(dp1 S'_diffrn_orient_refln_angle_omega' p2 (dp3 S'_type' p4 S'numb' p5 sS'_definition' p6 S' 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.' p7 ssS'_computing_cell_refinement' p8 (dp9 g4 S'char' p10 sg6 S' Software used in the processing of the data. Give the program\n or package name and a brief reference.' p11 ssS'_audit_contact_author_[]' p12 (dp13 g4 S'null' p14 sg6 S' 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.' p15 ssS'_refine_ls_d_res_low' p16 (dp17 S'_enumeration_range' p18 S'0.0:' p19 sg4 S'numb' p20 sg6 S' The largest value in angstroms of the interplanar spacings\n of the reflections used in the refinement. This is called\n the lowest resolution.' p21 ssS'_publ_section_related_literature' p22 (dp23 g4 S'char' p24 sg6 S' 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.' p25 ssS'_database_[]' p26 (dp27 g4 S'null' p28 sg6 S' 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.' p29 ssS'_diffrn_reflns_transf_matrix_31' p30 (dp31 g4 S'numb' p32 sg6 S" 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|" p33 ssS'_exptl_crystal_colour_lustre' p34 (dp35 S'_enumeration' p36 (lp37 S'metallic' p38 aS'dull' p39 aS'clear' p40 asg4 S'char' p41 sg6 S" 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'." p42 ssS'_diffrn_reflns_transf_matrix_33' p43 (dp44 g4 g32 sg6 g33 ssS'_diffrn_reflns_transf_matrix_32' p45 (dp46 g4 g32 sg6 g33 ssS'_journal_date_proofs_in' p47 (dp48 g4 S'char' p49 sg6 S' Data items specified by the journal staff.' p50 ssS'_diffrn_radiation_probe' p51 (dp52 g36 (lp53 S'x-ray' p54 aS'neutron' p55 aS'electron' p56 aS'gamma' p57 asg4 S'char' p58 sg6 S' 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.' p59 ssS'_computing_structure_solution' p60 (dp61 g4 g10 sg6 g11 ssS'_atom_site_aniso_ratio' p62 (dp63 g18 S'1.0:' p64 sg4 S'numb' p65 sg6 S' Ratio of the maximum to minimum principal axes of\n displacement (thermal) ellipsoids.' p66 ssS'_cell_reciprocal_angle_beta' p67 (dp68 g18 S'0.0:180.0' p69 sg4 S'numb' p70 sg6 S' 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.' p71 ssS'_exptl_absorpt_correction_T_min' p72 (dp73 g18 S'0.0:1.0' p74 sg4 S'numb' p75 sg6 S' 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.' p76 ssS'_category_overview_[]' p77 (dp78 g4 S'null' p79 ssS'_atom_site_constraints' p80 (dp81 g4 S'char' p82 sg6 S' 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.' p83 ssS'_diffrn_reflns_class_code' p84 (dp85 g4 S'char' p86 sg6 S' The code identifying a certain reflection class.' p87 ssS'_cell_reciprocal_angle_gamma' p88 (dp89 g18 g69 sg4 g70 sg6 g71 ssS'_citation_editor_ordinal' p90 (dp91 g4 S'char' p92 sg6 S" This data name defines the order of the editor's name in the\n list of editors of a citation." p93 ssS'_valence_param_B' p94 (dp95 g4 S'numb' p96 sg6 S' 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.' p97 ssS'_publ_[]' p98 (dp99 g4 S'null' p100 sg6 S' 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.' p101 ssS'_atom_type_scat_Cromer_Mann_b4' p102 (dp103 g4 S'numb' p104 sg6 S' 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' p105 ssS'_symmetry_space_group_name_Hall' p106 (dp107 g4 S'char' p108 sg6 S' 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.' p109 ssS'_diffrn_radiation_wavelength_wt' p110 (dp111 g18 S'0.0:1.0' p112 sg4 S'numb' p113 sg6 S' The relative weight of a wavelength identified by the code\n _diffrn_radiation_wavelength_id in the list of wavelengths.' p114 ssS'_atom_type_scat_Cromer_Mann_b1' p115 (dp116 g4 g104 sg6 g105 ssS'_atom_type_scat_Cromer_Mann_b2' p117 (dp118 g4 g104 sg6 g105 ssS'_atom_type_scat_Cromer_Mann_b3' p119 (dp120 g4 g104 sg6 g105 ssS'_geom_hbond_site_symmetry_H' p121 (dp122 g4 S'char' p123 sg6 S" 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." p124 ssS'_geom_hbond_angle_DHA' p125 (dp126 g4 S'numb' p127 sg6 S' 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.' p128 ssS'_diffrn_special_details' p129 (dp130 g4 S'char' p131 sg6 S' Special details of the intensity-measurement process. Should\n include information about source instability, crystal motion,\n degradation and so on.' p132 ssS'_citation_abstract_id_CAS' p133 (dp134 g4 S'char' p135 sg6 S' The Chemical Abstracts Service (CAS) abstract identifier;\n relevant for journal articles.' p136 ssS'_cell_special_details' p137 (dp138 g4 S'char' p139 sg6 S' A description of special aspects of the cell choice, noting\n possible alternative settings.' p140 ssS'_geom_hbond_[]' p141 (dp142 g4 S'null' p143 sg6 S' Data items in the GEOM_HBOND category record details about\n hydrogen bonds as calculated from the ATOM,\n CELL and SYMMETRY data.' p144 ssS'_atom_type_scat_source' p145 (dp146 g4 S'char' p147 sg6 S' Reference to source of scattering factors or scattering lengths\n used for this atom type.' p148 ssS'_refln_wavelength_id' p149 (dp150 g4 S'char' p151 sg6 S' Code identifying the wavelength in the _diffrn_radiation_ list.\n See _diffrn_radiation_wavelength_id.' p152 ssS'_diffrn_orient_matrix_[]' p153 (dp154 g4 S'null' p155 sg6 S' Data items in the DIFFRN_ORIENT_MATRIX category record details\n about the orientation matrix used in the measurement of the\n diffraction intensities.' p156 ssS'_exptl_crystal_size_min' p157 (dp158 g18 S'0.0:' p159 sg4 S'numb' p160 sg6 S' 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.' p161 ssS'_chemical_conn_atom_number' p162 (dp163 g18 S'1:' p164 sg4 S'numb' p165 sg6 S' The chemical sequence number to be associated with this atom.' p166 ssS'_refln_sint/lambda' p167 (dp168 g18 S'0.0:' p169 sg4 S'numb' p170 sg6 S' The (sin theta)/lambda value in reciprocal angstroms for this\n reflection.' p171 ssS'_chemical_conn_atom_NH' p172 (dp173 g18 S'0:' p174 sg4 S'numb' p175 sg6 S' 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.' p176 ssS'_refln_symmetry_epsilon' p177 (dp178 g18 S'1:48' p179 sg4 S'numb' p180 sg6 S' The symmetry reinforcement factor corresponding to the number of\n times the reflection indices are generated identically from the\n space-group symmetry operations.' p181 ssS'_exptl_crystal_face_index_l' p182 (dp183 g4 S'numb' p184 sg6 S' Miller indices of the crystal face associated with the value\n _exptl_crystal_face_perp_dist.' p185 ssS'_exptl_crystal_face_index_k' p186 (dp187 g4 g184 sg6 g185 ssS'_exptl_crystal_face_index_h' p188 (dp189 g4 g184 sg6 g185 ssS'_chemical_formula_[]' p190 (dp191 g4 S'null' p192 sg6 S" _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." p193 ssS'_cell_length_a' p194 (dp195 g18 S'0.0:' p196 sg4 S'numb' p197 sg6 S' 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_.' p198 ssS'_atom_site_thermal_displace_type' p199 (dp200 g36 (lp201 S'Uani' p202 aS'Uiso' p203 aS'Uovl' p204 aS'Umpe' p205 aS'Bani' p206 aS'Biso' p207 aS'Bovl' p208 asg4 S'char' p209 sg6 S' A standard code used to describe the type of atomic displacement\n parameters used for the site.' p210 sS'_enumeration_detail' p211 (lp212 S'anisotropic Uij' p213 aS'isotropic U' p214 aS'overall U' p215 aS'multipole expansion U' p216 aS'anisotropic Bij' p217 aS'isotropic B' p218 aS'overall B' p219 assS'_publ_body_label' p220 (dp221 g4 S'char' p222 sg6 S' Code identifying the section of text. The combination of this\n with _publ_body_element must be unique.' p223 ssS'_journal_paper_doi' p224 (dp225 g4 g49 sg6 g50 ssS'_exptl_crystal_description' p226 (dp227 g4 S'char' p228 sg6 S' 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.' p229 ssS'_diffrn_attenuator_[]' p230 (dp231 g4 S'null' p232 sg6 S' Data items in the DIFFRN_ATTENUATOR category record details\n about the diffraction attenuator scales employed.' p233 ssS'_cell_length_b' p234 (dp235 g18 g196 sg4 g197 sg6 g198 ssS'_citation_book_publisher_city' p236 (dp237 g4 S'char' p238 sg6 S' The location of the publisher of the citation; relevant\n for books or book chapters.' p239 ssS'_atom_site_refinement_flags_adp' p240 (dp241 g36 (lp242 S'.' aS'T' aS'U' aS'TU' p243 asg4 S'char' p244 sg6 S' A code which indicates the refinement restraints or constraints\n applied to the atomic displacement parameters of this site.' p245 sg211 (lp246 S'no constraints on atomic displacement parameters' p247 aS'special-position constraints on atomic displacement parameters' p248 aS'Uiso or Uij restraint (rigid bond)' p249 aS'both constraints applied' p250 assS'_geom_hbond_site_symmetry_D' p251 (dp252 g4 g123 sg6 g124 ssS'_refln_scale_group_code' p253 (dp254 g4 S'char' p255 sg6 S' Code identifying the structure-factor scale. This code must\n correspond to one of the _reflns_scale_group_code values.' p256 ssS'_diffrn_standards_decay_%' p257 (dp258 g18 S':100' p259 sg4 S'numb' p260 sg6 S' 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%.' p261 ssS'_refine_ls_extinction_coef' p262 (dp263 g4 S'numb' p264 sg6 S" 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." p265 ssS'_chemical_absolute_configuration' p266 (dp267 g36 (lp268 S'rm' p269 aS'ad' p270 aS'rmad' p271 aS'syn' p272 aS'unk' p273 aS'.' asg4 S'char' p274 sg6 S' 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)' p275 sg211 (lp276 S' Absolute configuration established by\n the structure determination of a\n compound containing a chiral reference\n molecule of known absolute\n configuration.' p277 aS' Absolute configuration established by\n anomalous-dispersion effects in\n diffraction measurements on the\n crystal.' p278 aS' 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.' p279 aS' 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.' p280 aS' 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.' p281 aS'Inapplicable.' p282 assS'_publ_section_references' p283 (dp284 g4 g24 sg6 g25 ssS'_atom_sites_fract_tran_matrix_12' p285 (dp286 g4 S'numb' p287 sg6 S" 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 |" p288 ssS'_reflns_shell_Rmerge_I_all' p289 (dp290 g18 S'0.0:' p291 sg4 S'numb' p292 sg6 S' The value of Rmerge(I) for all reflections in a given shell.\n\n sum~i~ ( sum~j~ | I~j~ - | )\n Rmerge(I) = --------------------------------\n sum~i~ ( sum~j~ )\n\n I~j~ = the intensity of the jth observation of reflection i\n = 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.' p293 ssS'_publ_section_exptl_prep' p294 (dp295 g4 g24 sg6 g25 ssS'_refine_ls_wR_factor_gt' p296 (dp297 g18 S'0.0:' p298 sg4 S'numb' p299 sg6 S' 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' p300 ssS'_exptl_crystal_colour_primary' p301 (dp302 g36 (lp303 S'colourless' p304 aS'white' p305 aS'black' p306 aS'gray' p307 aS'brown' p308 aS'red' p309 aS'pink' p310 aS'orange' p311 aS'yellow' p312 aS'green' p313 aS'blue' p314 aS'violet' p315 asg4 S'char' p316 sg6 S" 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'." p317 ssS'_geom_torsion_[]' p318 (dp319 g4 S'null' p320 sg6 S' Data items in the GEOM_TORSION category record details about\n interatomic torsion angles as calculated from\n the ATOM, CELL and SYMMETRY data.' p321 ssS'_reflns_limit_h_min' p322 (dp323 g4 S'numb' p324 sg6 S' Miller indices limits for the reported reflections. These need\n not be the same as the _diffrn_reflns_limit_ values.' p325 ssS'_reflns_observed_criterion' p326 (dp327 g4 S'char' p328 sg6 S" 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." p329 ssS'_refine_ls_hydrogen_treatment' p330 (dp331 g36 (lp332 S'refall' p333 aS'refxyz' p334 aS'refU' p335 aS'noref' p336 aS'constr' p337 aS'hetero' p338 aS'heteroxyz' p339 aS'heteroU' p340 aS'heteronoref' p341 aS'hetero-mixed' p342 aS'heteroxyz-mixed' p343 aS'heteroU-mixed' p344 aS'heteronoref-mixed' p345 aS'mixed' p346 aS'undef' p347 asg4 S'char' p348 sg6 S' Treatment of hydrogen atoms in the least-squares refinement.' p349 sg211 (lp350 S'refined all H-atom parameters' p351 aS'refined H-atom coordinates only' p352 aS"refined H-atom U's only" p353 aS'no refinement of H-atom parameters' p354 aS'H-atom parameters constrained' p355 aS' H-atom parameters constrained for\n H on C, all H-atom parameters refined\n for H on heteroatoms' p356 aS' H-atom parameters constrained for\n H on C, refined H-atom coordinates\n only for H on heteroatoms' p357 aS" H-atom parameters constrained for\n H on C, refined H-atom U's only\n for H on heteroatoms" p358 aS' H-atom parameters constrained for\n H on C, no refinement of H-atom\n parameters for H on heteroatoms' p359 aS' H-atom parameters constrained for\n H on C and some heteroatoms, all\n H-atom parameters refined\n for H on remaining heteroatoms' p360 aS' H-atom parameters constrained for\n H on C and some heteroatoms, refined\n H-atom coordinates only\n for H on remaining heteroatoms' p361 aS" 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" p362 aS' 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' p363 aS'some constrained, some independent' p364 aS'H-atom parameters not defined' p365 assS'_diffrn_orient_refln_angle_phi' p366 (dp367 g4 g5 sg6 g7 ssS'_exptl_crystal_id' p368 (dp369 g4 S'char' p370 sg6 S' 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.' p371 ssS'_publ_section_introduction' p372 (dp373 g4 g24 sg6 g25 ssS'_atom_type_number_in_cell' p374 (dp375 g18 S'0:' p376 sg4 S'numb' p377 sg6 S' Total number of atoms of this atom type in the unit cell.' p378 ssS'_audit_link_block_description' p379 (dp380 g4 S'char' p381 sg6 S' A textual description of the relationship of the referenced\n data block to the current one.' p382 ssS'_refine_ls_abs_structure_Flack' p383 (dp384 g18 S'0.0:1.0' p385 sg4 S'numb' p386 sg6 S" 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." p387 ssS'_atom_site_disorder_group' p388 (dp389 g4 S'char' p390 sg6 S' 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.' p391 ssS'_refln_B_calc' p392 (dp393 g4 S'numb' p394 sg6 S' The calculated and measured structure-factor component B\n (in electrons for X-ray diffraction).\n\n B =|F|sin(phase)' p395 ssS'_citation_special_details' p396 (dp397 g4 S'char' p398 sg6 S' A description of special aspects of the relationship\n of the contents of the data block to the literature item cited.' p399 ssS'_reflns_special_details' p400 (dp401 g4 S'char' p402 sg6 S' 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.' p403 ssS'_refln_phase_meas' p404 (dp405 g4 S'numb' p406 sg6 S' The measured structure-factor phase in degrees.' p407 ssS'_space_group_crystal_system' p408 (dp409 g36 (lp410 S'triclinic' p411 aS'monoclinic' p412 aS'orthorhombic' p413 aS'tetragonal' p414 aS'trigonal' p415 aS'hexagonal' p416 aS'cubic' p417 asg4 S'char' p418 sg6 S' 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.' p419 ssS'_chemical_enantioexcess_bulk' p420 (dp421 g18 S'0.0:1.0' p422 sg4 S'numb' p423 sg6 S' 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 ' p424 ssS'_refine_ls_wR_factor_ref' p425 (dp426 g18 S'0.0:' p427 sg4 S'numb' p428 sg6 S' 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' p429 ssS'_diffrn_refln_angle_phi' p430 (dp431 g4 S'numb' p432 sg6 S' 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.' p433 ssS'_reflns_shell_number_measured_gt' p434 (dp435 g18 S'0.0:' p436 sg4 S'numb' p437 sg6 S' The number of significantly intense reflections\n (see _reflns_threshold_expression) measured for this\n resolution shell.' p438 ssS'_diffrn_refln_angle_kappa' p439 (dp440 g4 g432 sg6 g433 ssS'_diffrn_reflns_point_group_measured_fraction_full' p441 (dp442 g18 S'0.95:1.0' p443 sg4 S'numb' p444 sg6 S' 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.' p445 ssS'_atom_site_Wyckoff_symbol' p446 (dp447 g4 S'char' p448 sg6 S' The Wyckoff symbol (letter) as listed in the space-group tables\n of International Tables for Crystallography Vol. A (2002).' p449 ssS'_atom_sites_special_details' p450 (dp451 g4 S'char' p452 sg6 S' Additional information about the atomic coordinates not coded\n elsewhere in the CIF.' p453 ssS'_diffrn_ambient_pressure' p454 (dp455 g18 S'0.0:' p456 sg4 S'numb' p457 sg6 S' The mean hydrostatic pressure in kilopascals at which the\n intensities were measured.' p458 ssS'_chemical_enantioexcess_bulk_technique' p459 (dp460 g36 (lp461 S'OA' p462 aS'CD' p463 aS'EC' p464 aS'other' p465 asg4 S'char' p466 sg6 S' The experimental technique used to determine the\n enantioexcess of the bulk compound.' p467 sg211 (lp468 S' Enantioexcess determined by\n measurement of the specific rotation\n of the optical activity of the bulk\n compound in solution.' p469 aS' Enantioexcess determined by\n measurement of the visible/near UV\n circular dichroism spectrum of the\n bulk compound in solution.' p470 aS' Enantioexcess determined by\n enantioselective chromatography of\n the bulk compound in solution.' p471 aS' Enantioexcess determined by \n a technique not included elsewhere\n in this list.' p472 assS'_valence_ref_[]' p473 (dp474 g4 S'null' p475 sg6 S' Data items in the VALENCE_REF category list the references\n from which the bond-valence parameters have been taken.' p476 ssS'_journal_date_from_coeditor' p477 (dp478 g4 g49 sg6 g50 ssS'_diffrn_detector_type' p479 (dp480 g4 S'char' p481 sg6 S' The make, model or name of the detector device used.' p482 ssS'_geom_torsion_atom_site_label_4' p483 (dp484 g4 S'char' p485 sg6 S' 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.' p486 ssS'_geom_torsion_atom_site_label_1' p487 (dp488 g4 g485 sg6 g486 ssS'_geom_torsion_atom_site_label_3' p489 (dp490 g4 g485 sg6 g486 ssS'_geom_torsion_atom_site_label_2' p491 (dp492 g4 g485 sg6 g486 ssS'_diffrn_scale_group_I_net' p493 (dp494 g18 S'0.0:' p495 sg4 S'numb' p496 sg6 S' 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.' p497 ssS'_diffrn_refln_scan_width' p498 (dp499 g18 S'0.0:90.0' p500 sg4 S'numb' p501 sg6 S' The scan width in degrees of the scan mode defined by the code\n _diffrn_refln_scan_mode.' p502 ssS'_atom_site_aniso_B_12' p503 (dp504 g4 S'numb' p505 sg6 S' 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.' p506 ssS'_chemical_formula_weight' p507 (dp508 g18 S'1.0:' p509 sg4 S'numb' p510 sg6 S' 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.' p511 ssS'_atom_site_U_equiv_geom_mean' p512 (dp513 g18 S'0.0:' p514 sg4 S'numb' p515 sg6 S' 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^' p516 ssS'_valence_ref_id' p517 (dp518 g4 S'char' p519 sg6 S' An identifier for items in this category. Parent of\n _valence_param_ref_id, which must have the same value.' p520 ssS'_journal_suppl_publ_number' p521 (dp522 g4 g49 sg6 g50 ssS'_diffrn_detector_details' p523 (dp524 g4 S'char' p525 sg6 S' A description of special aspects of the radiation detector.' p526 ssS'_publ_body_element' p527 (dp528 g36 (lp529 S'section' p530 aS'subsection' p531 aS'subsubsection' p532 aS'appendix' p533 aS'footnote' p534 asg4 S'char' p535 sg6 S' The functional role of the associated text section.' p536 ssS'_audit_block_code' p537 (dp538 g4 S'char' p539 sg6 S' A code intended to identify uniquely the current data block.' p540 ssS'_geom_bond_site_symmetry_1' p541 (dp542 g4 S'char' p543 sg6 S" 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." p544 ssS'_geom_bond_site_symmetry_2' p545 (dp546 g4 g543 sg6 g544 ssS'_atom_sites_Cartn_tran_matrix_11' p547 (dp548 g4 S'numb' p549 sg6 S" 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 |" p550 ssS'_atom_sites_Cartn_tran_matrix_12' p551 (dp552 g4 g549 sg6 g550 ssS'_atom_sites_Cartn_tran_matrix_13' p553 (dp554 g4 g549 sg6 g550 ssS'_space_group_[]' p555 (dp556 g4 S'null' p557 sg6 S' 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.' p558 ssS'_exptl_crystal_thermal_history' p559 (dp560 g4 S'char' p561 sg6 S' Relevant details concerning the thermal history of the\n sample.' p562 ssS'_chemical_temperature_decomposition_lt' p563 (dp564 g18 S'0.0:' p565 sg4 S'numb' p566 sg6 S' 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.' p567 ssS'_diffrn_refln_counts_bg_2' p568 (dp569 g4 S'numb' p570 sg6 S' 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).' p571 ssS'_atom_site_aniso_B_33' p572 (dp573 g4 g505 sg6 g506 ssS'_reflns_scale_meas_F_squared' p574 (dp575 g18 S'0.0:' p576 sg4 S'numb' p577 sg6 S' Scales associated with _reflns_scale_group_code.' p578 ssS'_cell_[]' p579 (dp580 g4 S'null' p581 sg6 S' Data items in the CELL category record details about the\n crystallographic cell parameters and their measurement.' p582 ssS'_chemical_temperature_decomposition_gt' p583 (dp584 g18 g565 sg4 g566 sg6 g567 ssS'_audit_contact_author_phone' p585 (dp586 g4 S'char' p587 sg6 S" 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." p588 ssS'_space_group_name_Hall' p589 (dp590 g4 S'char' p591 sg6 S' 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]' p592 ssS'_reflns_class_code' p593 (dp594 g4 S'char' p595 sg6 S' The code identifying a certain reflection class.' p596 ssS'_geom_angle_publ_flag' p597 (dp598 g36 (lp599 S'no' p600 aS'n' aS'yes' p601 aS'y' asg4 S'char' p602 sg6 S' This code signals whether the angle is referred to in a\n publication or should be placed in a table of significant\n angles.' p603 sg211 (lp604 S'do not include angle in special list' p605 aS'abbreviation for "no"' p606 aS'do include angle in special list' p607 aS'abbreviation for "yes"' p608 assS'_geom_contact_distance' p609 (dp610 g18 S'0.0:' p611 sg4 S'numb' p612 sg6 S' The interatomic contact distance in angstroms.' p613 ssS'_audit_conform_dict_version' p614 (dp615 g4 S'char' p616 sg6 S' The version number of the dictionary to which the\n current data block conforms.' p617 ssS'_reflns_Friedel_fraction_full' p618 (dp619 g18 S'0.0:1.0' p620 sg4 S'numb' p621 sg6 S" 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 '.'." p622 ssS'_exptl_crystal_density_method' p623 (dp624 g4 S'char' p625 sg6 S' The method used to measure _exptl_crystal_density_meas.' p626 ssS'_journal_language' p627 (dp628 g4 g49 sg6 g50 ssS'_refine_ls_class_R_Fsqd_factor' p629 (dp630 g18 S'0.0:' p631 sg4 S'numb' p632 sg6 S' 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.' p633 ssS'_diffrn_ambient_temperature_lt' p634 (dp635 g18 S'0.0:' p636 sg4 S'numb' p637 sg6 S' 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.' p638 ssS'_exptl_transmission_factor_max' p639 (dp640 g18 S'0.0:1.0' p641 sg4 S'numb' p642 sg6 S' 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.' p643 ssS'_diffrn_refln_index_l' p644 (dp645 g4 S'numb' p646 sg6 S' 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_.' p647 ssS'_diffrn_refln_index_k' p648 (dp649 g4 g646 sg6 g647 ssS'_diffrn_refln_index_h' p650 (dp651 g4 g646 sg6 g647 ssS'_atom_site_disorder_assembly' p652 (dp653 g4 S'char' p654 sg6 S' 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.' p655 ssS'_refine_ls_R_factor_obs' p656 (dp657 g18 S'0.0:' p658 sg4 S'numb' p659 sg6 S" 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" p660 ssS'_publ_section_figure_captions' p661 (dp662 g4 g24 sg6 g25 ssS'_journal_date_accepted' p663 (dp664 g4 g49 sg6 g50 ssS'_publ_author_footnote' p665 (dp666 g4 S'char' p667 sg6 S" 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." p668 ssS'_refln_refinement_status' p669 (dp670 g36 (lp671 S'incl' p672 aS'excl' p673 aS'extn' p674 asg4 S'char' p675 sg6 S' Status of a reflection in the structure-refinement process.' p676 sg211 (lp677 S'included in ls process' p678 aS'excluded from ls process' p679 aS'excluded due to extinction' p680 assS'_diffrn_scale_group_code' p681 (dp682 g4 S'char' p683 sg6 S' 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.' p684 ssS'_refine_ls_class_d_res_high' p685 (dp686 g18 S'0.0:' p687 sg4 S'numb' p688 sg6 S' 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.' p689 ssS'_citation_author_ordinal' p690 (dp691 g4 S'char' p692 sg6 S" This data name defines the order of the author's name in the\n list of authors of a citation." p693 ssS'_exptl_crystals_number' p694 (dp695 g18 S'1:' p696 sg4 S'numb' p697 sg6 S' The total number of crystals used for the measurement of\n intensities.' p698 ssS'_geom_hbond_site_symmetry_A' p699 (dp700 g4 g123 sg6 g124 ssS'_cell_length_c' p701 (dp702 g18 g196 sg4 g197 sg6 g198 ssS'_diffrn_source_details' p703 (dp704 g4 S'char' p705 sg6 S' A description of special aspects of the source.' p706 ssS'_citation_editor_citation_id' p707 (dp708 g4 S'char' p709 sg6 S' The value of _citation_editor_citation_id must match an\n identifier specified by _citation_id in the _citation_ list.' p710 ssS'_refine_ls_class_R_factor_all' p711 (dp712 g18 S'0.0:' p713 sg4 S'numb' p714 sg6 S' 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.' p715 ssS'_diffrn_source_size' p716 (dp717 g4 S'char' p718 sg6 S' The dimensions of the source as viewed from the sample.' p719 ssS'_reflns_shell_meanI_over_sigI_obs' p720 (dp721 g4 S'numb' p722 sg6 S" 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." p723 ssS'_publ_manuscript_incl_extra_info' p724 (dp725 g4 S'char' p726 sg6 S' 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.' p727 ssS'_atom_type_description' p728 (dp729 g4 S'char' p730 sg6 S' 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.' p731 ssS'_reflns_shell_[]' p732 (dp733 g4 S'null' p734 sg6 S' 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.' p735 ssS'_exptl_crystal_F_000' p736 (dp737 g4 S'numb' p738 sg6 S' 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)' p739 ssS'_reflns_shell_percent_possible_gt' p740 (dp741 g18 S'0.0:100.0' p742 sg4 S'numb' p743 sg6 S' The percentage of geometrically possible reflections\n represented by significantly intense reflections\n (see _reflns_threshold_expression) measured for this\n resolution shell.' p744 ssS'_exptl_crystal_face_diffr_chi' p745 (dp746 g4 S'numb' p747 sg6 S' 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' p748 ssS'_publ_section_table_legends' p749 (dp750 g4 g24 sg6 g25 ssS'_refine_ls_class_[]' p751 (dp752 g4 S'null' p753 sg6 S' 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.' p754 ssS'_atom_sites_Cartn_tran_matrix_31' p755 (dp756 g4 g549 sg6 g550 ssS'_refine_ls_class_R_I_factor' p757 (dp758 g18 S'0.0:' p759 sg4 S'numb' p760 sg6 S' 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.' p761 ssS'_journal_coeditor_phone' p762 (dp763 g4 g49 sg6 g50 ssS'_chemical_conn_bond_atom_2' p764 (dp765 g18 S'1:' p766 sg4 S'numb' p767 sg6 S' 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.' p768 ssS'_chemical_conn_bond_atom_1' p769 (dp770 g18 g766 sg4 g767 sg6 g768 ssS'_atom_site_description' p771 (dp772 g4 S'char' p773 sg6 S' A description of special aspects of this site. See also\n _atom_site_refinement_flags.' p774 ssS'_valence_param_id' p775 (dp776 g4 S'char' p777 sg6 S' An identifier for the valence parameters of a bond between\n the given atoms.' p778 ssS'_publ_requested_category' p779 (dp780 g36 (lp781 S'FA' p782 aS'FI' p783 aS'FO' p784 aS'FM' p785 aS'CI' p786 aS'CO' p787 aS'CM' p788 aS'EI' p789 aS'EO' p790 aS'EM' p791 aS'QI' p792 aS'QO' p793 aS'QM' p794 aS'AD' p795 aS'SC' p796 asg4 S'char' p797 sg6 S' 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.' p798 sg211 (lp799 S'Full article' p800 aS'Full submission - inorganic (Acta C)' p801 aS'Full submission - organic (Acta C)' p802 aS'Full submission - metal-organic (Acta C)' p803 aS'CIF-access paper - inorganic (Acta C) (no longer in use)' p804 aS'CIF-access paper - organic (Acta C) (no longer in use)' p805 aS'CIF-access paper - metal-organic (Acta C) (no longer in use)' p806 aS'Electronic submission - inorganic (Acta E)' p807 aS'Electronic submission - organic (Acta E)' p808 aS'Electronic submission - metal-organic (Acta E)' p809 aS'Inorganic compounds (Acta E)' p810 aS'Organic compounds (Acta E)' p811 aS'Metal-organic compounds (Acta E)' p812 aS'Addenda and Errata (Acta C, Acta E)' p813 aS'Short communication' p814 assS'_diffrn_attenuator_code' p815 (dp816 g4 S'char' p817 sg6 S' 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.' p818 ssS'_database_code_MDF' p819 (dp820 g4 S'char' p821 sg6 S' 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).' p822 ssS'_reflns_class_R_factor_all' p823 (dp824 g18 S'0.0:' p825 sg4 S'numb' p826 sg6 S' 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.' p827 ssS'_diffrn_reflns_reduction_process' p828 (dp829 g4 S'char' p830 sg6 S' A description of the process used to reduce the intensities\n into structure-factor magnitudes.' p831 ssS'_refine_ls_shift/su_max_lt' p832 (dp833 g18 S'0.0:' p834 sg4 S'numb' p835 sg6 S' 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.' p836 ssS'_computing_structure_refinement' p837 (dp838 g4 g10 sg6 g11 ssS'_journal_year' p839 (dp840 g4 g49 sg6 g50 ssS'_citation_editor_[]' p841 (dp842 g4 S'null' p843 sg6 S' 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.' p844 ssS'_valence_param_[]' p845 (dp846 g4 S'null' p847 sg6 S' 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.' p848 ssS'_exptl_crystal_density_meas_lt' p849 (dp850 g18 S'0.0:' p851 sg4 S'numb' p852 sg6 S' 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.' p853 ssS'_journal_coeditor_address' p854 (dp855 g4 g49 sg6 g50 ssS'_reflns_class_wR_factor_all' p856 (dp857 g18 S'0.0:' p858 sg4 S'numb' p859 sg6 S' 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.' p860 ssS'_exptl_crystal_density_meas_gt' p861 (dp862 g18 S'0.0:' p863 sg4 S'numb' p864 sg6 S' 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.' p865 ssS'_atom_type_scat_length_neutron' p866 (dp867 g4 S'numb' p868 sg6 S' The bound coherent scattering length in femtometres for the\n atom type at the isotopic composition used for the diffraction\n experiment.' p869 ssS'_chemical_name_common' p870 (dp871 g4 S'char' p872 sg6 S' Trivial name by which the compound is commonly known.' p873 ssS'_refln_intensity_meas' p874 (dp875 g4 S'numb' p876 sg6 S' The calculated, measured and standard uncertainty (derived from\n measurement) of the intensity, all in the same arbitrary units\n as _refln_intensity_meas.' p877 ssS'_refine_ls_extinction_method' p878 (dp879 g4 S'char' p880 sg6 S" 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." p881 ssS'_journal_date_recd_electronic' p882 (dp883 g4 g49 sg6 g50 ssS'_atom_sites_[]' p884 (dp885 g4 S'null' p886 sg6 S' 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.' p887 ssS'_diffrn_reflns_class_number' p888 (dp889 g18 S'0:' p890 sg4 S'numb' p891 sg6 S' The total number of measured intensities for each reflection\n class, excluding the systematic absences arising from\n centring translations.' p892 ssS'_publ_contact_author_phone' p893 (dp894 g4 S'char' p895 sg6 S" 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." p896 ssS'_diffrn_refln_scan_rate' p897 (dp898 g18 S'0.0:' p899 sg4 S'numb' p900 sg6 S' The rate of scanning a reflection in\n degrees per minute to measure the intensity.' p901 ssS'_publ_author_email' p902 (dp903 g4 S'char' p904 sg6 S' 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.' p905 ssS'_exptl_absorpt_correction_type' p906 (dp907 g36 (lp908 S'analytical' p909 aS'cylinder' p910 aS'empirical' p911 aS'gaussian' p912 aS'integration' p913 aS'multi-scan' p914 aS'none' p915 aS'numerical' p916 aS'psi-scan' p917 aS'refdelf' p918 aS'sphere' p919 asg4 S'char' p920 sg6 S" The absorption-correction type and method. The value 'empirical'\n should NOT be used unless more detailed information is not\n available." p921 sg211 (lp922 S'analytical from crystal shape' p923 aS'cylindrical' p924 aS'empirical from intensities' p925 aS'Gaussian from crystal shape' p926 aS'integration from crystal shape' p927 aS'symmetry-related measurements' p928 aS'no absorption correction applied' p929 aS'numerical from crystal shape' p930 aS'psi-scan corrections' p931 aS'refined from delta-F' p932 aS'spherical' p933 assS'_diffrn_orient_matrix_UB_32' p934 (dp935 g4 S'numb' p936 sg6 S' 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.' p937 ssS'_cell_reciprocal_length_a' p938 (dp939 g18 S'0.0:' p940 sg4 S'numb' p941 sg6 S' 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.' p942 ssS'_cell_reciprocal_length_c' p943 (dp944 g18 g940 sg4 g941 sg6 g942 ssS'_reflns_class_number_total' p945 (dp946 g18 S'0.0:' p947 sg4 S'numb' p948 sg6 S' 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.' p949 ssS'_diffrn_standards_number' p950 (dp951 g18 S'0:' p952 sg4 S'numb' p953 sg6 S' The number of unique standard reflections used during the\n measurement of the diffraction intensities.' p954 ssS'_refln_d_spacing' p955 (dp956 g18 S'0.0:' p957 sg4 S'numb' p958 sg6 S' 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)' p959 ssS'_citation_coordinate_linkage' p960 (dp961 g36 (lp962 S'no' p963 aS'n' aS'yes' p964 aS'y' asg4 S'char' p965 sg6 S" _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'." p966 sg211 (lp967 S'citation unrelated to current coordinates' p968 aS'abbreviation for "no"' p969 aS'citation related to current coordinates' p970 aS'abbreviation for "yes"' p971 assS'_diffrn_reflns_point_group_measured_fraction_max' p972 (dp973 g18 S'0:1.0' p974 sg4 S'numb' p975 sg6 S' 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.' p976 ssS'_publ_manuscript_creation' p977 (dp978 g4 S'char' p979 sg6 S' A description of the word-processor package and computer used to\n create the word-processed manuscript stored as\n _publ_manuscript_processed.' p980 ssS'_refln_F_squared_calc' p981 (dp982 g4 S'numb' p983 sg6 S' Calculated, measured and estimated standard uncertainty (derived\n from measurement) of the squared structure factors (in electrons\n squared for X-ray diffraction).' p984 ssS'_atom_sites_solution_secondary' p985 (dp986 g36 (lp987 S'difmap' p988 aS'vecmap' p989 aS'heavy' p990 aS'direct' p991 aS'geom' p992 aS'disper' p993 aS'isomor' p994 aS'notdet' p995 aS'dual' p996 aS'iterative' p997 aS'other' p998 asg4 S'char' p999 sg6 S" 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." p1000 sg211 (lp1001 S'difference Fourier map' p1002 aS'real-space vector search' p1003 aS'heavy-atom method' p1004 aS'structure-invariant direct methods' p1005 aS'inferred from neighbouring sites' p1006 aS'anomalous-dispersion techniques' p1007 aS'isomorphous structure methods' p1008 aS'coordinates were not determined' p1009 aS'dual-space method (Sheldrick et al., 2001)' p1010 aS' iterative algorithm, e.g. charge\n flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n (2004). Acta Cryst. A60, 134-141]' p1011 aS'a method not included elsewhere in this list' p1012 assS'_audit_contact_author_name' p1013 (dp1014 g4 S'char' p1015 sg6 S' 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).' p1016 ssS'_refln_intensity_sigma' p1017 (dp1018 g4 g876 sg6 g877 ssS'_journal_techeditor_code' p1019 (dp1020 g4 g49 sg6 g50 ssS'_publ_author_name' p1021 (dp1022 g4 S'char' p1023 sg6 S' 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.' p1024 ssS'_atom_site_U_iso_or_equiv' p1025 (dp1026 g18 S'0.0:' p1027 sg4 S'numb' p1028 sg6 S' 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.' p1029 ssS'_reflns_shell_percent_possible_obs' p1030 (dp1031 g18 S'0.0:100.0' p1032 sg4 S'numb' p1033 sg6 S" The percentage of geometrically possible reflections\n represented by reflections classified as 'observed'\n (see _reflns_observed_criterion) measured for this\n resolution shell." p1034 ssS'_journal_index_type' p1035 (dp1036 g4 S'char' p1037 sg6 S' Indexing terms supplied by the journal staff.' p1038 ssS'_chemical_temperature_decomposition' p1039 (dp1040 g18 S'0.0:' p1041 sg4 S'numb' p1042 sg6 S' The temperature in kelvins at which the solid decomposes.' p1043 ssS'_diffrn_reflns_class_av_sgI/I' p1044 (dp1045 g18 S'0.0:' p1046 sg4 S'numb' p1047 sg6 S' Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n in a reflection class.' p1048 ssS'_reflns_shell_meanI_over_uI_all' p1049 (dp1050 g4 S'numb' p1051 sg6 S' 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.' p1052 ssS'_reflns_shell_number_unique_obs' p1053 (dp1054 g18 S'0:' p1055 sg4 S'numb' p1056 sg6 S" 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." p1057 ssS'_journal_index_subterm' p1058 (dp1059 g4 g1037 sg6 g1038 ssS'_reflns_scale_[]' p1060 (dp1061 g4 S'null' p1062 sg6 S' 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.' p1063 ssS'_diffrn_refln_counts_peak' p1064 (dp1065 g4 g570 sg6 g571 ssS'_atom_sites_fract_tran_vector_1' p1066 (dp1067 g4 S'numb' p1068 sg6 S" 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 |" p1069 ssS'_atom_sites_fract_tran_vector_2' p1070 (dp1071 g4 g1068 sg6 g1069 ssS'_atom_sites_fract_tran_vector_3' p1072 (dp1073 g4 g1068 sg6 g1069 ssS'_chemical_properties_physical' p1074 (dp1075 g4 S'char' p1076 sg6 S' A free-text description of the physical properties of the\n material.' p1077 ssS'_diffrn_orient_refln_index_k' p1078 (dp1079 g4 S'numb' p1080 sg6 S' The indices of a reflection used to define the orientation\n matrix. See _diffrn_orient_matrix_.' p1081 ssS'_diffrn_orient_refln_index_h' p1082 (dp1083 g4 g1080 sg6 g1081 ssS'_chemical_identifier_inchi_version' p1084 (dp1085 g4 S'char' p1086 sg6 S' The version number of the InChI standard to which the\n associated chemical identifier string applies.' p1087 ssS'_publ_contact_author' p1088 (dp1089 g4 S'char' p1090 sg6 S' 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.' p1091 ssS'_publ_author_[]' p1092 (dp1093 g4 S'null' p1094 sg6 S' Data items in the PUBL_AUTHOR category record details of\n the authors of a manuscript submitted for publication.' p1095 ssS'_audit_conform_dict_location' p1096 (dp1097 g4 S'char' p1098 sg6 S' A file name or uniform resource locator (URL) for the\n dictionary to which the current data block conforms.' p1099 ssS'_diffrn_refln_angle_chi' p1100 (dp1101 g4 g432 sg6 g433 ssS'_publ_section_abstract' p1102 (dp1103 g4 g24 sg6 g25 ssS'_refine_ls_R_factor_all' p1104 (dp1105 g18 S'0.0:' p1106 sg4 S'numb' p1107 sg6 S' 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' p1108 ssS'_refine_ls_R_factor_gt' p1109 (dp1110 g18 S'0.0:' p1111 sg4 S'numb' p1112 sg6 S' 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' p1113 ssS'_refine_ls_wR_factor_all' p1114 (dp1115 g18 S'0.0:' p1116 sg4 S'numb' p1117 sg6 S' 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' p1118 ssS'_atom_site_site_symmetry_multiplicity' p1119 (dp1120 g18 S'1:192' p1121 sg4 S'numb' p1122 sg6 S' 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.' p1123 ssS'_reflns_shell_Rmerge_F_gt' p1124 (dp1125 g18 S'0.0:' p1126 sg4 S'numb' p1127 sg6 S' 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~ - | )\n Rmerge(F) = --------------------------------\n sum~i~ ( sum~j~ )\n\n F~j~ = the amplitude of the jth observation of reflection i\n = 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.' p1128 ssS'_diffrn_reflns_transf_matrix_22' p1129 (dp1130 g4 g32 sg6 g33 ssS'_diffrn_reflns_transf_matrix_23' p1131 (dp1132 g4 g32 sg6 g33 ssS'_diffrn_reflns_transf_matrix_21' p1133 (dp1134 g4 g32 sg6 g33 ssS'_refln_observed_status' p1135 (dp1136 g36 (lp1137 S'o' aS'<' aS'-' aS'x' aS'h' aS'l' asg4 S'char' p1138 sg6 S' Classification of a reflection indicating its status with\n respect to inclusion in the refinement and the calculation\n of R factors.' p1139 sg211 (lp1140 S' satisfies _refine_ls_d_res_high\n satisfies _refine_ls_d_res_low\n observed by _reflns_observed_criterion' p1141 aS' satisfies _refine_ls_d_res_high\n satisfies _refine_ls_d_res_low\n unobserved by _reflns_observed_criterion' p1142 aS'systematically absent reflection' p1143 aS'unreliable measurement -- not used' p1144 aS'does not satisfy _refine_ls_d_res_high' p1145 aS'does not satisfy _refine_ls_d_res_low' p1146 assS'_publ_section_discussion' p1147 (dp1148 g4 g24 sg6 g25 ssS'_diffrn_radiation_polarisn_ratio' p1149 (dp1150 g18 S'0.0:' p1151 sg4 S'numb' p1152 sg6 S' 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).' p1153 ssS'_atom_sites_Cartn_tran_vector_1' p1154 (dp1155 g4 S'numb' p1156 sg6 S" 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 |" p1157 ssS'_atom_sites_Cartn_tran_vector_2' p1158 (dp1159 g4 g1156 sg6 g1157 ssS'_atom_sites_Cartn_tran_vector_3' p1160 (dp1161 g4 g1156 sg6 g1157 ssS'_refine_ls_R_Fsqd_factor' p1162 (dp1163 g18 S'0.0:' p1164 sg4 S'numb' p1165 sg6 S' 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' p1166 ssS'_refine_ls_number_restraints' p1167 (dp1168 g18 S'0:' p1169 sg4 S'numb' p1170 sg6 S' 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.' p1171 ssS'_refine_ls_restrained_S_gt' p1172 (dp1173 g18 S'0.0:' p1174 sg4 S'numb' p1175 sg6 S" 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" p1176 ssS'_atom_site_aniso_U_11' p1177 (dp1178 g4 S'numb' p1179 sg6 S' 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.' p1180 ssS'_atom_site_aniso_U_12' p1181 (dp1182 g4 g1179 sg6 g1180 ssS'_diffrn_measurement_details' p1183 (dp1184 g4 S'char' p1185 sg6 S' A description of special aspects of the intensity measurement.' p1186 ssS'_diffrn_measured_fraction_theta_max' p1187 (dp1188 g18 S'0:1.0' p1189 sg4 S'numb' p1190 sg6 S' Fraction of unique (symmetry-independent) reflections measured\n out to _diffrn_reflns_theta_max.' p1191 ssS'_geom_bond_publ_flag' p1192 (dp1193 g36 (lp1194 S'no' p1195 aS'n' aS'yes' p1196 aS'y' asg4 S'char' p1197 sg6 S' 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.' p1198 sg211 (lp1199 S'do not include bond in special list' p1200 aS'abbreviation for "no"' p1201 aS'do include bond in special list' p1202 aS'abbreviation for "yes"' p1203 assS'_refine_ls_number_parameters' p1204 (dp1205 g18 S'0:' p1206 sg4 S'numb' p1207 sg6 S' 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.' p1208 ssS'_valence_param_details' p1209 (dp1210 g4 S'char' p1211 sg6 S' Details of or comments on the bond-valence parameters.' p1212 ssS'_reflns_class_[]' p1213 (dp1214 g4 S'null' p1215 sg6 S' Data items in the REFLNS_CLASS category record details, for\n each reflection class, about the reflections used to determine\n the structural parameters.' p1216 ssS'_geom_hbond_distance_DA' p1217 (dp1218 g18 S'0.0:' p1219 sg4 S'numb' p1220 sg6 S' 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.' p1221 ssS'_diffrn_measurement_device' p1222 (dp1223 g4 S'char' p1224 sg6 S' The general class of goniometer or device used to support\n and orient the specimen.' p1225 ssS'_geom_angle_atom_site_label_2' p1226 (dp1227 g4 S'char' p1228 sg6 S' 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.' p1229 ssS'_geom_angle_atom_site_label_3' p1230 (dp1231 g4 g1228 sg6 g1229 ssS'_geom_angle_atom_site_label_1' p1232 (dp1233 g4 g1228 sg6 g1229 ssS'_diffrn_radiation_wavelength_determination' p1234 (dp1235 g36 (lp1236 S'fundamental' p1237 aS'estimated' p1238 aS'refined' p1239 asg4 S'char' p1240 sg6 S' The method of determination of incident wavelength. ' p1241 sg211 (lp1242 S' Wavelength that is a\n fundamental property of matter\n e.g. MoK\\alpha.' p1243 aS' Estimated from secondary information\n e.g. monochromator angle or time\n of flight.' p1244 aS' Based on refinement using a standard\n material with known cell parameters.' p1245 assS'_publ_requested_journal' p1246 (dp1247 g4 S'char' p1248 sg6 S' The name of the journal to which the manuscript is being\n submitted.' p1249 ssS'_chemical_conn_atom_[]' p1250 (dp1251 g4 S'null' p1252 sg6 S' 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.' p1253 ssS'_diffrn_refln_wavelength' p1254 (dp1255 g18 S'0.0:' p1256 sg4 S'numb' p1257 sg6 S' 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.' p1258 ssS'_reflns_scale_group_code' p1259 (dp1260 g4 S'char' p1261 sg6 S' 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.' p1262 ssS'_symmetry_space_group_name_H-M' p1263 (dp1264 g4 S'char' p1265 sg6 S' 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' p1266 ssS'_citation_country' p1267 (dp1268 g4 S'char' p1269 sg6 S' The country of publication; relevant for books and book\n chapters.' p1270 ssS'_publ_author_address' p1271 (dp1272 g4 S'char' p1273 sg6 S' The address of a publication author. If there is more than one\n author, this will be looped with _publ_author_name.' p1274 ssS'_diffrn_source_current' p1275 (dp1276 g18 S'0.0:' p1277 sg4 S'numb' p1278 sg6 S' The current in milliamperes at which the radiation source was\n operated.' p1279 ssS'_journal_techeditor_phone' p1280 (dp1281 g4 g49 sg6 g50 ssS'_audit_author_name' p1282 (dp1283 g4 S'char' p1284 sg6 S' 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).' p1285 ssS'_computing_molecular_graphics' p1286 (dp1287 g4 g10 sg6 g11 ssS'_publ_requested_coeditor_name' p1288 (dp1289 g4 S'char' p1290 sg6 S' The name of the co-editor whom the authors would like to\n handle the submitted manuscript.' p1291 ssS'_exptl_[]' p1292 (dp1293 g4 S'null' p1294 sg6 S' 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.' p1295 ssS'_cell_measurement_wavelength' p1296 (dp1297 g18 S'0.0:' p1298 sg4 S'numb' p1299 sg6 S' 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.' p1300 ssS'_diffrn_reflns_limit_l_max' p1301 (dp1302 g4 S'numb' p1303 sg6 S' The limits on the Miller indices of the intensities specified\n by _diffrn_refln_index_h, *_k, *_l.' p1304 ssS'_reflns_Friedel_coverage' p1305 (dp1306 g18 S'0.0:1.0' p1307 sg4 S'numb' p1308 sg6 S" 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." p1309 ssS'_diffrn_reflns_limit_h_max' p1310 (dp1311 g4 g1303 sg6 g1304 ssS'_diffrn_radiation_inhomogeneity' p1312 (dp1313 g18 S'0.0:' p1314 sg4 S'numb' p1315 sg6 S' Half-width in millimetres of the incident beam in the\n direction perpendicular to the diffraction plane.' p1316 ssS'_diffrn_standards_scale_sigma' p1317 (dp1318 g18 S'0.0:' p1319 sg4 S'numb' p1320 sg6 S' The standard uncertainty (e.s.d.) of the individual mean\n standard scales applied to the intensity data.' p1321 ssS'_geom_torsion' p1322 (dp1323 g4 S'numb' p1324 sg6 S' 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.' p1325 ssS'_citation_database_id_Medline' p1326 (dp1327 g18 S'1:' p1328 sg4 S'numb' p1329 sg6 S' Accession number used by Medline to categorize a specific\n bibliographic entry.' p1330 ssS'_diffrn_refln_counts_total' p1331 (dp1332 g4 g570 sg6 g571 ssS'_citation_page_last' p1333 (dp1334 g4 S'char' p1335 sg6 S' The first and last pages of the citation; relevant for\n journal articles, books and book chapters.' p1336 ssS'_diffrn_crystal_treatment' p1337 (dp1338 g4 S'char' p1339 sg6 S' Remarks about how the crystal was treated prior to the intensity\n measurements. Particularly relevant when intensities were\n measured at low temperature.' p1340 ssS'_chemical_name_mineral' p1341 (dp1342 g4 S'char' p1343 sg6 S' Mineral name accepted by the International Mineralogical\n Association. Use only for natural minerals. See also\n _chemical_compound_source.' p1344 ssS'_diffrn_reflns_class_description' p1345 (dp1346 g4 S'char' p1347 sg6 S' Description of each reflection class.' p1348 ssS'_diffrn_radiation_collimation' p1349 (dp1350 g4 S'char' p1351 sg6 S' The collimation or focusing applied to the radiation.' p1352 ssS'_publ_body_contents' p1353 (dp1354 g4 S'char' p1355 sg6 S' A text section of a paper.' p1356 ssS'_diffrn_measurement_device_type' p1357 (dp1358 g4 S'char' p1359 sg6 S' The make, model or name of the measurement device\n (goniometer) used.' p1360 ssS'_chemical_formula_analytical' p1361 (dp1362 g4 S'char' p1363 sg6 S" 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)." p1364 ssS'_citation_database_id_CSD' p1365 (dp1366 g4 S'char' p1367 sg6 S" Identifier ('refcode') of the database record in the Cambridge\n Structural Database that contains details of the cited structure." p1368 ssS'_symmetry_cell_setting' p1369 (dp1370 g36 (lp1371 S'triclinic' p1372 aS'monoclinic' p1373 aS'orthorhombic' p1374 aS'tetragonal' p1375 aS'rhombohedral' p1376 aS'trigonal' p1377 aS'hexagonal' p1378 aS'cubic' p1379 asg4 S'char' p1380 sg6 S' The cell settings for this space-group symmetry.' p1381 ssS'_diffrn_standard_refln_index_h' p1382 (dp1383 g4 S'numb' p1384 sg6 S' Miller indices of standard reflections used in the diffraction\n measurement process.' p1385 ssS'_journal_coden_Cambridge' p1386 (dp1387 g4 g49 sg6 g50 ssS'_refine_ls_extinction_expression' p1388 (dp1389 g4 S'char' p1390 sg6 S' 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.' p1391 ssS'_diffrn_standard_refln_index_l' p1392 (dp1393 g4 g1384 sg6 g1385 ssS'_refine_ls_R_I_factor' p1394 (dp1395 g18 S'0.0:' p1396 sg4 S'numb' p1397 sg6 S' 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' p1398 ssS'_journal_coeditor_email' p1399 (dp1400 g4 g49 sg6 g50 ssS'_geom_bond_valence' p1401 (dp1402 g4 S'numb' p1403 sg6 S' The bond valence calculated from _geom_bond_distance.' p1404 ssS'_chemical_compound_source' p1405 (dp1406 g4 S'char' p1407 sg6 S' 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.' p1408 ssS'_refln_index_l' p1409 (dp1410 g4 S'numb' p1411 sg6 S' 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.' p1412 ssS'_geom_angle' p1413 (dp1414 g4 S'numb' p1415 sg6 S' 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.' p1416 ssS'_refln_index_k' p1417 (dp1418 g4 g1411 sg6 g1412 ssS'_refln_index_h' p1419 (dp1420 g4 g1411 sg6 g1412 ssS'_refine_ls_F_calc_precision' p1421 (dp1422 g18 S'0.0:' p1423 sg4 S'numb' p1424 sg6 S' 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.' p1425 ssS'_diffrn_attenuator_scale' p1426 (dp1427 g18 S'1.0:' p1428 sg4 S'numb' p1429 sg6 S' 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.' p1430 ssS'_exptl_crystal_density_meas' p1431 (dp1432 g18 S'0.0:' p1433 sg4 S'numb' p1434 sg6 S' Density values measured using standard chemical and physical\n methods. The units are megagrams per cubic metre (grams per\n cubic centimetre).' p1435 ssS'_space_group_IT_number' p1436 (dp1437 g18 S'1:230' p1438 sg4 S'numb' p1439 sg6 S' 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.' p1440 ssS'_journal_date_printers_first' p1441 (dp1442 g4 g49 sg6 g50 ssS'_chemical_melting_point_gt' p1443 (dp1444 g18 S'0.0:' p1445 sg4 S'numb' p1446 sg6 S' 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.' p1447 ssS'_publ_section_synopsis' p1448 (dp1449 g4 g24 sg6 g25 ssS'_space_group_id' p1450 (dp1451 g4 S'char' p1452 sg6 S' This is an identifier needed if _space_group_ items are looped.' p1453 ssS'_cell_angle_alpha' p1454 (dp1455 g18 S'0.0:180.0' p1456 sg4 S'numb' p1457 sg6 S' 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_.' p1458 ssS'_exptl_transmission_factor_min' p1459 (dp1460 g18 S'0.0:1.0' p1461 sg4 S'numb' p1462 sg6 S' 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.' p1463 ssS'_diffrn_radiation_[]' p1464 (dp1465 g4 S'null' p1466 sg6 S' 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.' p1467 ssS'_chemical_temperature_sublimation_lt' p1468 (dp1469 g18 S'0.0:' p1470 sg4 S'numb' p1471 sg6 S' 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.' p1472 ssS'_cell_reciprocal_length_b' p1473 (dp1474 g18 g940 sg4 g941 sg6 g942 ssS'_publ_section_title_footnote' p1475 (dp1476 g4 g24 sg6 g25 ssS'_exptl_crystal_size_length' p1477 (dp1478 g18 g159 sg4 g160 sg6 g161 ssS'_cell_angle_gamma' p1479 (dp1480 g18 g1456 sg4 g1457 sg6 g1458 ssS'_atom_type_oxidation_number' p1481 (dp1482 g18 S'-8:8' p1483 sg4 S'numb' p1484 sg6 S' Formal oxidation state of this atom type in the structure.' p1485 ssS'_diffrn_reflns_class_[]' p1486 (dp1487 g4 S'null' p1488 sg6 S' Data items in the DIFFRN_REFLNS_CLASS category record details\n about the classes of reflections measured in the diffraction\n experiment.' p1489 ssS'_publ_body_title' p1490 (dp1491 g4 S'char' p1492 sg6 S' Title of the associated section of text.' p1493 ssS'_computing_data_reduction' p1494 (dp1495 g4 g10 sg6 g11 ssS'_reflns_shell_number_unique_gt' p1496 (dp1497 g18 S'0:' p1498 sg4 S'numb' p1499 sg6 S' 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.' p1500 ssS'_exptl_special_details' p1501 (dp1502 g4 S'char' p1503 sg6 S' Any special information about the experimental work prior to the\n intensity measurements. See also _exptl_crystal_preparation.' p1504 ssS'_diffrn_orient_refln_angle_chi' p1505 (dp1506 g4 g5 sg6 g7 ssS'_diffrn_radiation_wavelength_[]' p1507 (dp1508 g4 S'null' p1509 sg6 S' 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.' p1510 ssS'_refine_special_details' p1511 (dp1512 g4 S'char' p1513 sg6 S' Description of special aspects of the refinement process.' p1514 ssS'_exptl_crystal_face_diffr_psi' p1515 (dp1516 g4 g747 sg6 g748 ssS'_reflns_class_R_Fsqd_factor' p1517 (dp1518 g18 S'0.0:' p1519 sg4 S'numb' p1520 sg6 S' 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.' p1521 ssS'_cell_measurement_temperature' p1522 (dp1523 g18 S'0.0:' p1524 sg4 S'numb' p1525 sg6 S' The temperature in kelvins at which the unit-cell parameters\n were measured (not the temperature of synthesis).' p1526 ssS'_diffrn_refln_[]' p1527 (dp1528 g4 S'null' p1529 sg6 S' 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.)' p1530 ssS'_journal_issue' p1531 (dp1532 g4 g49 sg6 g50 ssS'_atom_site_Cartn_x' p1533 (dp1534 g4 S'numb' p1535 sg6 S' 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.' p1536 ssS'_publ_manuscript_incl_extra_defn' p1537 (dp1538 g36 (lp1539 S'no' p1540 aS'n' aS'yes' p1541 aS'y' asg4 S'char' p1542 sg6 S' Flags whether the corresponding data item marked for inclusion\n in a journal request list is a standard CIF definition or not.' p1543 sg211 (lp1544 S'not a standard CIF data name' p1545 aS'abbreviation for "no"' p1546 aS'a standard CIF data name' p1547 aS'abbreviation for "yes"' p1548 assS'_atom_site_Cartn_z' p1549 (dp1550 g4 g1535 sg6 g1536 ssS'_reflns_shell_Rmerge_F_all' p1551 (dp1552 g18 S'0.0:' p1553 sg4 S'numb' p1554 sg6 S' The value of Rmerge(F) for all reflections in a given shell.\n\n sum~i~ ( sum~j~ | F~j~ - | )\n Rmerge(F) = --------------------------------\n sum~i~ ( sum~j~ )\n\n F~j~ = the amplitude of the jth observation of reflection i\n = 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.' p1555 ssS'_reflns_shell_percent_possible_all' p1556 (dp1557 g18 S'0.0:100.0' p1558 sg4 S'numb' p1559 sg6 S' The percentage of geometrically possible reflections\n represented by all reflections measured for this\n resolution shell.' p1560 ssS'_atom_site_aniso_B_22' p1561 (dp1562 g4 g505 sg6 g506 ssS'_atom_site_aniso_B_23' p1563 (dp1564 g4 g505 sg6 g506 ssS'_reflns_class_description' p1565 (dp1566 g4 S'char' p1567 sg6 S' Description of each reflection class.' p1568 ssS'_diffrn_refln_attenuator_code' p1569 (dp1570 g4 S'char' p1571 sg6 S' The code identifying the attenuator setting for this reflection.\n This code must match one of the _diffrn_attenuator_code values.' p1572 ssS'_exptl_crystal_size_max' p1573 (dp1574 g18 g159 sg4 g160 sg6 g161 ssS'_exptl_crystal_recrystallization_method' p1575 (dp1576 g4 S'char' p1577 sg6 S' 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.' p1578 ssS'_exptl_crystal_size_rad' p1579 (dp1580 g18 g159 sg4 g160 sg6 g161 ssS'_diffrn_refln_intensity_net' p1581 (dp1582 g18 S'0:' p1583 sg4 S'numb' p1584 sg6 S' Net intensity calculated from the diffraction counts after\n the attenuator and standard scales have been applied.' p1585 ssS'_geom_bond_distance' p1586 (dp1587 g18 S'0.0:' p1588 sg4 S'numb' p1589 sg6 S' The intramolecular bond distance in angstroms.' p1590 ssS'_atom_sites_fract_tran_matrix_11' p1591 (dp1592 g4 g287 sg6 g288 ssS'_diffrn_reflns_Laue_measured_fraction_max' p1593 (dp1594 g18 S'0:1.0' p1595 sg4 S'numb' p1596 sg6 S' 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.' p1597 ssS'_reflns_number_observed' p1598 (dp1599 g18 S'0:' p1600 sg4 S'numb' p1601 sg6 S" 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." p1602 ssS'_refine_ls_class_d_res_low' p1603 (dp1604 g18 S'0.0:' p1605 sg4 S'numb' p1606 sg6 S' 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.' p1607 ssS'_atom_site_label_component_0' p1608 (dp1609 g4 S'char' p1610 sg6 S' 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.' p1611 ssS'_citation_book_publisher' p1612 (dp1613 g4 S'char' p1614 sg6 S' The name of the publisher of the citation; relevant\n for books or book chapters.' p1615 ssS'_atom_site_label_component_2' p1616 (dp1617 g4 g1610 sg6 g1611 ssS'_diffrn_reflns_class_d_res_low' p1618 (dp1619 g18 S'0.0:' p1620 sg4 S'numb' p1621 sg6 S' 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.' p1622 ssS'_reflns_shell_Rmerge_I_gt' p1623 (dp1624 g18 S'0.0:' p1625 sg4 S'numb' p1626 sg6 S' 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~ - | )\n Rmerge(I) = --------------------------------\n sum~i~ ( sum~j~ )\n\n I~j~ = the intensity of the jth observation of reflection i\n = 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.' p1627 ssS'_atom_site_label_component_5' p1628 (dp1629 g4 g1610 sg6 g1611 ssS'_atom_site_label_component_6' p1630 (dp1631 g4 g1610 sg6 g1611 ssS'_diffrn_reflns_resolution_max' p1632 (dp1633 g18 S'0.0:' p1634 sg4 S'numb' p1635 sg6 S' 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' p1636 ssS'_diffrn_source_power' p1637 (dp1638 g18 S'0.0:' p1639 sg4 S'numb' p1640 sg6 S' The power in kilowatts at which the radiation source was\n operated.' p1641 ssS'_diffrn_reflns_transf_matrix_13' p1642 (dp1643 g4 g32 sg6 g33 ssS'_diffrn_refln_wavelength_id' p1644 (dp1645 g4 S'char' p1646 sg6 S' Code identifying the wavelength in the _diffrn_radiation_ list.' p1647 ssS'_atom_type_scat_Cromer_Mann_c' p1648 (dp1649 g4 g104 sg6 g105 ssS'_symmetry_Int_Tables_number' p1650 (dp1651 g18 S'1:230' p1652 sg4 S'numb' p1653 sg6 S' Space-group number from International Tables for Crystallography\n Vol. A (2002).' p1654 ssS'_exptl_crystal_pressure_history' p1655 (dp1656 g4 S'char' p1657 sg6 S' Relevant details concerning the pressure history of the\n sample.' p1658 ssS'_citation_title' p1659 (dp1660 g4 S'char' p1661 sg6 S' The title of the citation; relevant for journal articles, books\n and book chapters.' p1662 ssS'_refine_ls_d_res_high' p1663 (dp1664 g18 S'0.0:' p1665 sg4 S'numb' p1666 sg6 S' The smallest value in angstroms of the interplanar spacings\n of the reflections used in the refinement. This is called\n the highest resolution.' p1667 ssS'_atom_type_scat_versus_stol_list' p1668 (dp1669 g4 S'char' p1670 sg6 S' 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.' p1671 ssS'_chemical_name_structure_type' p1672 (dp1673 g4 S'char' p1674 sg6 S' Commonly used structure-type name. Usually only applied to\n minerals or inorganic compounds.' p1675 ssS'_chemical_identifier_inchi' p1676 (dp1677 g4 S'char' p1678 sg6 S' 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/' p1679 ssS'_cell_measurement_pressure' p1680 (dp1681 g18 S'0.0:' p1682 sg4 S'numb' p1683 sg6 S' The pressure in kilopascals at which the unit-cell parameters\n were measured (not the pressure at which the sample was\n synthesized).' p1684 ssS'_computing_[]' p1685 (dp1686 g4 S'null' p1687 sg6 S' Data items in the COMPUTING category record details about the\n computer programs used in the crystal structure analysis.' p1688 ssS'_diffrn_source_[]' p1689 (dp1690 g4 S'null' p1691 sg6 S' Data items in the DIFFRN_SOURCE category record details of\n the source of radiation used in the diffraction experiment.' p1692 ssS'_diffrn_radiation_wavelength_id' p1693 (dp1694 g4 S'char' p1695 sg6 S' 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.' p1696 ssS'_chemical_conn_atom_NCA' p1697 (dp1698 g18 S'0:' p1699 sg4 S'numb' p1700 sg6 S' The number of connected atoms excluding terminal hydrogen atoms.' p1701 ssS'_citation_author_[]' p1702 (dp1703 g4 S'null' p1704 sg6 S' Data items in the CITATION_AUTHOR category record details\n about the authors associated with the citations in the\n _citation_ list.' p1705 ssS'_chemical_conn_atom_type_symbol' p1706 (dp1707 g4 S'char' p1708 sg6 S' 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.' p1709 ssS'_geom_bond_multiplicity' p1710 (dp1711 g18 S'0:' p1712 sg4 S'numb' p1713 sg6 S' 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.' p1714 ssS'_citation_abstract' p1715 (dp1716 g4 S'char' p1717 sg6 S' 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.' p1718 ssS'_publ_contact_author_name' p1719 (dp1720 g4 S'char' p1721 sg6 S' The name of the author submitting the manuscript and\n data block. This is the person contacted by the journal\n editorial staff.' p1722 ssS'_diffrn_ambient_pressure_lt' p1723 (dp1724 g18 S'0.0:' p1725 sg4 S'numb' p1726 sg6 S' 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.' p1727 ssS'_reflns_class_number_gt' p1728 (dp1729 g18 S'0.0:' p1730 sg4 S'numb' p1731 sg6 S' 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.' p1732 ssS'_geom_contact_site_symmetry_1' p1733 (dp1734 g4 S'char' p1735 sg6 S" 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." p1736 ssS'_geom_contact_site_symmetry_2' p1737 (dp1738 g4 g1735 sg6 g1736 ssS'_valence_param_atom_2' p1739 (dp1740 g4 S'char' p1741 sg6 S' The element symbol of the second atom forming the bond whose\n bond-valence parameters are given in this category.' p1742 ssS'_journal_coeditor_notes' p1743 (dp1744 g4 g49 sg6 g50 ssS'_diffrn_reflns_class_av_R_eq' p1745 (dp1746 g18 S'0.0:' p1747 sg4 S'numb' p1748 sg6 S' 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.' p1749 ssS'_refln_phase_calc' p1750 (dp1751 g4 S'numb' p1752 sg6 S' The calculated structure-factor phase in degrees.' p1753 ssS'_atom_site_aniso_B_11' p1754 (dp1755 g4 g505 sg6 g506 ssS'_journal_index_[]' p1756 (dp1757 g4 S'null' p1758 sg6 S' 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.' p1759 ssS'_exptl_crystal_density_meas_temp' p1760 (dp1761 g18 S'0.0:' p1762 sg4 S'numb' p1763 sg6 S' Temperature in kelvins at which _exptl_crystal_density_meas\n was determined.' p1764 ssS'_refine_ls_goodness_of_fit_obs' p1765 (dp1766 g18 S'0.0:' p1767 sg4 S'numb' p1768 sg6 S' 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' p1769 ssS'_reflns_[]' p1770 (dp1771 g4 S'null' p1772 sg6 S' 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.' p1773 ssS'_diffrn_measurement_specimen_support' p1774 (dp1775 g4 S'char' p1776 sg6 S' The physical device used to support the crystal during data\n collection.' p1777 ssS'_citation_language' p1778 (dp1779 g4 S'char' p1780 sg6 S' Language in which the cited article is written.' p1781 ssS'_chemical_formula_sum' p1782 (dp1783 g4 S'char' p1784 sg6 S' 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.' p1785 ssS'_refine_ls_F_calc_formula' p1786 (dp1787 g4 S'char' p1788 sg6 S' Analytical expression used to calculate the structure factors. ' p1789 ssS'_refln_F_calc' p1790 (dp1791 g4 S'numb' p1792 sg6 S' The calculated, measured and standard uncertainty (derived from\n measurement) of the structure factors (in electrons for\n X-ray diffraction).' p1793 ssS'_reflns_limit_l_max' p1794 (dp1795 g4 g324 sg6 g325 ssS'_exptl_crystal_[]' p1796 (dp1797 g4 S'null' p1798 sg6 S' 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.' p1799 ssS'_refine_ls_class_R_factor_gt' p1800 (dp1801 g18 g713 sg4 g714 sg6 g715 ssS'_exptl_crystal_size_mid' p1802 (dp1803 g18 g159 sg4 g160 sg6 g161 ssS'_reflns_shell_meanI_over_sigI_all' p1804 (dp1805 g4 S'numb' p1806 sg6 S' 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.' p1807 ssS'_refine_ls_wR_factor_obs' p1808 (dp1809 g18 S'0.0:' p1810 sg4 S'numb' p1811 sg6 S" 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" p1812 ssS'_atom_type_symbol' p1813 (dp1814 g4 S'char' p1815 sg6 S' 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.' p1816 ssS'_journal_date_printers_final' p1817 (dp1818 g4 g49 sg6 g50 ssS'_diffrn_standard_refln_code' p1819 (dp1820 g4 S'char' p1821 sg6 S' 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.' p1822 ssS'_publ_section_exptl_solution' p1823 (dp1824 g4 g24 sg6 g25 ssS'_diffrn_refln_elapsed_time' p1825 (dp1826 g18 S'0.0:' p1827 sg4 S'numb' p1828 sg6 S' Elapsed time in minutes from the start of the diffraction\n experiment to the measurement of this intensity.' p1829 ssS'_reflns_shell_number_measured_obs' p1830 (dp1831 g18 S'0.0:' p1832 sg4 S'numb' p1833 sg6 S" The number of reflections classified as 'observed'\n (see _reflns_observed_criterion) measured for this\n resolution shell." p1834 ssS'_exptl_crystal_face_[]' p1835 (dp1836 g4 S'null' p1837 sg6 S' Data items in the EXPTL_CRYSTAL_FACE category record details\n of the crystal faces.' p1838 ssS'_atom_site_attached_hydrogens' p1839 (dp1840 g18 S'0:8' p1841 sg4 S'numb' p1842 sg6 S' 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.' p1843 ssS'_exptl_absorpt_coefficient_mu' p1844 (dp1845 g18 S'0.0:' p1846 sg4 S'numb' p1847 sg6 S' The absorption coefficient mu in reciprocal millimetres\n calculated from the atomic content of the cell, the density and\n the radiation wavelength.' p1848 ssS'_atom_site_aniso_type_symbol' p1849 (dp1850 g4 S'char' p1851 sg6 S' 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.' p1852 ssS'_citation_journal_volume' p1853 (dp1854 g4 S'char' p1855 sg6 S' Volume number of the journal cited; relevant for journal\n articles.' p1856 ssS'_diffrn_reflns_theta_full' p1857 (dp1858 g18 S'0.0:90.0' p1859 sg4 S'numb' p1860 sg6 S' 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.' p1861 ssS'_refln_F_sigma' p1862 (dp1863 g4 g1792 sg6 g1793 ssS'_diffrn_refln_scan_time_backgd' p1864 (dp1865 g18 S'0.0:' p1866 sg4 S'numb' p1867 sg6 S' The time spent measuring each background in seconds.' p1868 ssS'_refine_ls_shift/su_mean_lt' p1869 (dp1870 g18 S'0.0:' p1871 sg4 S'numb' p1872 sg6 S' 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.' p1873 ssS'_chemical_conn_bond_type' p1874 (dp1875 g36 (lp1876 S'sing' p1877 aS'doub' p1878 aS'trip' p1879 aS'quad' p1880 aS'arom' p1881 aS'poly' p1882 aS'delo' p1883 aS'pi' p1884 asg4 S'char' p1885 sg6 S' The chemical bond type associated with the connection between\n the two sites _chemical_conn_bond_atom_1 and *_2.' p1886 sg211 (lp1887 S'single bond' p1888 aS'double bond' p1889 aS'triple bond' p1890 aS'quadruple bond' p1891 aS'aromatic bond' p1892 aS'polymeric bond' p1893 aS'delocalized double bond' p1894 aS'pi bond' p1895 assS'_diffrn_orient_matrix_UB_31' p1896 (dp1897 g4 g936 sg6 g937 ssS'_diffrn_orient_matrix_UB_33' p1898 (dp1899 g4 g936 sg6 g937 ssS'_reflns_class_d_res_high' p1900 (dp1901 g18 S'0.0:' p1902 sg4 S'numb' p1903 sg6 S' For each reflection class, the highest resolution in angstroms\n for the reflections used in the refinement. This is the smallest\n d value.' p1904 ssS'_exptl_crystal_colour_modifier' p1905 (dp1906 g36 (lp1907 S'light' p1908 aS'dark' p1909 aS'whitish' p1910 aS'blackish' p1911 aS'grayish' p1912 aS'brownish' p1913 aS'reddish' p1914 aS'pinkish' p1915 aS'orangish' p1916 aS'yellowish' p1917 aS'greenish' p1918 aS'bluish' p1919 asg4 S'char' p1920 sg6 S" 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'." p1921 ssS'_symmetry_equiv_pos_as_xyz' p1922 (dp1923 g4 S'char' p1924 sg6 S" 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." p1925 ssS'_atom_type_scat_dispersion_imag' p1926 (dp1927 g4 S'numb' p1928 sg6 S" 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." p1929 ssS'_geom_angle_[]' p1930 (dp1931 g4 S'null' p1932 sg6 S' Data items in the GEOM_ANGLE category record details about the\n bond angles as calculated from the ATOM,\n CELL and SYMMETRY data.' p1933 ssS'_diffrn_reflns_class_av_uI/I' p1934 (dp1935 g18 S'0.0:' p1936 sg4 S'numb' p1937 sg6 S' Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n in a reflection class.' p1938 ssS'_citation_id' p1939 (dp1940 g4 S'char' p1941 sg6 S" 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." p1942 ssS'_valence_param_atom_1_valence' p1943 (dp1944 g4 S'numb' p1945 sg6 S' The valence (formal charge) of the first atom whose\n bond-valence parameters are given in this category.' p1946 ssS'_atom_type_scat_dispersion_source' p1947 (dp1948 g4 S'char' p1949 sg6 S' Reference to source of real and imaginary dispersion\n corrections for scattering factors used for this atom type.' p1950 ssS'_atom_site_[]' p1951 (dp1952 g4 S'null' p1953 sg6 S' 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.' p1954 ssS'_cell_volume' p1955 (dp1956 g18 S'0.0:' p1957 sg4 S'numb' p1958 sg6 S' 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' p1959 ssS'_atom_site_Cartn_y' p1960 (dp1961 g4 g1535 sg6 g1536 ssS'_chemical_formula_moiety' p1962 (dp1963 g4 S'char' p1964 sg6 S" 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." p1965 ssS'_diffrn_refln_crystal_id' p1966 (dp1967 g4 S'char' p1968 sg6 S' Code identifying each crystal if multiple crystals are used. Is\n used to link with _exptl_crystal_id in the _exptl_crystal_ list.' p1969 ssS'_refine_ls_abs_structure_details' p1970 (dp1971 g4 S'char' p1972 sg6 S' The nature of the absolute structure and how it was determined.' p1973 ssS'_atom_site_chemical_conn_number' p1974 (dp1975 g18 S'1:' p1976 sg4 S'numb' p1977 sg6 S' This number links an atom site to the chemical connectivity list.\n It must match a number specified by _chemical_conn_atom_number.' p1978 ssS'_database_code_depnum_ccdc_journal' p1979 (dp1980 g4 S'char' p1981 sg6 S' Deposition numbers assigned by various journals to files\n containing structural information archived by the Cambridge\n Crystallographic Data Centre (CCDC).' p1982 ssS'_publ_contact_author_address' p1983 (dp1984 g4 S'char' p1985 sg6 S' The address of the author submitting the manuscript and\n data block. This is the person contacted by the journal\n editorial staff.' p1986 ssS'_exptl_crystal_density_diffrn' p1987 (dp1988 g18 S'0.0:' p1989 sg4 S'numb' p1990 sg6 S' Density values calculated from the crystal cell and contents. The\n units are megagrams per cubic metre (grams per cubic centimetre).' p1991 ssS'_refln_A_calc' p1992 (dp1993 g4 S'numb' p1994 sg6 S' The calculated and measured structure-factor component A\n (in electrons for X-ray diffraction).\n\n A =|F|cos(phase)' p1995 ssS'_exptl_crystal_face_perp_dist' p1996 (dp1997 g18 S'0.0:' p1998 sg4 S'numb' p1999 sg6 S' The perpendicular distance in millimetres from the face to the\n centre of rotation of the crystal.' p2000 ssS'_citation_[]' p2001 (dp2002 g4 S'null' p2003 sg6 S' Data items in the CITATION category record details about the\n literature cited as being relevant to the contents of the data\n block.' p2004 ssS'_geom_angle_site_symmetry_2' p2005 (dp2006 g4 S'char' p2007 sg6 S" 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." p2008 ssS'_reflns_shell_meanI_over_sigI_gt' p2009 (dp2010 g4 S'numb' p2011 sg6 S' 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.' p2012 ssS'_geom_angle_site_symmetry_1' p2013 (dp2014 g4 g2007 sg6 g2008 ssS'_publ_author_id_iucr' p2015 (dp2016 g4 S'char' p2017 sg6 S' 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).' p2018 ssS'_journal_[]' p2019 (dp2020 g4 S'null' p2021 sg6 S' 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.' p2022 ssS'_publ_manuscript_incl_extra_item' p2023 (dp2024 g4 S'char' p2025 sg6 S' 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.' p2026 ssS'_atom_site_aniso_B_13' p2027 (dp2028 g4 g505 sg6 g506 ssS'_space_group_symop_id' p2029 (dp2030 g4 S'char' p2031 sg6 S' 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.' p2032 ssS'_refln_[]' p2033 (dp2034 g4 S'null' p2035 sg6 S' 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.' p2036 ssS'_journal_coeditor_fax' p2037 (dp2038 g4 g49 sg6 g50 ssS'_database_code_depnum_ccdc_fiz' p2039 (dp2040 g4 S'char' p2041 sg6 S' Deposition numbers assigned by the Fachinformationszentrum\n Karlsruhe (FIZ) to files containing structural information\n archived by the Cambridge Crystallographic Data Centre (CCDC).' p2042 ssS'_diffrn_measurement_device_details' p2043 (dp2044 g4 S'char' p2045 sg6 S' A description of special aspects of the device used to measure\n the diffraction intensities.' p2046 ssS'_chemical_formula_weight_meas' p2047 (dp2048 g18 S'1.0:' p2049 sg4 S'numb' p2050 sg6 S' Formula mass in daltons measured by a non-diffraction experiment.' p2051 ssS'_diffrn_refln_sint/lambda' p2052 (dp2053 g18 S'0.0:' p2054 sg4 S'numb' p2055 sg6 S' The (sin theta)/lambda value in reciprocal angstroms for\n this reflection.' p2056 ssS'_chemical_melting_point' p2057 (dp2058 g18 S'0.0:' p2059 sg4 S'numb' p2060 sg6 S' The temperature in kelvins at which the crystalline solid changes\n to a liquid.' p2061 ssS'_diffrn_standards_interval_time' p2062 (dp2063 g18 S'0:' p2064 sg4 S'numb' p2065 sg6 S' The number of reflection intensities, or the time in minutes,\n between the measurement of standard reflection intensities.' p2066 ssS'_journal_index_term' p2067 (dp2068 g4 g1037 sg6 g1038 ssS'_geom_torsion_publ_flag' p2069 (dp2070 g36 (lp2071 S'no' p2072 aS'n' aS'yes' p2073 aS'y' asg4 S'char' p2074 sg6 S' 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.' p2075 sg211 (lp2076 S'do not include angle in special list' p2077 aS'abbreviation for "no"' p2078 aS'do include angle in special list' p2079 aS'abbreviation for "yes"' p2080 assS'_refine_ls_F_calc_details' p2081 (dp2082 g4 S'char' p2083 sg6 S' Details concerning the evaluation of the structure\n factors using the expression given in\n _refine_ls_F_calc_formula.' p2084 ssS'_refln_wavelength' p2085 (dp2086 g18 S'0.0:' p2087 sg4 S'numb' p2088 sg6 S' 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.' p2089 ssS'_geom_contact_[]' p2090 (dp2091 g4 S'null' p2092 sg6 S' Data items in the GEOM_CONTACT category record details about\n interatomic contacts as calculated from the\n ATOM, CELL and SYMMETRY data.' p2093 ssS'_geom_hbond_atom_site_label_H' p2094 (dp2095 g4 S'char' p2096 sg6 S' 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.' p2097 ssS'_refine_[]' p2098 (dp2099 g4 S'null' p2100 sg6 S' Data items in the REFINE category record details about the\n structure-refinement parameters.' p2101 ssS'_atom_type_analytical_mass_%' p2102 (dp2103 g18 S'0.0:100.0' p2104 sg4 S'numb' p2105 sg6 S' Mass percentage of this atom type derived from chemical analysis.' p2106 ssS'_geom_hbond_atom_site_label_A' p2107 (dp2108 g4 g2096 sg6 g2097 ssS'_valence_param_atom_2_valence' p2109 (dp2110 g4 S'numb' p2111 sg6 S' The valence (formal charge) of the second atom whose\n bond-valence parameters are given in this category.' p2112 ssS'_geom_hbond_atom_site_label_D' p2113 (dp2114 g4 g2096 sg6 g2097 ssS'_diffrn_radiation_detector_dtime' p2115 (dp2116 g18 S'0.0:' p2117 sg4 S'numb' p2118 sg6 S' The deadtime in microseconds of the detector used to measure\n the diffraction intensities.' p2119 ssS'_diffrn_ambient_environment' p2120 (dp2121 g4 S'char' p2122 sg6 S' The gas or liquid surrounding the sample, if not air.' p2123 ssS'_diffrn_reflns_limit_l_min' p2124 (dp2125 g4 g1303 sg6 g1304 ssS'_diffrn_source' p2126 (dp2127 g4 S'char' p2128 sg6 S' The general class of the source of radiation.' p2129 ssS'_atom_site_label' p2130 (dp2131 g4 S'char' p2132 sg6 S" 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." p2133 ssS'_citation_journal_abbrev' p2134 (dp2135 g4 S'char' p2136 sg6 S' Abbreviated name of the journal cited as given in the Chemical\n Abstracts Service Source Index.' p2137 ssS'_journal_date_to_coeditor' p2138 (dp2139 g4 g49 sg6 g50 ssS'_refine_ls_structure_factor_coef' p2140 (dp2141 g36 (lp2142 S'F' aS'Fsqd' p2143 aS'Inet' p2144 asg4 S'char' p2145 sg6 S' Structure-factor coefficient |F|, F^2^ or I used in the\n least-squares refinement process.' p2146 sg211 (lp2147 S'structure-factor magnitude' p2148 aS'structure factor squared' p2149 aS'net intensity' p2150 assS'_exptl_crystal_face_diffr_kappa' p2151 (dp2152 g4 g747 sg6 g748 ssS'_atom_site_restraints' p2153 (dp2154 g4 S'char' p2155 sg6 S' 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.' p2156 ssS'_reflns_scale_meas_intensity' p2157 (dp2158 g18 g576 sg4 g577 sg6 g578 ssS'_geom_torsion_site_symmetry_1' p2159 (dp2160 g4 S'char' p2161 sg6 S" 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." p2162 ssS'_audit_conform_dict_name' p2163 (dp2164 g4 S'char' p2165 sg6 S' The string identifying the highest-level dictionary defining\n data names used in this file.' p2166 ssS'_geom_torsion_site_symmetry_3' p2167 (dp2168 g4 g2161 sg6 g2162 ssS'_geom_torsion_site_symmetry_2' p2169 (dp2170 g4 g2161 sg6 g2162 ssS'_geom_torsion_site_symmetry_4' p2171 (dp2172 g4 g2161 sg6 g2162 ssS'_citation_year' p2173 (dp2174 g4 S'numb' p2175 sg6 S' The year of the citation; relevant for journal articles, books\n and book chapters.' p2176 ssS'_diffrn_refln_intensity_u' p2177 (dp2178 g18 S'0:' p2179 sg4 S'numb' p2180 sg6 S' Standard uncertainty of the net intensity calculated from\n the diffraction counts after the attenuator and standard\n scales have been applied.' p2181 ssS'_publ_section_title' p2182 (dp2183 g4 g24 sg6 g25 ssS'_journal_techeditor_fax' p2184 (dp2185 g4 g49 sg6 g50 ssS'_refine_ls_weighting_details' p2186 (dp2187 g4 S'char' p2188 sg6 S" 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'." p2189 ssS'_diffrn_ambient_temperature' p2190 (dp2191 g18 S'0.0:' p2192 sg4 S'numb' p2193 sg6 S' The mean temperature in kelvins at which the intensities\n were measured.' p2194 ssS'_diffrn_radiation_filter_edge' p2195 (dp2196 g18 S'0.0:' p2197 sg4 S'numb' p2198 sg6 S' Absorption edge in angstroms of the radiation filter used.' p2199 ssS'_refine_ls_number_reflns' p2200 (dp2201 g18 S'0:' p2202 sg4 S'numb' p2203 sg6 S' The number of unique reflections contributing to the\n least-squares refinement calculation.' p2204 ssS'_atom_site_refinement_flags' p2205 (dp2206 g36 (lp2207 S'.' aS'S' aS'G' aS'R' aS'D' aS'T' aS'U' aS'P' asg4 S'char' p2208 sg6 S' 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.' p2209 sg211 (lp2210 S'no refinement constraints' p2211 aS'special-position constraint on site' p2212 aS'rigid-group refinement of site' p2213 aS'riding-atom site attached to non-riding atom' p2214 aS'distance or angle restraint on site' p2215 aS'thermal displacement constraints' p2216 aS'Uiso or Uij restraint (rigid bond)' p2217 aS'partial occupancy constraint' p2218 assS'_diffrn_orient_refln_index_l' p2219 (dp2220 g4 g1080 sg6 g1081 ssS'_citation_journal_id_CSD' p2221 (dp2222 g4 S'char' p2223 sg6 S' 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).' p2224 ssS'_journal_techeditor_address' p2225 (dp2226 g4 g49 sg6 g50 ssS'_symmetry_equiv_pos_site_id' p2227 (dp2228 g4 S'numb' p2229 sg6 S" 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." p2230 ssS'_refine_ls_shift/esd_max' p2231 (dp2232 g18 S'0.0:' p2233 sg4 S'numb' p2234 sg6 S' 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.).' p2235 ssS'_refln_A_meas' p2236 (dp2237 g4 g1994 sg6 g1995 ssS'_atom_sites_fract_tran_matrix_32' p2238 (dp2239 g4 g287 sg6 g288 ssS'_diffrn_refln_scale_group_code' p2240 (dp2241 g4 S'char' p2242 sg6 S' The code identifying the scale applicable to this reflection.\n This code must match with a specified _diffrn_scale_group_code\n value.' p2243 ssS'_cell_measurement_refln_theta' p2244 (dp2245 g18 S'0.0:90.0' p2246 sg4 S'numb' p2247 sg6 S' Theta angle in degrees for the reflection used for\n measurement of the unit cell with the indices\n _cell_measurement_refln_index_.' p2248 ssS'_atom_sites_fract_tran_matrix_31' p2249 (dp2250 g4 g287 sg6 g288 ssS'_reflns_shell_number_measured_all' p2251 (dp2252 g18 S'0.0:' p2253 sg4 S'numb' p2254 sg6 S' The total number of reflections measured for this\n resolution shell.' p2255 ssS'_journal_date_proofs_out' p2256 (dp2257 g4 g49 sg6 g50 ssS'_audit_link_[]' p2258 (dp2259 g4 S'null' p2260 sg6 S' Data items in the AUDIT_LINK category record details about the\n relationships between data blocks in the current CIF.' p2261 ssS'_audit_creation_method' p2262 (dp2263 g4 S'char' p2264 sg6 S' A description of how data were entered into the data block.' p2265 ssS'_reflns_shell_number_unique_all' p2266 (dp2267 g18 S'0:' p2268 sg4 S'numb' p2269 sg6 S' The total number of measured reflections resulting from\n merging measured symmetry-equivalent reflections for this\n resolution shell.' p2270 ssS'_diffrn_reflns_av_R_equivalents' p2271 (dp2272 g18 S'0.0:' p2273 sg4 S'numb' p2274 sg6 S' 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.' p2275 ssS'_citation_book_id_ISBN' p2276 (dp2277 g4 S'char' p2278 sg6 S' The International Standard Book Number (ISBN) code assigned to\n the book cited; relevant for books or book chapters.' p2279 ssS'_atom_site_B_iso_or_equiv' p2280 (dp2281 g18 S'0.0:' p2282 sg4 S'numb' p2283 sg6 S' 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.' p2284 ssS'_geom_bond_atom_site_label_1' p2285 (dp2286 g4 S'char' p2287 sg6 S' The labels of two atom sites that form a bond. These must match\n labels specified as _atom_site_label in the atom list.' p2288 ssS'_geom_bond_atom_site_label_2' p2289 (dp2290 g4 g2287 sg6 g2288 ssS'_space_group_symop_[]' p2291 (dp2292 g4 S'null' p2293 sg6 S' Contains information about the symmetry operations of the\n space group.' p2294 ssS'_refln_class_code' p2295 (dp2296 g4 S'char' p2297 sg6 S' 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.' p2298 ssS'_diffrn_reflns_resolution_full' p2299 (dp2300 g18 S'0.0:' p2301 sg4 S'numb' p2302 sg6 S' 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.' p2303 ssS'_atom_site_label_component_1' p2304 (dp2305 g4 g1610 sg6 g1611 ssS'_journal_coeditor_code' p2306 (dp2307 g4 g49 sg6 g50 ssS'_refln_F_squared_meas' p2308 (dp2309 g4 g983 sg6 g984 ssS'_atom_type_radius_bond' p2310 (dp2311 g18 S'0.0:5.0' p2312 sg4 S'numb' p2313 sg6 S' The effective intra- and intermolecular bonding radii in\n angstroms of this atom type.' p2314 ssS'_exptl_crystal_preparation' p2315 (dp2316 g4 S'char' p2317 sg6 S' Details of crystal growth and preparation of the crystal (e.g.\n mounting) prior to the intensity measurements.' p2318 ssS'_reflns_d_resolution_low' p2319 (dp2320 g18 S'0.0:' p2321 sg4 S'numb' p2322 sg6 S' The highest and lowest resolution in angstroms for the\n reflections. These are the smallest and largest d values.' p2323 ssS'_atom_site_label_component_3' p2324 (dp2325 g4 g1610 sg6 g1611 ssS'_audit_author_[]' p2326 (dp2327 g4 S'null' p2328 sg6 S' Data items in the AUDIT_AUTHOR category record details about\n the author(s) of the data block.' p2329 ssS'_publ_body_[]' p2330 (dp2331 g4 S'null' p2332 sg6 S' 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.' p2333 ssS'_database_journal_ASTM' p2334 (dp2335 g4 S'char' p2336 sg6 S' 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.' p2337 ssS'_atom_site_label_component_4' p2338 (dp2339 g4 g1610 sg6 g1611 ssS'_diffrn_refln_angle_theta' p2340 (dp2341 g4 g432 sg6 g433 ssS'_reflns_Friedel_fraction_max' p2342 (dp2343 g18 S'0.0:1.0' p2344 sg4 S'numb' p2345 sg6 S" 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 '.'." p2346 ssS'_diffrn_source_take-off_angle' p2347 (dp2348 g18 S'0:90' p2349 sg4 S'numb' p2350 sg6 S' 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.' p2351 ssS'_journal_page_last' p2352 (dp2353 g4 g49 sg6 g50 ssS'_diffrn_reflns_limit_k_min' p2354 (dp2355 g4 g1303 sg6 g1304 ssS'_journal_techeditor_name' p2356 (dp2357 g4 g49 sg6 g50 ssS'_publ_contact_author_id_iucr' p2358 (dp2359 g4 S'char' p2360 sg6 S' 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).' p2361 ssS'_citation_author_citation_id' p2362 (dp2363 g4 S'char' p2364 sg6 S' The value of _citation_author_citation_id must match an\n identifier specified by _citation_id in the _citation_ list.' p2365 ssS'_atom_site_fract_x' p2366 (dp2367 g4 S'numb' p2368 sg6 S' Atom-site coordinates as fractions of the _cell_length_ values.' p2369 ssS'_atom_site_fract_y' p2370 (dp2371 g4 g2368 sg6 g2369 ssS'_atom_site_fract_z' p2372 (dp2373 g4 g2368 sg6 g2369 ssS'_journal_paper_category' p2374 (dp2375 g4 g49 sg6 g50 ssS'_diffrn_detector_area_resol_mean' p2376 (dp2377 g18 S'0.0:' p2378 sg4 S'numb' p2379 sg6 S' The resolution of an area detector, in pixels/mm.' p2380 ssS'_diffrn_refln_standard_code' p2381 (dp2382 g4 S'char' p2383 sg6 S" 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." p2384 ssS'_diffrn_refln_scan_mode_backgd' p2385 (dp2386 g36 (lp2387 S'st' p2388 aS'mo' p2389 asg4 S'char' p2390 sg6 S' The code identifying the mode of scanning a reflection to measure\n the background intensity.' p2391 sg211 (lp2392 S'stationary counter background' p2393 aS'moving counter background' p2394 assS'_diffrn_standards_[]' p2395 (dp2396 g4 S'null' p2397 sg6 S' 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.' p2398 ssS'_space_group_symop_sg_id' p2399 (dp2400 g4 S'numb' p2401 sg6 S' This must match a particular value of _space_group_id, allowing\n the symmetry operation to be identified with a particular space\n group.' p2402 ssS'_reflns_shell_d_res_low' p2403 (dp2404 g18 S'0.0:' p2405 sg4 S'numb' p2406 sg6 S' The lowest resolution in angstroms for the\n reflections in this shell. This is the largest d value.' p2407 ssS'_journal_date_recd_copyright' p2408 (dp2409 g4 g49 sg6 g50 ssS'_atom_site_B_equiv_geom_mean' p2410 (dp2411 g18 S'0.0:' p2412 sg4 S'numb' p2413 sg6 S' 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.' p2414 ssS'_refine_diff_density_min' p2415 (dp2416 g4 S'numb' p2417 sg6 S' 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.' p2418 ssS'_citation_journal_issue' p2419 (dp2420 g4 S'char' p2421 sg6 S' Issue number of the journal cited; relevant for journal\n articles.' p2422 ssS'_chemical_temperature_sublimation' p2423 (dp2424 g18 S'0.0:' p2425 sg4 S'numb' p2426 sg6 S' The temperature in kelvins at which the solid sublimes.' p2427 ssS'_cell_measurement_theta_min' p2428 (dp2429 g18 S'0.0:90.0' p2430 sg4 S'numb' p2431 sg6 S' The maximum and minimum theta angles of reflections\n used to measure the unit cell in degrees.' p2432 ssS'_journal_techeditor_notes' p2433 (dp2434 g4 g49 sg6 g50 ssS'_geom_contact_publ_flag' p2435 (dp2436 g36 (lp2437 S'no' p2438 aS'n' aS'yes' p2439 aS'y' asg4 S'char' p2440 sg6 S' 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.' p2441 sg211 (lp2442 S'do not include distance in special list' p2443 aS'abbreviation for "no"' p2444 aS'do include distance in special list' p2445 aS'abbreviation for "yes"' p2446 assS'_diffrn_source_type' p2447 (dp2448 g4 S'char' p2449 sg6 S' The make, model or name of the source of radiation.' p2450 ssS'_audit_creation_date' p2451 (dp2452 g4 S'char' p2453 sg6 S' The date that the data block was created. The date format\n is yyyy-mm-dd.' p2454 ssS'_atom_sites_Cartn_tran_matrix_32' p2455 (dp2456 g4 g549 sg6 g550 ssS'_atom_sites_Cartn_tran_matrix_33' p2457 (dp2458 g4 g549 sg6 g550 ssS'_reflns_d_resolution_high' p2459 (dp2460 g18 g2321 sg4 g2322 sg6 g2323 ssS'_reflns_class_R_factor_gt' p2461 (dp2462 g18 g825 sg4 g826 sg6 g827 ssS'_diffrn_refln_detect_slit_vert' p2463 (dp2464 g18 S'0.0:90.0' p2465 sg4 S'numb' p2466 sg6 S' Total slit apertures in degrees in the diffraction plane\n (*_horiz) and perpendicular to the diffraction plane (*_vert).' p2467 ssS'_diffrn_reflns_transf_matrix_11' p2468 (dp2469 g4 g32 sg6 g33 ssS'_refln_include_status' p2470 (dp2471 g36 (lp2472 S'o' aS'<' aS'-' aS'x' aS'h' aS'l' asg4 S'char' p2473 sg6 S' Classification of a reflection indicating its status with\n respect to inclusion in the refinement and the calculation\n of R factors.' p2474 sg211 (lp2475 S" (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" p2476 aS' satisfies _refine_ls_d_res_high\n satisfies _refine_ls_d_res_low\n does not exceed\n _reflns_threshold_expression' p2477 aS'systematically absent reflection' p2478 aS'unreliable measurement -- not used' p2479 aS'does not satisfy _refine_ls_d_res_high' p2480 aS'does not satisfy _refine_ls_d_res_low' p2481 assS'_geom_angle_site_symmetry_3' p2482 (dp2483 g4 g2007 sg6 g2008 ssS'_database_code_CSD' p2484 (dp2485 g4 g821 sg6 g822 ssS'_geom_hbond_distance_HA' p2486 (dp2487 g18 g1219 sg4 g1220 sg6 g1221 ssS'_chemical_enantioexcess_crystal' p2488 (dp2489 g18 S'0.0:1.0' p2490 sg4 S'numb' p2491 sg6 S' 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 ' p2492 ssS'_reflns_shell_Rmerge_I_obs' p2493 (dp2494 g18 S'0.0:' p2495 sg4 S'numb' p2496 sg6 S" 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~ - | )\n Rmerge(I) = --------------------------------\n sum~i~ ( sum~j~ )\n\n I~j~ = the intensity of the jth observation of reflection i\n = 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." p2497 ssS'_refine_ls_shift/esd_mean' p2498 (dp2499 g18 S'0.0:' p2500 sg4 S'numb' p2501 sg6 S' 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.).' p2502 ssS'_diffrn_radiation_detector' p2503 (dp2504 g4 S'char' p2505 sg6 S' The detector used to measure the diffraction intensities.' p2506 ssS'_atom_sites_solution_hydrogens' p2507 (dp2508 g36 (lp2509 S'difmap' p2510 aS'vecmap' p2511 aS'heavy' p2512 aS'direct' p2513 aS'geom' p2514 aS'disper' p2515 aS'isomor' p2516 aS'mixed' p2517 aS'notdet' p2518 aS'dual' p2519 aS'iterative' p2520 aS'other' p2521 asg4 S'char' p2522 sg6 S" 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." p2523 sg211 (lp2524 S'difference Fourier map' p2525 aS'real-space vector search' p2526 aS'heavy-atom method' p2527 aS'structure-invariant direct methods' p2528 aS'inferred from neighbouring sites' p2529 aS'anomalous-dispersion techniques' p2530 aS'isomorphous structure methods' p2531 aS'a mixture of "geom" and "difmap"' p2532 aS'coordinates were not determined' p2533 aS'dual-space method (Sheldrick et al., 2001)' p2534 aS' iterative algorithm, e.g. charge\n flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n (2004). Acta Cryst. A60, 134-141]' p2535 aS'a method not included elsewhere in this list' p2536 assS'_diffrn_source_target' p2537 (dp2538 g36 (lp2539 S'H' aS'He' p2540 aS'Li' p2541 aS'Be' p2542 aS'B' aS'C' aS'N' aS'O' aS'F' aS'Ne' p2543 aS'Na' p2544 aS'Mg' p2545 aS'Al' p2546 aS'Si' p2547 aS'P' aS'S' aS'Cl' p2548 aS'Ar' p2549 aS'K' aS'Ca' p2550 aS'Sc' p2551 aS'Ti' p2552 aS'V' aS'Cr' p2553 aS'Mn' p2554 aS'Fe' p2555 aS'Co' p2556 aS'Ni' p2557 aS'Cu' p2558 aS'Zn' p2559 aS'Ga' p2560 aS'Ge' p2561 aS'As' p2562 aS'Se' p2563 aS'Br' p2564 aS'Kr' p2565 aS'Rb' p2566 aS'Sr' p2567 aS'Y' aS'Zr' p2568 aS'Nb' p2569 aS'Mo' p2570 aS'Tc' p2571 aS'Ru' p2572 aS'Rh' p2573 aS'Pd' p2574 aS'Ag' p2575 aS'Cd' p2576 aS'In' p2577 aS'Sn' p2578 aS'Sb' p2579 aS'Te' p2580 aS'I' aS'Xe' p2581 aS'Cs' p2582 aS'Ba' p2583 aS'La' p2584 aS'Ce' p2585 aS'Pr' p2586 aS'Nd' p2587 aS'Pm' p2588 aS'Sm' p2589 aS'Eu' p2590 aS'Gd' p2591 aS'Tb' p2592 aS'Dy' p2593 aS'Ho' p2594 aS'Er' p2595 aS'Tm' p2596 aS'Yb' p2597 aS'Lu' p2598 aS'Hf' p2599 aS'Ta' p2600 aS'W' aS'Re' p2601 aS'Os' p2602 aS'Ir' p2603 aS'Pt' p2604 aS'Au' p2605 aS'Hg' p2606 aS'Tl' p2607 aS'Pb' p2608 aS'Bi' p2609 aS'Po' p2610 aS'At' p2611 aS'Rn' p2612 aS'Fr' p2613 aS'Ra' p2614 aS'Ac' p2615 aS'Th' p2616 aS'Pa' p2617 aS'U' aS'Np' p2618 aS'Pu' p2619 aS'Am' p2620 aS'Cm' p2621 aS'Bk' p2622 aS'Cf' p2623 aS'Es' p2624 aS'Fm' p2625 aS'Md' p2626 aS'No' p2627 aS'Lr' p2628 asg4 S'char' p2629 sg6 S' 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.' p2630 ssS'_refine_ls_abs_structure_Rogers' p2631 (dp2632 g18 S'-1.0:1.0' p2633 sg4 S'numb' p2634 sg6 S' 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.' p2635 ssS'_cell_formula_units_Z' p2636 (dp2637 g18 S'1:' p2638 sg4 S'numb' p2639 sg6 S' 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.' p2640 ssS'_citation_author_name' p2641 (dp2642 g4 S'char' p2643 sg6 S' 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).' p2644 ssS'_refine_diff_density_rms' p2645 (dp2646 g4 g2417 sg6 g2418 ssS'_reflns_limit_k_min' p2647 (dp2648 g4 g324 sg6 g325 ssS'_reflns_class_R_I_factor' p2649 (dp2650 g18 S'0.0:' p2651 sg4 S'numb' p2652 sg6 S' 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.' p2653 ssS'_refine_ls_number_constraints' p2654 (dp2655 g18 S'0:' p2656 sg4 S'numb' p2657 sg6 S' 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.' p2658 ssS'_diffrn_standard_refln_[]' p2659 (dp2660 g4 S'null' p2661 sg6 S' 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.' p2662 ssS'_diffrn_symmetry_description' p2663 (dp2664 g4 S'char' p2665 sg6 S' Observed diffraction point symmetry, systematic absences and\n possible space group(s) or superspace group(s) compatible with\n these.' p2666 ssS'_diffrn_radiation_source' p2667 (dp2668 g4 S'char' p2669 sg6 S' The source of radiation.' p2670 ssS'_journal_name_full' p2671 (dp2672 g4 g49 sg6 g50 ssS'_diffrn_refln_class_code' p2673 (dp2674 g4 S'char' p2675 sg6 S' 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.' p2676 ssS'_publ_manuscript_text' p2677 (dp2678 g4 S'char' p2679 sg6 S' The full manuscript of a paper (excluding figures and possibly\n the tables) output as standard ASCII text.' p2680 ssS'_diffrn_orient_refln_angle_theta' p2681 (dp2682 g4 g5 sg6 g7 ssS'_atom_type_scat_Cromer_Mann_a1' p2683 (dp2684 g4 g104 sg6 g105 ssS'_citation_journal_id_ISSN' p2685 (dp2686 g4 S'char' p2687 sg6 S' The International Standard Serial Number (ISSN) code assigned to\n the journal cited; relevant for journal articles.' p2688 ssS'_atom_type_scat_Cromer_Mann_a3' p2689 (dp2690 g4 g104 sg6 g105 ssS'_atom_type_scat_Cromer_Mann_a2' p2691 (dp2692 g4 g104 sg6 g105 ssS'_atom_type_scat_Cromer_Mann_a4' p2693 (dp2694 g4 g104 sg6 g105 ssS'_journal_coeditor_name' p2695 (dp2696 g4 g49 sg6 g50 ssS'_cell_reciprocal_angle_alpha' p2697 (dp2698 g18 g69 sg4 g70 sg6 g71 ssS'_reflns_scale_meas_F' p2699 (dp2700 g18 g576 sg4 g577 sg6 g578 ssS'_atom_site_aniso_U_33' p2701 (dp2702 g4 g1179 sg6 g1180 ssS'_diffrn_measured_fraction_theta_full' p2703 (dp2704 g18 S'0:1.0' p2705 sg4 S'numb' p2706 sg6 S' Fraction of unique (symmetry-independent) reflections measured\n out to _diffrn_reflns_theta_full.' p2707 ssS'_symmetry_[]' p2708 (dp2709 g4 S'null' p2710 sg6 S' Data items in the SYMMETRY category record details about the\n space-group symmetry.' p2711 ssS'_database_code_ICSD' p2712 (dp2713 g4 g821 sg6 g822 ssS'_reflns_threshold_expression' p2714 (dp2715 g4 S'char' p2716 sg6 S' 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.' p2717 ssS'_publ_contact_author_email' p2718 (dp2719 g4 S'char' p2720 sg6 S' 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.' p2721 ssS'_citation_journal_full' p2722 (dp2723 g4 S'char' p2724 sg6 S' Full name of the journal cited; relevant for journal articles.' p2725 ssS'_valence_ref_reference' p2726 (dp2727 g4 S'char' p2728 sg6 S' Literature reference from which the valence parameters\n identified by _valence_param_id were taken.' p2729 ssS'_refln_intensity_calc' p2730 (dp2731 g4 g876 sg6 g877 ssS'_exptl_crystal_face_diffr_phi' p2732 (dp2733 g4 g747 sg6 g748 ssS'_database_code_CAS' p2734 (dp2735 g4 g821 sg6 g822 ssS'_space_group_name_H-M_alt' p2736 (dp2737 g4 S'char' p2738 sg6 S' _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.' p2739 ssS'_atom_site_site_symmetry_order' p2740 (dp2741 g18 S'1:48' p2742 sg4 S'numb' p2743 sg6 S" 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." p2744 ssS'_atom_site_aniso_U_23' p2745 (dp2746 g4 g1179 sg6 g1180 ssS'_reflns_limit_l_min' p2747 (dp2748 g4 g324 sg6 g325 ssS'_diffrn_orient_refln_[]' p2749 (dp2750 g4 S'null' p2751 sg6 S' 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.' p2752 ssS'_atom_site_aniso_U_22' p2753 (dp2754 g4 g1179 sg6 g1180 ssS'_diffrn_standards_scale_u' p2755 (dp2756 g18 S'0.0:' p2757 sg4 S'numb' p2758 sg6 S' The standard uncertainty of the individual mean\n standard scales applied to the intensity data.' p2759 ssS'_exptl_absorpt_correction_T_max' p2760 (dp2761 g18 g74 sg4 g75 sg6 g76 ssS'_refine_ls_matrix_type' p2762 (dp2763 g36 (lp2764 S'full' p2765 aS'fullcycle' p2766 aS'atomblock' p2767 aS'userblock' p2768 aS'diagonal' p2769 aS'sparse' p2770 asg4 S'char' p2771 sg6 S' Type of matrix used to accumulate the least-squares derivatives.' p2772 sg211 (lp2773 S'full' p2774 aS'full with fixed elements per cycle' p2775 aS'block diagonal per atom' p2776 aS'user-defined blocks' p2777 aS'diagonal elements only' p2778 aS'selected elements only' p2779 assS'_diffrn_detector_dtime' p2780 (dp2781 g18 S'0.0:' p2782 sg4 S'numb' p2783 sg6 S' The deadtime in microseconds of the detector used to measure\n the diffraction intensities.' p2784 ssS'_diffrn_reflns_Laue_measured_fraction_full' p2785 (dp2786 g18 S'0.95:1.0' p2787 sg4 S'numb' p2788 sg6 S' 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.' p2789 ssS'_audit_contact_author_fax' p2790 (dp2791 g4 S'char' p2792 sg6 S' 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.' p2793 ssS'_diffrn_radiation_wavelength_details' p2794 (dp2795 g4 S'char' p2796 sg6 S' Information about the determination of the radiation\n wavelength that is not conveyed completely by an\n enumerated value of _diffrn_radiation_wavelength_determination.' p2797 ssS'_citation_journal_id_ASTM' p2798 (dp2799 g4 S'char' p2800 sg6 S' 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.' p2801 ssS'_atom_type_radius_contact' p2802 (dp2803 g18 g2312 sg4 g2313 sg6 g2314 ssS'_journal_techeditor_email' p2804 (dp2805 g4 g49 sg6 g50 ssS'_refine_ls_restrained_S_obs' p2806 (dp2807 g18 S'0.0:' p2808 sg4 S'numb' p2809 sg6 S" 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" p2810 ssS'_diffrn_radiation_type' p2811 (dp2812 g4 S'char' p2813 sg6 S' 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.' p2814 ssS'_refln_F_meas' p2815 (dp2816 g4 g1792 sg6 g1793 ssS'_valence_param_ref_id' p2817 (dp2818 g4 S'char' p2819 sg6 S' 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.' p2820 ssS'_atom_site_refinement_flags_posn' p2821 (dp2822 g36 (lp2823 S'.' aS'D' aS'G' aS'R' aS'S' aS'DG' p2824 aS'DR' p2825 aS'DS' p2826 aS'GR' p2827 aS'GS' p2828 aS'RS' p2829 aS'DGR' p2830 aS'DGS' p2831 aS'DRS' p2832 aS'GRS' p2833 aS'DGRS' p2834 asg4 S'char' p2835 sg6 S' A code which indicates the refinement restraints or constraints\n applied to the positional coordinates of this site.' p2836 sg211 (lp2837 S'no constraints on positional coordinates' p2838 aS'distance or angle restraint on positional coordinates' p2839 aS'rigid-group refinement of positional coordinates' p2840 aS'riding-atom site attached to non-riding atom' p2841 aS'special-position constraint on positional coordinates' p2842 aS'combination of the above constraints' p2843 aS'combination of the above constraints' p2844 aS'combination of the above constraints' p2845 aS'combination of the above constraints' p2846 aS'combination of the above constraints' p2847 aS'combination of the above constraints' p2848 aS'combination of the above constraints' p2849 aS'combination of the above constraints' p2850 aS'combination of the above constraints' p2851 aS'combination of the above constraints' p2852 aS'combination of the above constraints' p2853 assS'_chemical_identifier_inchi_key' p2854 (dp2855 g4 S'char' p2856 sg6 S' 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/' p2857 ssS'_chemical_name_systematic' p2858 (dp2859 g4 S'char' p2860 sg6 S' IUPAC or Chemical Abstracts full name of the compound.' p2861 ssS'_publ_section_comment' p2862 (dp2863 g4 g24 sg6 g25 ssS'_exptl_crystal_colour' p2864 (dp2865 g4 S'char' p2866 sg6 S' The colour of the crystal.' p2867 ssS'_refine_ls_shift/su_mean' p2868 (dp2869 g18 S'0.0:' p2870 sg4 S'numb' p2871 sg6 S' The average ratio of the final least-squares parameter\n shift to the final standard uncertainty.' p2872 ssS'_publ_contact_letter' p2873 (dp2874 g4 S'char' p2875 sg6 S' A letter submitted to the journal editor by the contact author.' p2876 ssS'_valence_param_Ro' p2877 (dp2878 g4 S'numb' p2879 sg6 S' 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.' p2880 ssS'_atom_type_scat_dispersion_real' p2881 (dp2882 g4 g1928 sg6 g1929 ssS'_refine_ls_goodness_of_fit_all' p2883 (dp2884 g18 S'0.0:' p2885 sg4 S'numb' p2886 sg6 S' 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' p2887 ssS'_cell_measurement_theta_max' p2888 (dp2889 g18 g2430 sg4 g2431 sg6 g2432 ssS'_diffrn_orient_matrix_UB_22' p2890 (dp2891 g4 g936 sg6 g937 ssS'_diffrn_orient_matrix_UB_23' p2892 (dp2893 g4 g936 sg6 g937 ssS'_chemical_conn_atom_display_y' p2894 (dp2895 g18 S'0.0:1.0' p2896 sg4 S'numb' p2897 sg6 S' 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.' p2898 ssS'_chemical_conn_atom_display_x' p2899 (dp2900 g18 g2896 sg4 g2897 sg6 g2898 ssS'_diffrn_measurement_[]' p2901 (dp2902 g4 S'null' p2903 sg6 S' 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.' p2904 ssS'_refln_B_meas' p2905 (dp2906 g4 g394 sg6 g395 ssS'_database_CSD_history' p2907 (dp2908 g4 S'char' p2909 sg6 S' A history of changes made by the Cambridge Crystallographic Data\n Centre and incorporated into the Cambridge Structural Database\n (CSD).' p2910 ssS'_diffrn_refln_counts_bg_1' p2911 (dp2912 g4 g570 sg6 g571 ssS'_cell_measurement_reflns_used' p2913 (dp2914 g4 S'numb' p2915 sg6 S' The total number of reflections used to determine the unit cell.\n These reflections may be specified as _cell_measurement_refln_\n data items.' p2916 ssS'_refine_ls_goodness_of_fit_ref' p2917 (dp2918 g18 S'0.0:' p2919 sg4 S'numb' p2920 sg6 S' 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' p2921 ssS'_audit_contact_author_address' p2922 (dp2923 g4 S'char' p2924 sg6 S' The mailing address of the author of the data block to whom\n correspondence should be addressed.' p2925 ssS'_atom_sites_fract_tran_matrix_33' p2926 (dp2927 g4 g287 sg6 g288 ssS'_refln_crystal_id' p2928 (dp2929 g4 S'char' p2930 sg6 S' Code identifying each crystal if multiple crystals are used. Is\n used to link with _exptl_crystal_id in the _exptl_crystal_ list.' p2931 ssS'_audit_contact_author_email' p2932 (dp2933 g4 S'char' p2934 sg6 S' 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.' p2935 ssS'_refine_ls_shift/su_max' p2936 (dp2937 g18 S'0.0:' p2938 sg4 S'numb' p2939 sg6 S' The largest ratio of the final least-squares parameter\n shift to the final standard uncertainty.' p2940 ssS'_reflns_class_d_res_low' p2941 (dp2942 g18 S'0.0:' p2943 sg4 S'numb' p2944 sg6 S' For each reflection class, the lowest resolution in angstroms\n for the reflections used in the refinement. This is the largest\n d value.' p2945 ssS'_database_code_PDF' p2946 (dp2947 g4 g821 sg6 g822 ssS'_database_code_PDB' p2948 (dp2949 g4 g821 sg6 g822 ssS'_journal_page_first' p2950 (dp2951 g4 g49 sg6 g50 ssS'_diffrn_detector_[]' p2952 (dp2953 g4 S'null' p2954 sg6 S' 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.' p2955 ssS'_atom_site_type_symbol' p2956 (dp2957 g4 S'char' p2958 sg6 S' 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.' p2959 ssS'_diffrn_orient_refln_angle_kappa' p2960 (dp2961 g4 g5 sg6 g7 ssS'_atom_type_[]' p2962 (dp2963 g4 S'null' p2964 sg6 S' 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.' p2965 ssS'_diffrn_reflns_[]' p2966 (dp2967 g4 S'null' p2968 sg6 S' 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.)' p2969 ssS'_space_group_symop_operation_xyz' p2970 (dp2971 g4 S'char' p2972 sg6 S" 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." p2973 ssS'_atom_sites_Cartn_transform_axes' p2974 (dp2975 g4 S'char' p2976 sg6 S' 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_.' p2977 ssS'_publ_section_acknowledgements' p2978 (dp2979 g4 g24 sg6 g25 ssS'_diffrn_detector' p2980 (dp2981 g4 S'char' p2982 sg6 S' The general class of the radiation detector.' p2983 ssS'_refln_symmetry_multiplicity' p2984 (dp2985 g18 S'1:48' p2986 sg4 S'numb' p2987 sg6 S' 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.' p2988 ssS'_refine_ls_class_code' p2989 (dp2990 g4 S'char' p2991 sg6 S' The code identifying a certain reflection class. This code must\n match a _reflns_class_code.' p2992 ssS'_atom_site_aniso_U_13' p2993 (dp2994 g4 g1179 sg6 g1180 ssS'_diffrn_refln_angle_omega' p2995 (dp2996 g4 g432 sg6 g433 ssS'_diffrn_ambient_temperature_gt' p2997 (dp2998 g18 g636 sg4 g637 sg6 g638 ssS'_chemical_enantioexcess_crystal_technique' p2999 (dp3000 g36 (lp3001 S'CD' p3002 aS'EC' p3003 aS'other' p3004 asg4 S'char' p3005 sg6 S' The experimental technique used to determine the\n enantioexcess of the crystal.' p3006 sg211 (lp3007 S' Enantioexcess determined by\n measurement of the visible/near UV\n circular dichroism spectrum of the\n crystal taken into solution.' p3008 aS' Enantioexcess determined by\n enantioselective chromatography of\n the crystal taken into solution.' p3009 aS' Enantioexcess determined by \n a technique not included elsewhere\n in this list.' p3010 assS'_geom_bond_[]' p3011 (dp3012 g4 S'null' p3013 sg6 S' Data items in the GEOM_BOND category record details about\n bonds as calculated from the ATOM, CELL\n and SYMMETRY data.' p3014 ssS'_publ_contact_author_fax' p3015 (dp3016 g4 S'char' p3017 sg6 S' 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.' p3018 ssS'_refln_F_squared_sigma' p3019 (dp3020 g4 g983 sg6 g984 ssS'_geom_contact_atom_site_label_1' p3021 (dp3022 g4 S'char' p3023 sg6 S' The labels of two atom sites that are within contact distance.\n The labels must match _atom_site_label codes in the atom list.' p3024 ssS'_publ_section_exptl_refinement' p3025 (dp3026 g4 g24 sg6 g25 ssS'_geom_contact_atom_site_label_2' p3027 (dp3028 g4 g3023 sg6 g3024 ssS'_chemical_temperature_sublimation_gt' p3029 (dp3030 g18 g1470 sg4 g1471 sg6 g1472 ssS'_audit_update_record' p3031 (dp3032 g4 S'char' p3033 sg6 S' 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.' p3034 ssS'_reflns_number_total' p3035 (dp3036 g18 S'0:' p3037 sg4 S'numb' p3038 sg6 S' 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.' p3039 ssS'_audit_link_block_code' p3040 (dp3041 g4 S'char' p3042 sg6 S" 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." p3043 ssS'_database_code_COD' p3044 (dp3045 g4 g821 sg6 g822 ssS'_atom_sites_solution_primary' p3046 (dp3047 g36 (lp3048 S'difmap' p3049 aS'vecmap' p3050 aS'heavy' p3051 aS'direct' p3052 aS'geom' p3053 aS'disper' p3054 aS'isomor' p3055 aS'notdet' p3056 aS'dual' p3057 aS'iterative' p3058 aS'other' p3059 asg4 S'char' p3060 sg6 S" 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." p3061 sg211 (lp3062 S'difference Fourier map' p3063 aS'real-space vector search' p3064 aS'heavy-atom method' p3065 aS'structure-invariant direct methods' p3066 aS'inferred from neighbouring sites' p3067 aS'anomalous-dispersion techniques' p3068 aS'isomorphous structure methods' p3069 aS'coordinates were not determined' p3070 aS'dual-space method (Sheldrick et al., 2001)' p3071 aS' iterative algorithm, e.g. charge\n flipping [Oszl\\\'anyi, G. and S\\"uto, A.\n (2004). Acta Cryst. A60, 134-141]' p3072 aS'a method not included elsewhere in this list' p3073 assS'_journal_coden_ASTM' p3074 (dp3075 g4 g49 sg6 g50 ssS'_database_journal_CSD' p3076 (dp3077 g4 g2336 sg6 g2337 ssS'_database_code_depnum_ccdc_archive' p3078 (dp3079 g4 S'char' p3080 sg6 S' Deposition numbers assigned by the Cambridge Crystallographic\n Data Centre (CCDC) to files containing structural information\n archived by the CCDC.' p3081 ssS'_reflns_shell_number_possible' p3082 (dp3083 g18 S'0:' p3084 sg4 S'numb' p3085 sg6 S' The number of unique reflections it is possible to measure in\n this reflection shell.' p3086 ssS'_diffrn_reflns_theta_max' p3087 (dp3088 g18 S'0.0:90.0' p3089 sg4 S'numb' p3090 sg6 S' 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' p3091 ssS'_refine_ls_goodness_of_fit_gt' p3092 (dp3093 g18 S'0.0:' p3094 sg4 S'numb' p3095 sg6 S' 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' p3096 ssS'_chemical_properties_biological' p3097 (dp3098 g4 S'char' p3099 sg6 S' A free-text description of the biological properties of the\n material.' p3100 ssS'_exptl_crystal_density_meas_temp_gt' p3101 (dp3102 g18 S'0.0:' p3103 sg4 S'numb' p3104 sg6 S' 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.' p3105 ssS'_reflns_shell_meanI_over_uI_gt' p3106 (dp3107 g4 S'numb' p3108 sg6 S' 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.' p3109 ssS'_diffrn_reflns_av_sigmaI/netI' p3110 (dp3111 g18 S'0.0:' p3112 sg4 S'numb' p3113 sg6 S' Measure [sum |u(net I)|/sum|net I|] for all measured reflections.' p3114 ssS'_diffrn_orient_matrix_UB_21' p3115 (dp3116 g4 g936 sg6 g937 ssS'_cell_measurement_refln_[]' p3117 (dp3118 g4 S'null' p3119 sg6 S' 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.' p3120 ssS'_atom_site_refinement_flags_occupancy' p3121 (dp3122 g36 (lp3123 S'.' aS'P' asg4 S'char' p3124 sg6 S' A code which indicates that refinement restraints or\n constraints were applied to the occupancy of this site.' p3125 sg211 (lp3126 S'no constraints on site-occupancy parameters' p3127 aS'site-occupancy constraint' p3128 assS'_diffrn_standards_interval_count' p3129 (dp3130 g18 g2064 sg4 g2065 sg6 g2066 ssS'_atom_sites_Cartn_tran_matrix_23' p3131 (dp3132 g4 g549 sg6 g550 ssS'_chemical_optical_rotation' p3133 (dp3134 g4 S'char' p3135 sg6 S" 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." p3136 ssS'_refln_mean_path_length_tbar' p3137 (dp3138 g18 S'0.0:' p3139 sg4 S'numb' p3140 sg6 S' Mean path length in millimetres through the crystal for this\n reflection.' p3141 ssS'_diffrn_refln_detect_slit_horiz' p3142 (dp3143 g18 g2465 sg4 g2466 sg6 g2467 ssS'_chemical_formula_structural' p3144 (dp3145 g4 S'char' p3146 sg6 S' 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).' p3147 ssS'_diffrn_orient_matrix_type' p3148 (dp3149 g4 S'char' p3150 sg6 S' 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.' p3151 ssS'_diffrn_reflns_av_unetI/netI' p3152 (dp3153 g18 S'0.0:' p3154 sg4 S'numb' p3155 sg6 S' Measure [sum |u(net I)|/sum|net I|] for all measured reflections.' p3156 ssS'_database_code_NBS' p3157 (dp3158 g4 g821 sg6 g822 ssS'_diffrn_ambient_pressure_gt' p3159 (dp3160 g18 g1725 sg4 g1726 sg6 g1727 ssS'_geom_hbond_publ_flag' p3161 (dp3162 g36 (lp3163 S'no' p3164 aS'n' aS'yes' p3165 aS'y' asg4 S'char' p3166 sg6 S' 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.' p3167 sg211 (lp3168 S'do not include bond in special list' p3169 aS'abbreviation for "no"' p3170 aS'do include bond in special list' p3171 aS'abbreviation for "yes"' p3172 assS'_citation_editor_name' p3173 (dp3174 g4 S'char' p3175 sg6 S' 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).' p3176 ssS'_refine_diff_density_max' p3177 (dp3178 g4 g2417 sg6 g2418 ssS'_refine_ls_class_wR_factor_all' p3179 (dp3180 g18 S'0.0:' p3181 sg4 S'numb' p3182 sg6 S' 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.' p3183 ssS'_diffrn_standard_refln_index_k' p3184 (dp3185 g4 g1384 sg6 g1385 ssS'_publ_manuscript_processed' p3186 (dp3187 g4 S'char' p3188 sg6 S' 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.' p3189 ssS'_diffrn_refln_scan_mode' p3190 (dp3191 g36 (lp3192 S'om' p3193 aS'ot' p3194 aS'q' asg4 S'char' p3195 sg6 S' 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.' p3196 sg211 (lp3197 S'omega scan' p3198 aS'omega/2theta scan' p3199 aS'Q scans (arbitrary reciprocal directions)' p3200 assS'_publ_section_keywords' p3201 (dp3202 g4 g24 sg6 g25 ssS'_diffrn_reflns_transf_matrix_12' p3203 (dp3204 g4 g32 sg6 g33 ssS'_cell_measurement_refln_index_l' p3205 (dp3206 g4 S'numb' p3207 sg6 S' Miller indices of a reflection used for measurement of\n the unit cell.' p3208 ssS'_computing_data_collection' p3209 (dp3210 g4 g10 sg6 g11 ssS'_diffrn_refln_angle_psi' p3211 (dp3212 g4 g432 sg6 g433 ssS'_cell_measurement_refln_index_h' p3213 (dp3214 g4 g3207 sg6 g3208 ssS'_cell_measurement_refln_index_k' p3215 (dp3216 g4 g3207 sg6 g3208 ssS'_diffrn_reflns_theta_min' p3217 (dp3218 g18 S'0.0:90.0' p3219 sg4 S'numb' p3220 sg6 S' Minimum theta angle in degrees for the measured intensities.' p3221 ssS'_diffrn_reflns_limit_k_max' p3222 (dp3223 g4 g1303 sg6 g1304 ssS'_geom_hbond_distance_DH' p3224 (dp3225 g18 g1219 sg4 g1220 sg6 g1221 ssS'_atom_sites_fract_tran_matrix_21' p3226 (dp3227 g4 g287 sg6 g288 ssS'_atom_sites_fract_tran_matrix_23' p3228 (dp3229 g4 g287 sg6 g288 ssS'_atom_sites_fract_tran_matrix_22' p3230 (dp3231 g4 g287 sg6 g288 ssS'_journal_volume' p3232 (dp3233 g4 g49 sg6 g50 ssS'_symmetry_equiv_[]' p3234 (dp3235 g4 S'null' p3236 sg6 S' Data items in the SYMMETRY_EQUIV category list the\n symmetry-equivalent positions for the space group.' p3237 ssS'_refine_ls_weighting_scheme' p3238 (dp3239 g36 (lp3240 S'sigma' p3241 aS'unit' p3242 aS'calc' p3243 asg4 S'char' p3244 sg6 S' 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).' p3245 sg211 (lp3246 S"based on measured s.u.'s" p3247 aS'unit or no weights applied' p3248 aS'calculated weights applied' p3249 assS'_diffrn_radiation_xray_symbol' p3250 (dp3251 g36 (lp3252 S'K-L~3~' p3253 aS'K-L~2~' p3254 aS'K-M~3~' p3255 aS'K-L~2,3~' p3256 asg4 S'char' p3257 sg6 S' The IUPAC symbol for the X-ray wavelength for the probe\n radiation.' p3258 sg211 (lp3259 S'K\\a~1~ in older Siegbahn notation' p3260 aS'K\\a~2~ in older Siegbahn notation' p3261 aS'K\\b~1~ in older Siegbahn notation' p3262 aS'use where K-L~3~ and K-L~2~ are not resolved' p3263 assS'_diffrn_reflns_class_d_res_high' p3264 (dp3265 g18 S'0.0:' p3266 sg4 S'numb' p3267 sg6 S' 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.' p3268 ssS'_diffrn_reflns_number' p3269 (dp3270 g18 S'0:' p3271 sg4 S'numb' p3272 sg6 S' 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.' p3273 ssS'_diffrn_reflns_limit_h_min' p3274 (dp3275 g4 g1303 sg6 g1304 ssS'_diffrn_radiation_wavelength' p3276 (dp3277 g18 S'0.0:' p3278 sg4 S'numb' p3279 sg6 S' The radiation wavelength in angstroms.' p3280 ssS'_atom_sites_fract_tran_matrix_13' p3281 (dp3282 g4 g287 sg6 g288 ssS'_atom_site_adp_type' p3283 (dp3284 g36 (lp3285 S'Uani' p3286 aS'Uiso' p3287 aS'Uovl' p3288 aS'Umpe' p3289 aS'Bani' p3290 aS'Biso' p3291 aS'Bovl' p3292 asg4 S'char' p3293 sg6 S' A standard code used to describe the type of atomic displacement\n parameters used for the site.' p3294 sg211 (lp3295 S'anisotropic Uij' p3296 aS'isotropic U' p3297 aS'overall U' p3298 aS'multipole expansion U' p3299 aS'anisotropic Bij' p3300 aS'isotropic B' p3301 aS'overall B' p3302 assS'_exptl_absorpt_process_details' p3303 (dp3304 g4 S'char' p3305 sg6 S' Description of the absorption process applied to the\n intensities. A literature reference should be supplied\n for psi-scan techniques.' p3306 ssS'_diffrn_refln_intensity_sigma' p3307 (dp3308 g18 S'0:' p3309 sg4 S'numb' p3310 sg6 S' 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.' p3311 ssS'_publ_section_experimental' p3312 (dp3313 g4 g24 sg6 g25 ssS'_cell_angle_beta' p3314 (dp3315 g18 g1456 sg4 g1457 sg6 g1458 ssS'_diffrn_refln_counts_net' p3316 (dp3317 g4 g570 sg6 g571 ssS'_diffrn_radiation_monochromator' p3318 (dp3319 g4 S'char' p3320 sg6 S' 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.' p3321 ssS'_geom_special_details' p3322 (dp3323 g4 S'char' p3324 sg6 S' The description of geometrical information not covered by the\n existing data names in the geometry categories, such as\n least-squares planes.' p3325 ssS'_cell_measurement_radiation' p3326 (dp3327 g4 S'char' p3328 sg6 S' Description of the radiation used to measure the unit-cell data.\n See also _cell_measurement_wavelength.' p3329 ssS'_journal_data_validation_number' p3330 (dp3331 g4 g49 sg6 g50 ssS'_journal_suppl_publ_pages' p3332 (dp3333 g4 g49 sg6 g50 ssS'_diffrn_attenuator_material' p3334 (dp3335 g4 S'char' p3336 sg6 S' Material from which the attenuator is made.' p3337 ssS'_atom_site_calc_attached_atom' p3338 (dp3339 g4 S'char' p3340 sg6 S" The _atom_site_label of the atom site to which the 'geometry-\n calculated' atom site is attached." p3341 ssS'_atom_site_occupancy' p3342 (dp3343 g18 S'0.0:1.0' p3344 sg4 S'numb' p3345 sg6 S' 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).' p3346 ssS'_audit_[]' p3347 (dp3348 g4 S'null' p3349 sg6 S' Data items in the AUDIT category record details about the\n creation and subsequent updating of the data block.' p3350 ssS'_atom_site_symmetry_multiplicity' p3351 (dp3352 g18 S'1:192' p3353 sg4 S'numb' p3354 sg6 S' 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.' p3355 ssS'_valence_param_atom_1' p3356 (dp3357 g4 S'char' p3358 sg6 S' The element symbol of the first atom forming the bond whose\n bond-valence parameters are given in this category.' p3359 ssS'_reflns_shell_d_res_high' p3360 (dp3361 g18 S'0.0:' p3362 sg4 S'numb' p3363 sg6 S' The highest resolution in angstroms for the reflections in\n this shell. This is the smallest d value.' p3364 ssS'_chemical_[]' p3365 (dp3366 g4 S'null' p3367 sg6 S' 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.' p3368 ssS'_diffrn_radiation_polarisn_norm' p3369 (dp3370 g18 S'-180.0:180.0' p3371 sg4 S'numb' p3372 sg6 S' 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.' p3373 ssS'_publ_manuscript_incl_[]' p3374 (dp3375 g4 S'null' p3376 sg6 S' 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.' p3377 ssS'_reflns_limit_k_max' p3378 (dp3379 g4 g324 sg6 g325 ssS'_computing_publication_material' p3380 (dp3381 g4 g10 sg6 g11 ssS'_reflns_limit_h_max' p3382 (dp3383 g4 g324 sg6 g325 ssS'_publ_body_format' p3384 (dp3385 g36 (lp3386 S'ascii' p3387 aS'cif' p3388 aS'latex' p3389 aS'rtf' p3390 aS'sgml' p3391 aS'tex' p3392 aS'troff' p3393 asg4 S'char' p3394 sg6 S' Code indicating the appropriate typesetting conventions\n for accented characters and special symbols in the text\n section.' p3395 sg211 (lp3396 S'no coding for special symbols' p3397 aS'CIF convention' p3398 aS'LaTeX' p3399 aS'Rich Text Format' p3400 aS'SGML (ISO 8879)' p3401 aS'TeX' p3402 aS'troff or nroff' p3403 assS'_chemical_formula_iupac' p3404 (dp3405 g4 S'char' p3406 sg6 S' 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.' p3407 ssS'_refine_ls_restrained_S_all' p3408 (dp3409 g18 S'0.0:' p3410 sg4 S'numb' p3411 sg6 S" 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" p3412 ssS'_chemical_melting_point_lt' p3413 (dp3414 g18 g1445 sg4 g1446 sg6 g1447 ssS'_diffrn_orient_matrix_UB_13' p3415 (dp3416 g4 g936 sg6 g937 ssS'_diffrn_orient_matrix_UB_12' p3417 (dp3418 g4 g936 sg6 g937 ssS'_diffrn_orient_matrix_UB_11' p3419 (dp3420 g4 g936 sg6 g937 ssS'_journal_date_recd_hard_copy' p3421 (dp3422 g4 g49 sg6 g50 ssS'_audit_author_address' p3423 (dp3424 g4 S'char' p3425 sg6 S' 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.' p3426 ssS'_citation_page_first' p3427 (dp3428 g4 g1335 sg6 g1336 ssS'_reflns_number_gt' p3429 (dp3430 g18 S'0:' p3431 sg4 S'numb' p3432 sg6 S' 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.' p3433 ssS'_atom_site_calc_flag' p3434 (dp3435 g36 (lp3436 S'd' aS'calc' p3437 aS'c' aS'dum' p3438 asg4 S'char' p3439 sg6 S" 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'." p3440 sg211 (lp3441 S'determined from diffraction measurements' p3442 aS'calculated from molecular geometry' p3443 aS'abbreviation for "calc"' p3444 aS'dummy site with meaningless coordinates' p3445 assS'_atom_sites_Cartn_tran_matrix_21' p3446 (dp3447 g4 g549 sg6 g550 ssS'_geom_[]' p3448 (dp3449 g4 S'null' p3450 sg6 S' 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.' p3451 ssS'_atom_sites_Cartn_tran_matrix_22' p3452 (dp3453 g4 g549 sg6 g550 ssS'_diffrn_source_voltage' p3454 (dp3455 g18 S'0.0:' p3456 sg4 S'numb' p3457 sg6 S' The voltage in kilovolts at which the radiation source was\n operated.' p3458 ssS'_diffrn_scale_group_[]' p3459 (dp3460 g4 S'null' p3461 sg6 S' 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.' p3462 ssS'_reflns_shell_Rmerge_F_obs' p3463 (dp3464 g18 S'0.0:' p3465 sg4 S'numb' p3466 sg6 S" 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~ - | )\n Rmerge(F) = --------------------------------\n sum~i~ ( sum~j~ )\n\n F~j~ = the amplitude of the jth observation of reflection i\n = 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." p3467 ssS'_diffrn_[]' p3468 (dp3469 g4 S'null' p3470 sg6 S' Data items in the DIFFRN category record details about the\n intensity measurements.' p3471 ssS'_audit_conform_[]' p3472 (dp3473 g4 S'null' p3474 sg6 S' 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.' p3475 ssS'_exptl_crystal_density_meas_temp_lt' p3476 (dp3477 g18 S'0.0:' p3478 sg4 S'numb' p3479 sg6 S' 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.' p3480 ssS'_citation_book_title' p3481 (dp3482 g4 S'char' p3483 sg6 S' The title of the book in which the citation appeared; relevant\n for books or book chapters.' p3484 ssS'_chemical_conn_bond_[]' p3485 (dp3486 g4 S'null' p3487 sg6 S' 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.' p3488 ssS'_diffrn_orient_refln_angle_psi' p3489 (dp3490 g4 g5 sg6 g7 ssS'_chemical_conn_atom_charge' p3491 (dp3492 g18 S'-6:6' p3493 sg4 S'numb' p3494 sg6 S' The net integer charge assigned to this atom. This is the\n formal charge assignment normally found in chemical diagrams.' p3495 ssS'_atom_site_aniso_label' p3496 (dp3497 g4 S'char' p3498 sg6 S' 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.' p3499 ssS'_diffrn_measurement_method' p3500 (dp3501 g4 S'char' p3502 sg6 S' Method used to measure the intensities.' p3503 ss.