429
8399(dp3430
8400g18
8401S'0:'
8402p3431
8403sg4
8404S'numb'
8405p3432
8406sg6
8407S'              The number of reflections in the _refln_ list (not the\n               _diffrn_refln_ list) that are significantly intense, satisfying\n               the criterion specified by _reflns_threshold_expression. This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details.'
8408p3433
8409ssS'_atom_site_calc_flag'
8410p3434
8411(dp3435
8412g36
8413(lp3436
8414S'd'
8415aS'calc'
8416p3437
8417aS'c'
8418aS'dum'
8419p3438
8420asg4
8421S'char'
8422p3439
8423sg6
8424S"              A standard code to signal whether the site coordinates have been\n               determined from the intensities or calculated from the geometry\n               of surrounding sites, or have been assigned dummy coordinates.\n               The abbreviation 'c' may be used in place of 'calc'."
8425p3440
8426sg211
8427(lp3441
8428S'determined from diffraction measurements'
8429p3442
8430aS'calculated from molecular geometry'
8431p3443
8432aS'abbreviation for "calc"'
8433p3444
8434aS'dummy site with meaningless coordinates'
8435p3445
8436assS'_atom_sites_Cartn_tran_matrix_21'
8437p3446
8438(dp3447
8439g4
8440g549
8441sg6
8442g550
8443ssS'_geom_[]'
8444p3448
8445(dp3449
8446g4
8447S'null'
8448p3450
8449sg6
8450S'              Data items in the GEOM and related (GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)\n               categories record details about the molecular and crystal\n               geometry as calculated from the ATOM,\n               CELL and SYMMETRY data.\n\n               Geometry data are usually redundant, in that they can be\n               calculated from other more fundamental quantities in the data\n               block. However, they serve the dual purposes of providing a\n               check on the correctness of both sets of data and of enabling\n               the most important geometric data to be identified for\n               publication by setting the appropriate publication flag.'
8451p3451
8452ssS'_atom_sites_Cartn_tran_matrix_22'
8453p3452
8454(dp3453
8455g4
8456g549
8457sg6
8458g550
8459ssS'_diffrn_source_voltage'
8460p3454
8461(dp3455
8462g18
8463S'0.0:'
8464p3456
8465sg4
8466S'numb'
8467p3457
8468sg6
8469S'              The voltage in kilovolts at which the radiation source was\n               operated.'
8470p3458
8471ssS'_diffrn_scale_group_[]'
8472p3459
8473(dp3460
8474g4
8475S'null'
8476p3461
8477sg6
8478S'              Data items in the DIFFRN_SCALE_GROUP category record details\n               of the scaling factors applied to place all intensities in\n               the reflection lists on a common scale.\n\n               Scaling groups might, for instance, correspond to each film\n               in a multi-film data set or each crystal in a multi-crystal\n               data set.'
8479p3462
8480ssS'_reflns_shell_Rmerge_F_obs'
8481p3463
8482(dp3464
8483g18
8484S'0.0:'
8485p3465
8486sg4
8487S'numb'
8488p3466
8489sg6
8490S"              The value of Rmerge(F) for reflections classified as 'observed'\n               (see _reflns_observed_criterion) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."
8491p3467
8492ssS'_diffrn_[]'
8493p3468
8494(dp3469
8495g4
8496S'null'
8497p3470
8498sg6
8499S'              Data items in the DIFFRN category record details about the\n               intensity measurements.'
8500p3471
8501ssS'_audit_conform_[]'
8502p3472
8503(dp3473
8504g4
8505S'null'
8506p3474
8507sg6
8508S'              Data items in the AUDIT_CONFORM category describe the\n               dictionary versions against which the data names appearing in\n               the current data block are conformant.'
8509p3475
8510ssS'_exptl_crystal_density_meas_temp_lt'
8511p3476
8512(dp3477
8513g18
8514S'0.0:'
8515p3478
8516sg4
8517S'numb'
8518p3479
8519sg6
8520S'              Temperature in kelvins below which _exptl_crystal_density_meas\n               was determined. _exptl_crystal_density_meas_temp_gt and\n               _exptl_crystal_density_meas_temp_lt should not be used for\n               reporting new work, for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases\n               or archives which would be misleading if reported under\n               _exptl_crystal_density_meas_temp.'
8521p3480
8522ssS'_citation_book_title'
8523p3481
8524(dp3482
8525g4
8526S'char'
8527p3483
8528sg6
8529S'              The title of the book in which the citation appeared;  relevant\n               for books or book chapters.'
8530p3484
8531ssS'_chemical_conn_bond_[]'
8532p3485
8533(dp3486
8534g4
8535S'null'
8536p3487
8537sg6
8538S'              Data items in the _chemical_conn_atom_ and _chemical_conn_bond_\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a 2D\n               chemical diagram to be reconstructed for use in a publication\n               or in a database search for structural and substructural\n               relationships.\n\n               The _chemical_conn_bond_ data items specify the connections\n               between the atoms in the _chemical_conn_atom_ list and the nature\n               of the chemical bond between these atoms.'
8539p3488
8540ssS'_diffrn_orient_refln_angle_psi'
8541p3489
8542(dp3490
8543g4
8544g5
8545sg6
8546g7
8547ssS'_chemical_conn_atom_charge'
8548p3491
8549(dp3492
8550g18
8551S'-6:6'
8552p3493
8553sg4
8554S'numb'
8555p3494
8556sg6
8557S'               The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams.'
8558p3495
8559ssS'_atom_site_aniso_label'
8560p3496
8561(dp3497
8562g4
8563S'char'
8564p3498
8565sg6
8566S'              Anisotropic atomic displacement parameters are usually looped in\n               a separate list. If this is the case, this code must match the\n               _atom_site_label of the associated atom in the atom coordinate\n               list and conform with the same rules described in\n               _atom_site_label.'
8567p3499
8568ssS'_diffrn_measurement_method'
8569p3500
8570(dp3501
8571g4
8572S'char'
8573p3502
8574sg6
8575S'              Method used to measure the intensities.'
8576p3503
8577ss.
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