source: trunk/exports/cif_pd.cpickle @ 1836

Last change on this file since 1836 was 1067, checked in by toby, 8 years ago

CIF updates

File size: 78.9 KB
Line 
1(dp1
2S'_pd_peak_2theta_maximum'
3p2
4(dp3
5S'_enumeration_range'
6p4
7S'0.0:180.0'
8p5
9sS'_type'
10p6
11S'numb'
12p7
13sS'_definition'
14p8
15S'              Position of the centroid and maximum of a peak as a\n               2\\q angle in degrees.'
16p9
17ssS'_pd_phase_mass_%'
18p10
19(dp11
20g4
21S'0.0:100.0'
22p12
23sg6
24S'numb'
25p13
26sg8
27S'              Per cent composition of the specified crystal phase\n               expressed as the total mass of the component\n               with respect to the total mass of the specimen.'
28p14
29ssS'_pd_char_atten_coef_mu_obs'
30p15
31(dp16
32g4
33S'0.0:'
34p17
35sg6
36S'numb'
37p18
38sg8
39S'              The observed and calculated linear attenuation coefficient,\n               \\m, in units of inverse millimetres. Note that this quantity\n               is sometimes referred to as the mass absorption coefficient;\n               however, this term accounts for other potentially significant\n               losses of incident radiation, for example incoherent\n               scattering of neutrons.\n\n               The calculated \\m will be obtained from the atomic content of\n               the cell, the average density (allowing for specimen packing)\n               and the radiation wavelength. The observed \\m will be\n               determined by a transmission measurement.\n               Note that _pd_char_atten_coef_mu_calc will differ from\n               _exptl_absorpt_coefficient_mu if the packing density is\n               not unity.'
40p19
41ssS'_pd_instr_slit_ax_mono/spec'
42p20
43(dp21
44g4
45S'0.0:'
46p22
47sg6
48S'numb'
49p23
50sg8
51S'              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument as a slit width\n               (as opposed to a divergence angle).\n               Values are the width of the slit (in millimetres) defining:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and *_anal/detc \n               if there is no analyser in use.'
52p24
53ssS'_pd_spec_size_thick'
54p25
55(dp26
56g4
57S'0.0:'
58p27
59sg6
60S'numb'
61p28
62sg8
63S'              The size of the specimen in three mutually perpendicular\n               directions in millimetres.\n               The perpendicular to the plane containing the incident\n               and scattered beam is the *_axial direction.\n               In transmission geometry, the scattering vector is parallel\n               to *_equat and in reflection geometry the scattering vector is\n               parallel to *_thick.\n'
64p29
65ssS'_pd_instr_soller_ax_spec/detc'
66p30
67(dp31
68g4
69S'0.0:'
70p32
71sg6
72S'numb'
73p33
74sg8
75S'              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument.\n               Values are the maximum divergence angles in\n               degrees, as limited by Soller slits located thus:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and \n               *_anal/detc if there is no analyser in use.'
76p34
77ssS'_pd_proc_ls_background_function'
78p35
79(dp36
80g6
81S'char'
82p37
83sg8
84S"              Description of the background treatment mechanism used to\n               fit the data set.\n\n               For refinements where the background is computed as a\n               function that is fitted to minimize the difference between \n               the observed and calculated patterns, it is\n               recommended that in addition to a description of the\n               function (e.g. Chebychev polynomial), the actual equation(s)\n               used are included in TeX, or a programming language such\n               as Fortran or C. Include also the values used for the\n               coefficients used in the background function with their\n               s.u.'s. The background values for each data point\n               computed from the function should be specified in\n               _pd_proc_intensity_bkg_calc.\n\n               If background correction is performed using extrapolation\n               from a set of points at fixed locations, these points\n               should be defined using _pd_proc_intensity_bkg_fix, and\n               _pd_proc_ls_background_function should indicate the\n               extrapolation method (linear extrapolation, spline etc.).\n               _pd_proc_ls_background_function should also indicate how the\n               points were determined (automatically, by visual estimation\n               etc.) and whether the values were refined to improve the\n               agreement. The extrapolated background intensity value for\n               each data point should be specified in\n               _pd_proc_intensity_bkg_calc."
85p38
86ssS'_pd_spec_preparation'
87p39
88(dp40
89g6
90S'char'
91p41
92sg8
93S'              A description of the preparation steps for producing the\n               diffraction specimen from the sample. Include any procedures\n               related to grinding, sieving, spray drying etc. For\n               information relevant to how the sample is synthesized, use\n               the _pd_prep_ entries.'
94p42
95ssS'_pd_proc_intensity_incident'
96p43
97(dp44
98g4
99S'0.0:'
100p45
101sg6
102S'numb'
103p46
104sg8
105S"              _pd_proc_intensity_net contains intensity values for the\n               processed diffractogram for each data point (see\n               _pd_proc_2theta_, _pd_proc_wavelength etc.) after\n               correction and normalization factors have been applied\n               (in contrast to _pd_meas_counts_ values, which are\n               uncorrected).\n\n               _pd_proc_intensity_total contains intensity values for the\n               processed diffractogram for each data point where\n               background, normalization and other corrections have not\n               been applied.\n\n               Inclusion of s.u.'s for these values is strongly recommended.\n\n               _pd_proc_intensity_bkg_calc is intended to contain the\n               background intensity for every data point where the\n               background function has been fitted or estimated (for example, in\n               all Rietveld and profile fits).\n\n               If the background is estimated for a limited number of points\n               and the calculated background is then extrapolated from\n               these fixed points, indicate the background values for\n               these points with _pd_proc_intensity_bkg_fix. Use a value\n               of '.' for data points where a fixed background has not\n               been defined. The extrapolated background at every point\n               may be specified using _pd_proc_intensity_bkg_calc.\n\n               Background values should be on the same scale as the\n               _pd_proc_intensity_net values. Thus normalization and\n               correction factors should be applied before\n               background subtraction (or should be applied to the\n               background values equally).\n\n               If the intensities have been corrected for a variation of the\n               incident intensity as a function of a data-collection\n               variable (examples: source fluctuations in synchrotrons,\n               \\q-compensated slits in conventional diffractometers,\n               spectral corrections for white-beam experiments), the\n               correction function should be specified as\n               _pd_proc_intensity_incident. The normalization should be\n               specified in _pd_proc_intensity_incident as a value to be\n               used to divide the measured intensities to obtained the\n               normalized diffractogram. Thus, the\n               _pd_proc_intensity_incident values should increase as the\n               incident flux is increased.\n\n               The other normalization factors applied to the data set (for\n               example, Lp corrections, compensation for variation in\n               counting time) may be specified in _pd_proc_intensity_norm.\n               The function should be specified as the one used to divide the\n               measured intensities."
106p47
107ssS'_pd_peak_[pd]'
108p48
109(dp49
110g6
111S'null'
112p50
113sg8
114S'              This section contains peak information extracted from the\n               measured or, if present, the processed diffractogram. Each\n               peak in this table will have a unique label (see _pd_peak_id).\n               The reflections and phases associated with each peak will be\n               specified in other sections (see the _pd_refln_ and\n               _pd_phase_ sections).\n\n               Note that peak positions are customarily determined from the\n               processed diffractogram and thus corrections for position\n               and intensity will have been previously applied.'
115p51
116ssS'_pd_calibration_special_details'
117p52
118(dp53
119g6
120S'char'
121p54
122sg8
123S'              Description of how the instrument was\n               calibrated, particularly for instruments where\n               calibration information is used to make hardware\n               settings that would otherwise be invisible once data\n               collection is completed. Do not use this item to specify\n               information that can be specified using other _pd_calib_\n               items.'
124p55
125ssS'_pd_spec_size_equat'
126p56
127(dp57
128g4
129g27
130sg6
131g28
132sg8
133g29
134ssS'_pd_meas_counts_total'
135p58
136(dp59
137g4
138S'0:'
139p60
140sg6
141S'numb'
142p61
143sg8
144S'              Counts measured at the measurement point as a function of\n               angle, time, channel or some other variable (see\n               _pd_meas_2theta_ etc.).\n\n               The defined fields are:\n                 _pd_meas_counts_total, scattering from the specimen\n                   (with background, specimen mounting or container\n                   scattering included);\n                 _pd_meas_counts_background, scattering measured\n                   without a specimen, specimen mounting etc., often\n                   referred to as the instrument background;\n                 _pd_meas_counts_container, the specimen container or\n                   mounting without a specimen, includes background;\n                 _pd_meas_counts_monitor, counts measured by an \n                   incident-beam monitor to calibrate the flux on the \n                   specimen.\n\n               Corrections for background, detector dead time etc.\n               should not have been made to these values. Instead use\n               _pd_proc_intensity_ for corrected diffractograms.\n\n               Note that counts-per-second values should be converted to\n               total counts. If the counting time varies for different\n               points, it may be included in the loop using\n               _pd_meas_step_count_time.\n\n               Standard uncertainties should not be quoted for these values.\n               If the standard uncertainties differ from the square root of\n               the number of counts, _pd_meas_intensity_ should be used.'
145p62
146ssS'_pd_calibration_conversion_eqn'
147p63
148(dp64
149g6
150S'char'
151p65
152sg8
153S'              The calibration function for converting a channel number\n               supplied in _pd_meas_detector_id for a position-sensitive\n               or energy-dispersive detector or the distance supplied in\n               _pd_meas_position to Q, energy, angle etc.\n               Use _pd_calib_std_external_ to define a pointer\n               to the file or data block containing the information used\n               to define this function.'
154p66
155ssS'_pd_meas_special_details'
156p67
157(dp68
158g6
159S'char'
160p69
161sg8
162S'              Special details of the diffraction measurement process.\n               Include information about source instability, degradation etc.\n               However, this item should not be used to record information\n               that can be specified in other _pd_meas_ entries.'
163p70
164ssS'_pd_calib_detector_response'
165p71
166(dp72
167g4
168S'0.0:'
169p73
170sg6
171S'numb'
172p74
173sg8
174S'              A value that indicates the relative sensitivity of each\n               detector. This can compensate for differences in electronics,\n               size and collimation. Usually, one detector or the mean for\n               all detectors will be assigned the value of 1.'
175p75
176ssS'_pd_calib_std_external_name'
177p76
178(dp77
179g6
180S'char'
181p78
182sg8
183S'              Identifies the data set used as an external standard for\n               the diffraction angle or the intensity calibrations.\n               *_name specifies the name of the material and\n               *_id the _pd_block_id for the CIF containing calibration\n               measurements. If more than one data set is used for\n               calibration, these fields may be looped.'
184p79
185ssS'_pd_meas_[pd]'
186p80
187(dp81
188g6
189S'null'
190p82
191sg8
192S'              This section contains the measured diffractogram and information\n               about the conditions used for the measurement of the diffraction \n               data set, prior to processing and application of correction\n               terms. While additional information may be added to the CIF\n               as data are processed and transported between laboratories\n               (possibly with the addition of a new _pd_block_id entry), the\n               information in this section of the CIF will rarely be changed\n               once data collection is complete.\n\n               Where possible, measurements in this section should have no\n               post-collection processing applied (normalizations, corrections,\n               smoothing, zero-offset corrections etc.). Such corrected\n               measurements should be recorded in the _pd_proc_ section.\n\n               Data sets that are measured as counts, where a standard\n               uncertainty can be considered equivalent to the standard\n               deviation and where the standard deviation can be estimated\n               as the square root of the number of counts recorded, should\n               use the _pd_meas_counts_ fields. All other intensity values\n               should be recorded using _pd_meas_intensity_.'
193p83
194ssS'_pd_refln_phase_id'
195p84
196(dp85
197g6
198S'char'
199p86
200sg8
201S'              Code which identifies the crystal phase associated with this\n               reflection. This code must match a _pd_phase_id code.'
202p87
203ssS'_pd_instr_location'
204p88
205(dp89
206g6
207S'char'
208p90
209sg8
210S"              The name and location of the instrument where measurements\n               were made. This is used primarily to identify data sets\n               measured away from the author's home facility, at shared\n               resources such as a reactor or spallation source."
211p91
212ssS'_pd_instr_divg_ax_mono/spec'
213p92
214(dp93
215g4
216S'0.0:'
217p94
218sg6
219S'numb'
220p95
221sg8
222S'              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument.\n               Values are the maximum divergence angles in\n               degrees, as limited by slits or beamline optics\n               other than Soller slits (see _pd_instr_soller_ax_):\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and *_anal/detc \n               if there is no analyser in use.'
223p96
224ssS'_pd_instr_divg_ax_src/spec'
225p97
226(dp98
227g4
228g94
229sg6
230g95
231sg8
232g96
233ssS'_pd_proc_2theta_range_max'
234p99
235(dp100
236g4
237S'-180.0:180.0'
238p101
239sg6
240S'numb'
241p102
242sg8
243S'              The range of 2\\q diffraction angles in degrees for the\n               measurement of intensities. These may be used in place of the\n               _pd_proc_2theta_corrected values, or in the case of white-beam\n               experiments it will define the fixed 2\\q value.'
244p103
245ssS'_pd_instr_soller_eq_src/spec'
246p104
247(dp105
248g4
249S'0.0:'
250p106
251sg6
252S'numb'
253p107
254sg8
255S'              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for\n               the instrument. Values are the maximum divergence angles in\n               degrees, as limited by Soller slits located thus:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and \n               *_anal/detc if there is no analyser in use.'
256p108
257ssS'_pd_proc_2theta_range_min'
258p109
259(dp110
260g4
261g101
262sg6
263g102
264sg8
265g103
266ssS'_pd_instr_cons_illum_flag'
267p111
268(dp112
269S'_enumeration'
270p113
271(lp114
272S'yes'
273p115
274aS'no'
275p116
276asg6
277S'char'
278p117
279sg8
280S"              Use 'yes' for instruments where the divergence slit is\n               \\q-compensated to yield a constant illumination length\n               (also see _pd_instr_cons_illum_len).\n\n               For other flat-plate instruments, where the illumination\n               length changes with 2\\q, specify 'no'. Note that\n               if the length is known, it may be specified using\n               _pd_instr_var_illum_len."
281p118
282ssS'_category_overview_[]'
283p119
284(dp120
285g6
286S'null'
287p121
288ssS'_pd_meas_point_id'
289p122
290(dp123
291g6
292S'char'
293p124
294sg8
295S'              Arbitrary label identifying a measured data point. Used to\n               identify a specific entry in a list of measured intensities.\n               The role of this identifier may be adopted by\n               _pd_data_point_id if measured, processed and calculated\n               intensity values are combined in a single list.'
296p125
297ssS'_pd_proc_info_author_fax'
298p126
299(dp127
300g6
301S'char'
302p128
303sg8
304S'               The fax number of the person who processed the data.\n                If there is more than one person, this will be looped with\n                _pd_proc_info_author_name. The recommended style is\n                the international dialing prefix, followed by the area code in\n                parentheses, followed by the local number with no spaces.'
305p129
306ssS'_pd_peak_method_[]'
307p130
308(dp131
309g6
310g121
311ssS'_pd_instr_var_illum_len'
312p132
313(dp133
314g4
315S'0.0:'
316p134
317sg6
318S'numb'
319p135
320sg8
321S'              Length of the specimen that is illuminated by the radiation\n               source (in millimetres) for instruments where\n               the illumination length varies with 2\\q (fixed\n               divergence slits). The _pd_instr_var_illum_len\n               values should be included in the same loop as the\n               intensity measurements (_pd_meas_).\n\n               See _pd_instr_cons_illum_len for instruments where\n               the divergence slit is \\q-compensated to yield a\n               constant illumination length.'
322p136
323ssS'_pd_instr_divg_eq_spec/detc'
324p137
325(dp138
326g4
327S'0.0:'
328p139
329sg6
330S'numb'
331p140
332sg8
333S'              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for\n               the instrument. Values are the maximum divergence angles in\n               degrees, as limited by slits or beamline optics\n               other than Soller slits (see _pd_instr_soller_eq_):\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and *_anal/detc \n               if there is no analyser in use.'
334p141
335ssS'_pd_calib_std_internal_name'
336p142
337(dp143
338g6
339S'char'
340p144
341sg8
342S'              Identity of material(s) used as an internal intensity standard.'
343p145
344ssS'_pd_instr_slit_eq_src/mono'
345p146
346(dp147
347g4
348S'0.0:'
349p148
350sg6
351S'numb'
352p149
353sg8
354S'              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for the\n               instrument as a slit width (as opposed to a divergence angle).\n               Values are the width of the slit (in millimetres) defining:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and \n               *_anal/detc if there is no analyser in use.'
355p150
356ssS'_pd_calc_intensity_net'
357p151
358(dp152
359g4
360S'0.0:'
361p153
362sg6
363S'numb'
364p154
365sg8
366S'              Intensity values for a computed diffractogram at\n               each angle setting. Values should be computed at the\n               same locations as the processed diffractogram, and thus\n               the numbers of points will be defined by\n               _pd_proc_number_of_points and point positions may\n               be defined using _pd_proc_2theta_range_ or\n               _pd_proc_2theta_corrected.\n\n               Use _pd_calc_intensity_net if the computed diffractogram\n               does not contain background or normalization corrections\n               and thus is specified on the same scale as the\n               _pd_proc_intensity_net values.\n\n               Use _pd_calc_intensity_total if the computed diffraction\n               pattern includes background or normalization corrections\n               (or both) and thus is specified on the same scale as the\n               observed intensities (_pd_meas_counts_ or _pd_meas_intensity_).\n\n               If an observed pattern is included, _pd_calc_intensity_\n               should be looped with either _pd_proc_intensity_net,\n               _pd_meas_counts_ or _pd_meas_intensity_.'
367p155
368ssS'_pd_meas_number_of_points'
369p156
370(dp157
371g4
372S'1:'
373p158
374sg6
375S'numb'
376p159
377sg8
378S'              The total number of points in the measured\n               diffractogram.'
379p160
380ssS'_pd_proc_point_id'
381p161
382(dp162
383g6
384S'char'
385p163
386sg8
387S'              Arbitrary label identifying a processed data point. Used to\n               identify a specific entry in a list of processed intensities.\n               The role of this identifier may be adopted by\n               _pd_data_point_id if measured, processed and calculated\n               intensity values are combined in a single list, or by\n               _pd_meas_point_id if measured and processed lists are\n               combined.'
388p164
389ssS'_pd_peak_id'
390p165
391(dp166
392g6
393S'char'
394p167
395sg8
396S'              An arbitrary code is assigned to each peak. Used to link with\n               _pd_refln_peak_id so that multiple hkl and/or phase\n               identifications can be assigned to a single peak.\n               Each peak will have a unique code. In cases\n               where two peaks are severely overlapped, it may be\n               desirable to list them as a single peak.\n\n               A peak ID must be included for every peak.'
397p168
398ssS'_pd_peak_d_spacing'
399p169
400(dp170
401g4
402S'0.0:'
403p171
404sg6
405S'numb'
406p172
407sg8
408S'              Peak position as a d-spacing in angstroms.'
409p173
410ssS'_pd_proc_ls_weight'
411p174
412(dp175
413g4
414S'0:'
415p176
416sg6
417S'numb'
418p177
419sg8
420S'              Weight applied to each profile point. These values\n               may be omitted if the weights are 1/u^2^, where\n               u is the s.u. for the _pd_proc_intensity_net values.\n\n               A weight value of zero is used to indicate a data\n               point not used for refinement (see\n               _pd_proc_info_excluded_regions).'
421p178
422ssS'_pd_calib_detector_id'
423p179
424(dp180
425g6
426S'char'
427p181
428sg8
429S'              A code which identifies the detector or channel number in a\n               position-sensitive, energy-dispersive or other multiple-detector\n               instrument. Note that this code should match the code name used\n               for _pd_meas_detector_id.'
430p182
431ssS'_pd_meas_info_[]'
432p183
433(dp184
434g6
435g121
436ssS'_pd_spec_[pd]'
437p185
438(dp186
439g6
440S'null'
441p187
442sg8
443S'              This section contains information about the specimen used\n               for measurement of the diffraction data set. Note that \n               information about the sample (the batch of material from which \n               the specimen was obtained) is specified in _pd_prep_.'
444p188
445ssS'_pd_char_particle_morphology'
446p189
447(dp190
448g6
449S'char'
450p191
451sg8
452S'              A description of the sample morphology and estimates for\n               particle sizes (before grinding/sieving, if noted by\n               _pd_spec_preparation). Include the method used for\n               these estimates (SEM, visual estimate etc.).'
453p192
454ssS'_pd_meas_angle_chi'
455p193
456(dp194
457g4
458S'-180.0:360.0'
459p195
460sg6
461S'numb'
462p196
463sg8
464S'              The diffractometer angles in degrees for an instrument with a\n               Euler circle. The definitions for these angles follow the\n               convention of International Tables for X-ray Crystallography\n               (1974), Vol. IV, p. 276.'
465p197
466ssS'_pd_meas_counts_container'
467p198
468(dp199
469g4
470g60
471sg6
472g61
473sg8
474g62
475ssS'_pd_proc_ls_profile_function'
476p200
477(dp201
478g6
479S'char'
480p202
481sg8
482S"              Description of the profile function used to\n               fit the data set. If a function form is used, it is\n               recommended that the actual equation in TeX, or a\n               programming language, is used to specify the function as\n               well as giving a description. Include the values used \n               for the profile-function coefficients and their s.u.'s."
483p203
484ssS'_pd_calc_intensity_total'
485p204
486(dp205
487g4
488g153
489sg6
490g154
491sg8
492g155
493ssS'_pd_instr_slit_eq_anal/detc'
494p206
495(dp207
496g4
497g148
498sg6
499g149
500sg8
501g150
502ssS'_pd_proc_info_author_phone'
503p208
504(dp209
505g6
506S'char'
507p210
508sg8
509S'               The telephone number of the person who processed the data.\n                If there is more than one person, this will be looped\n                with _pd_proc_info_author_name. The recommended style is\n                the international dialing prefix, followed by the area code in\n                parentheses, followed by the local number with no spaces.'
510p211
511ssS'_pd_meas_position'
512p212
513(dp213
514g6
515S'numb'
516p214
517sg8
518S'              A linear distance in millimetres corresponding to the\n               location where an intensity measurement is made.\n               Used for detectors where a distance measurement is made\n               as a direct observable, such as from a microdensitometer\n               trace from film or a strip chart recorder. This is an\n               alternative to _pd_meas_2theta_scan, which should only be\n               used for instruments that record intensities directly\n               against 2\\q. For instruments where the position scale\n               is nonlinear, the data item _pd_meas_detector_id should\n               be used to record positions.\n\n               Calibration information, such as angle offsets or a\n               function to convert this distance to a 2\\q angle\n               or d-space, should be supplied with the _pd_calib_ values.\n\n               Do not confuse this with the instrument geometry\n               descriptions given by _pd_instr_dist_.'
519p215
520ssS'_pd_meas_info_author_address'
521p216
522(dp217
523g6
524S'char'
525p218
526sg8
527S'              The address of the person who measured the data set. If there\n               is more than one person, this will be looped with\n               _pd_meas_info_author_name.'
528p219
529ssS'_pd_proc_info_[]'
530p220
531(dp221
532g6
533g121
534ssS'_pd_instr_dist_src/spec'
535p222
536(dp223
537g4
538S'0.0:'
539p224
540sg6
541S'numb'
542p225
543sg8
544S'              Specifies distances in millimetres for the instrument geometry:\n                 *_src/mono, the distance from the radiation source\n                     to the monochromator;\n                 *_mono/spec, the distance from the monochromator to\n                     the specimen;\n                 *_src/spec, the distance from the radiation source\n                     to the specimen;\n                 *_spec/anal, the distance from the specimen to the\n                     analyser;\n                 *_anal/detc, the distance from the analyser to the\n                     detector;\n                 *_spec/detc, the distance from the specimen to the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and \n               *_mono/spec if there is no monochromator in use, and \n               *_spec/detc is used in place of *_spec/anal and *_anal/detc \n               if there is no analyser in use.'
545p226
546ssS'_pd_char_colour'
547p227
548(dp228
549g6
550S'char'
551p229
552sg8
553S'              The colour of the material used for the measurement.\n               To facilitate more standardized use of names, the\n               following guidelines for colour naming developed by\n               Peter Bayliss for the International Centre for \n               Diffraction Data (ICDD) should be followed. Note that\n               combinations of descriptors are separated by an\n               underscore.\n\n               Allowed colours are:\n                 colourless, white, black, gray, brown, red, pink,\n                 orange, yellow, green, blue, violet.\n\n               Colours may be modified using prefixes of:\n                 light, dark, whitish, blackish, grayish, brownish,\n                 reddish, pinkish, orangish, yellowish, greenish, bluish.\n\n               Intermediate hues may be indicated with two colours:\n               e.g. blue_green or bluish_green.\n\n               For metallic materials, the term metallic may be added:\n               e.g. reddish_orange_metallic for copper.\n\n               The ICDD standard allows commas to be used for minerals\n               that occur with ranges of colours; however this usage is\n               not appropriate for the description of a single sample.'
554p230
555ssS'_pd_meas_2theta_fixed'
556p231
557(dp232
558g4
559S'-180.0:360.0'
560p233
561sg6
562S'numb'
563p234
564sg8
565S'              The 2\\q diffraction angle in degrees for measurements\n               in a white-beam fixed-angle experiment. For measurements\n               where 2\\q is scanned, see _pd_meas_2theta_scan or\n               _pd_meas_2theta_range_.'
566p235
567ssS'_pd_char_atten_coef_mu_calc'
568p236
569(dp237
570g4
571g17
572sg6
573g18
574sg8
575g19
576ssS'_pd_meas_angle_2theta'
577p238
578(dp239
579g4
580g195
581sg6
582g196
583sg8
584g197
585ssS'_pd_instr_soller_ax_mono/spec'
586p240
587(dp241
588g4
589g32
590sg6
591g33
592sg8
593g34
594ssS'_pd_spec_mount_mode'
595p242
596(dp243
597g113
598(lp244
599S'reflection'
600p245
601aS'transmission'
602p246
603asg6
604S'char'
605p247
606sg8
607S'              A code describing the beam path through the specimen.'
608p248
609ssS'_pd_proc_info_special_details'
610p249
611(dp250
612g6
613S'char'
614p251
615sg8
616S'              Detailed description of any non-routine processing steps\n               applied due to any irregularities in this particular data set.'
617p252
618ssS'_pd_peak_special_details'
619p253
620(dp254
621g6
622S'char'
623p255
624sg8
625S'              Detailed description of any non-routine processing steps\n               used for peak determination or other comments\n               related to the peak table that cannot be given elsewhere.'
626p256
627ssS'_pd_proc_ls_[pd]'
628p257
629(dp258
630g6
631S'null'
632p259
633sg8
634S'              This section is used to define parameters relevant to a\n               least-squares fit to a powder diffractogram, using a Rietveld\n               or other full-profile (e.g. Pawley or Le Bail methods) fit.\n\n               Note that values in this section refer to full-pattern fitting.\n               Use the appropriate items for single-crystal analyses from the\n               core CIF dictionary for structure refinements using diffraction\n               intensities estimated from a powder diffractogram by \n               pattern-decomposition methods. Also note that many entries in \n               the core _refine_ls_ entries may also be useful (for example\n               _refine_ls_shift/su_*).'
635p260
636ssS'_pd_meas_counts_monitor'
637p261
638(dp262
639g4
640g60
641sg6
642g61
643sg8
644g62
645ssS'_pd_instr_divg_eq_src/mono'
646p263
647(dp264
648g4
649g139
650sg6
651g140
652sg8
653g141
654ssS'_pd_instr_soller_ax_spec/anal'
655p265
656(dp266
657g4
658g32
659sg6
660g33
661sg8
662g34
663ssS'_pd_instr_soller_eq_mono/spec'
664p267
665(dp268
666g4
667g106
668sg6
669g107
670sg8
671g108
672ssS'_pd_instr_source_size_eq'
673p269
674(dp270
675g4
676S'0.0:'
677p271
678sg6
679S'numb'
680p272
681sg8
682S'              Axial and equatorial intrinsic dimensions\n               of the radiation source (in millimetres).\n               The perpendicular to the plane containing the incident\n               and scattered beam is the axial (*_ax) direction.'
683p273
684ssS'_pd_instr_dist_src/mono'
685p274
686(dp275
687g4
688g224
689sg6
690g225
691sg8
692g226
693ssS'_pd_proc_ls_prof_R_factor'
694p276
695(dp277
696g4
697S'0.0:'
698p278
699sg6
700S'numb'
701p279
702sg8
703S'              Rietveld/profile fit R factors.\n\n               Note that the R factor computed for Rietveld refinements\n               using the extracted reflection intensity values (often\n               called the Rietveld or Bragg R factor, R~B~) is not properly\n               a profile R factor. This R factor may be specified using\n               _refine_ls_R_I_factor. (Some authors report\n               _refine_ls_R_Fsqd_factor or _refine_ls_R_factor_all\n               as the Rietveld or Bragg R factor. While it is appropriate\n               to compute and report any or all of these R factors,\n               the names "Rietveld or Bragg R factor" refer strictly to\n               _refine_ls_R_I_factor.)\n\n              _pd_proc_ls_prof_R_factor, often called R~p~, is an\n                unweighted fitness metric for the agreement between the\n                observed and computed diffraction patterns.\n                   R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) |\n                          / sum~i~ ( I~obs~(i) )\n              _pd_proc_ls_prof_wR_factor, often called R~wp~, is a\n                weighted fitness metric for the agreement between the\n                observed and computed diffraction patterns.\n                  R~wp~ = SQRT {\n                           sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )\n                           / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }\n\n              _pd_proc_ls_prof_wR_expected, sometimes called the\n                theoretical R~wp~ or R~exp~, is a weighted fitness metric for\n                the statistical precision of the data set. For an idealized fit,\n                where all deviations between the observed intensities and\n                those computed from the model are due to statistical\n                fluctuations, the observed R~wp~ should match the expected\n                R factor. In reality, R~wp~ will always be higher than\n                R~exp~.\n                  R~exp~ = SQRT {\n                                 (n - p)  / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }\n\n                Note that in the above equations,\n                   w(i) is the weight for the ith data point (see\n                        _pd_proc_ls_weight).\n                   I~obs~(i) is the observed intensity for the ith data\n                        point, sometimes referred to as y~i~(obs) or\n                        y~oi~. (See _pd_meas_counts_total,\n                        _pd_meas_intensity_total or _pd_proc_intensity_total.)\n                   I~calc~(i) is the computed intensity for the ith data\n                        point with background and other corrections\n                        applied to match the scale of the observed data set,\n                        sometimes referred to as y~i~(calc) or\n                        y~ci~. (See _pd_calc_intensity_total.)\n                   n is the total number of data points (see\n                        _pd_proc_number_of_points) less the number of\n                        data points excluded from the refinement.\n                   p is the total number of refined parameters.'
704p280
705ssS'_pd_refln_wavelength_id'
706p281
707(dp282
708g6
709S'char'
710p283
711sg8
712S'              Code which identifies the wavelength associated with the\n               reflection and the peak pointed to by _pd_refln_peak_id.\n               This code must match a _diffrn_radiation_wavelength_id code.'
713p284
714ssS'_pd_proc_[pd]'
715p285
716(dp286
717g6
718S'null'
719p287
720sg8
721S'              This section contains the diffraction data set after processing\n               and application of correction terms. If the data set is\n               reprocessed, this section may be replaced (with the addition of\n               a new _pd_block_id entry).'
722p288
723ssS'_pd_instr_monochr_pre_spec'
724p289
725(dp290
726g6
727S'char'
728p291
729sg8
730S"              Indicates the method used to obtain monochromatic radiation.\n               Use _pd_instr_monochr_pre_spec to describe the primary beam\n               monochromator (pre-specimen monochromation). Use\n               _pd_instr_monochr_post_spec to specify the\n               post-diffraction analyser (post-specimen monochromation).\n\n               When a monochromator crystal is used, the material and the\n               indices of the Bragg reflection are specified.\n\n               Note that monochromators may have either 'parallel' or\n               'antiparallel' orientation. It is assumed that the\n               geometry is parallel unless specified otherwise.\n               In a parallel geometry, the position of the monochromator\n               allows the incident beam and the final post-specimen\n               and post-monochromator beam to be as close to parallel\n               as possible. In a parallel geometry, the diffracting\n               planes in the specimen and monochromator will be parallel\n               when 2\\q~monochromator~ is equal to 2\\q~specimen~.\n               For further discussion see R. Jenkins & R. Snyder (1996).\n               Introduction to X-ray Powder Diffraction, \n               pp. 164-165. New York: Wiley."
731p292
732ssS'_pd_meas_info_author_name'
733p293
734(dp294
735g6
736S'char'
737p295
738sg8
739S'              The name of the person who measured the data set. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first name(s) or initial(s).\n               For more than one person use a loop to specify multiple values.'
740p296
741ssS'_pd_instr_cons_illum_len'
742p297
743(dp298
744g4
745S'0.0:'
746p299
747sg6
748S'numb'
749p300
750sg8
751S'              Length of the specimen that is illuminated by the radiation\n               source (in millimetres).\n\n               Use _pd_instr_cons_illum_len for instruments where\n               the illumination length does not vary with 2\\q, by\n               adjustment of the divergence slits (sometimes known\n               as \\q-compensated slits).\n               Use _pd_instr_var_illum_len for instruments where\n               the illuminated length of the specimen has been \n               characterized as a function of 2\\q, most commonly true\n               with a fixed divergence slit.'
752p301
753ssS'_pd_proc_wavelength'
754p302
755(dp303
756g4
757S'0.0:'
758p304
759sg6
760S'numb'
761p305
762sg8
763S'              Wavelength in angstroms for the incident radiation as\n               computed from secondary calibration information. This will\n               be most appropriate for time-of-flight and synchrotron\n               measurements. This will be a single value for\n               continuous-wavelength methods or may vary for each data point\n               and be looped with the intensity values for energy-dispersive\n               measurements.'
764p306
765ssS'_pd_spec_description'
766p307
767(dp308
768g6
769S'char'
770p309
771sg8
772S'               A description of the specimen, such as the source of the\n                specimen, identification of standards, mixtures etc.'
773p310
774ssS'_pd_instr_divg_eq_src/spec'
775p311
776(dp312
777g4
778g139
779sg6
780g140
781sg8
782g141
783ssS'_pd_proc_info_excluded_regions'
784p313
785(dp314
786g6
787S'char'
788p315
789sg8
790S'              Description of regions in the diffractogram excluded\n               from processing along with a justification of why the\n               data points were not used.'
791p316
792ssS'_pd_meas_rocking_angle'
793p317
794(dp318
795g4
796S'0:360.0'
797p319
798sg6
799S'numb'
800p320
801sg8
802S'              The angular range in degrees through which a sample is rotated\n               or oscillated during a measurement step\n               (see _pd_meas_rocking_axis).'
803p321
804ssS'_pd_proc_intensity_bkg_fix'
805p322
806(dp323
807g4
808g45
809sg6
810g46
811sg8
812g47
813ssS'_pd_spec_size_axial'
814p324
815(dp325
816g4
817g27
818sg6
819g28
820sg8
821g29
822ssS'_pd_calib_2theta_offset'
823p326
824(dp327
825g4
826S'-180.0:180.0'
827p328
828sg6
829S'numb'
830p329
831sg8
832S'              _pd_calib_2theta_offset defines an offset angle (in degrees)\n               used to calibrate 2\\q (as defined in _pd_meas_2theta_).\n               Calibration is done by adding the offset:\n\n                    2\\q~calibrated~ = 2\\q~measured~ + 2\\q~offset~\n\n               For cases where the _pd_calib_2theta_offset value is\n               not a constant, but rather varies with 2\\q, a set\n               of offset values can be supplied in a loop. In this case,\n               the value where the offset has been determined can be\n               specified as _pd_calib_2theta_off_point. Alternatively, a\n               range where the offset is applicable can be specified using\n               _pd_calib_2theta_off_min and _pd_calib_2theta_off_max.'
833p330
834ssS'_pd_phase_[pd]'
835p331
836(dp332
837g6
838S'null'
839p333
840sg8
841S'              This section contains a description of the crystalline phases\n               contributing to the powder diffraction data set. Note that if\n               multiple-phase Rietveld or other structural analysis is\n               performed, the structural results will be placed in different\n               data blocks, using CIF entries from the core CIF dictionary.\n\n               The _pd_phase_block_id entry points to the CIF block with\n               structural parameters for each crystalline phase. The\n               _pd_phase_id serves to link to _pd_refln_phase_id, which is\n               used to label peaks by phase.'
842p334
843ssS'_pd_peak_wavelength_id'
844p335
845(dp336
846g6
847S'char'
848p337
849sg8
850S'              Code identifying the wavelength appropriate for this peak\n               from the wavelengths in the _diffrn_radiation_ list.\n               (See _diffrn_radiation_wavelength_id.) Most commonly used\n               to distinguish K\\a~1~ peaks from K\\a~2~ or to designate\n               where K\\a~1~ and K\\a~2~ peaks cannot be resolved. For\n               complex peak tables with multiple superimposed peaks,\n               specify wavelengths in the reflection table using\n               _pd_refln_wavelength_id rather than identifying peaks by\n               wavelength.'
851p338
852ssS'_pd_instr_beam_size_ax'
853p339
854(dp340
855g4
856S'0.0:'
857p341
858sg6
859S'numb'
860p342
861sg8
862S'              Axial and equatorial dimensions of the radiation beam\n               at the specimen position (in millimetres).\n               The perpendicular to the plane containing the incident\n               and scattered beam is the axial (*_ax) direction.'
863p343
864ssS'_pd_instr_divg_eq_anal/detc'
865p344
866(dp345
867g4
868g139
869sg6
870g140
871sg8
872g141
873ssS'_pd_meas_rocking_axis'
874p346
875(dp347
876g113
877(lp348
878S'chi'
879p349
880aS'omega'
881p350
882aS'phi'
883p351
884asg6
885S'char'
886p352
887sg8
888S'              Description of the axis (or axes) used to rotate or rock the\n               specimen for better randomization of crystallites\n               (see _pd_meas_rocking_angle).'
889p353
890ssS'_pd_proc_intensity_net'
891p354
892(dp355
893g4
894g45
895sg6
896g46
897sg8
898g47
899ssS'_pd_instr_divg_ax_spec/detc'
900p356
901(dp357
902g4
903g94
904sg6
905g95
906sg8
907g96
908ssS'_pd_instr_dist_spec/anal'
909p358
910(dp359
911g4
912g224
913sg6
914g225
915sg8
916g226
917ssS'_pd_calc_[pd]'
918p360
919(dp361
920g6
921S'null'
922p362
923sg8
924S'              This section is used for storing a computed diffractogram trace.\n               This may be a simulated powder pattern for a material from a\n               program such as LAZY/PULVERIX or the computed intensities from a\n               Rietveld refinement.'
925p363
926ssS'_pd_proc_intensity_total'
927p364
928(dp365
929g4
930g45
931sg6
932g46
933sg8
934g47
935ssS'_pd_proc_ls_prof_wR_expected'
936p366
937(dp367
938g4
939g278
940sg6
941g279
942sg8
943g280
944ssS'_pd_prep_temperature'
945p368
946(dp369
947g4
948S'0.0:'
949p370
950sg6
951S'numb'
952p371
953sg8
954S'              Preparation temperature of the sample in kelvins. This is\n               particularly important for materials which are metastable\n               at the measurement temperature, _diffrn_ambient_temperature.'
955p372
956ssS'_pd_prep_pressure'
957p373
958(dp374
959g4
960S'0.0:'
961p375
962sg6
963S'numb'
964p376
965sg8
966S'              Preparation pressure of the sample in kilopascals. This\n               is particularly important for materials which are metastable\n               at the measurement pressure, _diffrn_ambient_pressure.'
967p377
968ssS'_pd_instr_divg_ax_src/mono'
969p378
970(dp379
971g4
972g94
973sg6
974g95
975sg8
976g96
977ssS'_pd_meas_detector_id'
978p380
979(dp381
980g6
981S'char'
982p382
983sg8
984S"              A code or number which identifies the measuring detector or\n               channel number in a position-sensitive, energy-dispersive\n               or other multiple-detector instrument.\n\n               Calibration information, such as angle offsets or\n               a calibration function to convert channel numbers\n               to Q, energy, wavelength, angle etc. should\n               be described with _pd_calib_ values. If\n               _pd_calibration_conversion_eqn is used, the detector ID's\n               should be the number to be used in the equation."
985p383
986ssS'_pd_instr_slit_eq_mono/spec'
987p384
988(dp385
989g4
990g148
991sg6
992g149
993sg8
994g150
995ssS'_pd_phase_block_id'
996p386
997(dp387
998g6
999S'char'
1000p388
1001sg8
1002S'              A block ID code identifying the phase contributing to\n               the diffraction peak. The data block containing the\n               crystallographic information for this phase will be\n               identified with a _pd_block_id code matching the\n               code in _pd_phase_block_id.'
1003p389
1004ssS'_pd_meas_info_author_fax'
1005p390
1006(dp391
1007g6
1008S'char'
1009p392
1010sg8
1011S'              The fax number of the person who measured the data set. If\n               there is more than one person, this will be looped with\n               _pd_meas_info_author_name. The recommended style is\n               the international dialing prefix, followed by the area code in\n               parentheses, followed by the local number with no spaces.'
1012p393
1013ssS'_pd_instr_2theta_monochr_pre'
1014p394
1015(dp395
1016g4
1017S'-180.0:180.0'
1018p396
1019sg6
1020S'numb'
1021p397
1022sg8
1023S'              The 2\\q angle for a pre-specimen or post-specimen\n               monochromator (see _pd_instr_monochr_pre_spec and\n               _pd_instr_monochr_post_spec).'
1024p398
1025ssS'_pd_instr_geometry'
1026p399
1027(dp400
1028g6
1029S'char'
1030p401
1031sg8
1032S'              A description of the diffractometer type or geometry.'
1033p402
1034ssS'_pd_instr_[pd]'
1035p403
1036(dp404
1037g6
1038S'null'
1039p405
1040sg8
1041S'              This section contains information relevant to the instrument\n               used for the diffraction measurement. For most laboratories,\n               very little of this information will change, so a standard file\n               may be prepared and included with each data set.\n\n               Note that several definitions in the core CIF dictionary\n               are relevant here. For example, use:\n                 _diffrn_radiation_wavelength for the source wavelength,\n                 _diffrn_radiation_type for the X-ray wavelength type,\n                 _diffrn_source for the radiation source,\n                 _diffrn_radiation_polarisn_ratio for the source polarization,\n                 _diffrn_radiation_probe for the radiation type.\n               For data sets measured with partially monochromatized radiation,\n               for example, where both K\\a~1~ and K\\a~2~ are present, it is\n               important that all wavelengths present are included in a\n               loop_ using _diffrn_radiation_wavelength to define the \n               wavelength and _diffrn_radiation_wavelength_wt to define the \n               relative intensity of that wavelength. It is required that \n               _diffrn_radiation_wavelength_id also be present in the \n               wavelength loop. It may also be useful to\n               create a "dummy" ID to use for labelling\n               peaks/reflections where the K\\a~1~ and K\\a~2~ wavelengths are\n               not resolved. Set _diffrn_radiation_wavelength_wt to be 0 for\n               such a dummy ID.\n\n               In the _pd_instr_ definitions, the term monochromator refers\n               to a primary beam (pre-specimen) monochromator and the term\n               analyser refers to post-diffraction (post-specimen)\n               monochromator.  The analyser may be fixed for specific\n               wavelength or may be capable of being scanned.\n\n               For multiple-detector instruments it may be necessary to loop the\n               *_anal/detc or *_spec/detc values (for  _pd_instr_dist_,\n               _pd_instr_divg_, _pd_instr_slit_ and  _pd_instr_soller_) with\n               the detector ID\'s (_pd_calib_detector_id).\n\n               It is strongly recommended that the core dictionary term\n               _diffrn_radiation_probe (specifying the nature of the radiation\n               used) is employed for all data sets.'
1042p406
1043ssS'_pd_proc_ls_peak_cutoff'
1044p407
1045(dp408
1046g6
1047S'numb'
1048p409
1049sg8
1050S'              Describes where peak-intensity computation is\n               discontinued as a fraction of the intensity of the\n               peak at maximum. Thus for a value of 0.005, the\n               tails of a diffraction peak are neglected\n               after the intensity has dropped below 0.5% of the\n               diffraction intensity at the maximum.'
1051p410
1052ssS'_pd_proc_energy_detection'
1053p411
1054(dp412
1055g4
1056S'0.0:'
1057p413
1058sg6
1059S'numb'
1060p414
1061sg8
1062S'              Incident energy in electronvolts of the source computed\n               from secondary calibration information (time-of-flight\n               and synchrotron data).\n               Detection energy in electronvolts selected by the analyser,\n               if not the same as the incident energy (triple-axis or \n               energy-dispersive data). This may be a single value or may \n               vary for each data point (triple-axis and time-of-flight data).'
1063p415
1064ssS'_pd_calc_point_id'
1065p416
1066(dp417
1067g6
1068S'char'
1069p418
1070sg8
1071S'              Arbitrary label identifying a calculated data point. Used to\n               identify a specific entry in a list of values forming the\n               calculated diffractogram. The role of this identifier may\n               be adopted by _pd_data_point_id if measured, processed and\n               calculated intensity values are combined in a single list.'
1072p419
1073ssS'_pd_meas_intensity_total'
1074p420
1075(dp421
1076g6
1077S'numb'
1078p422
1079sg8
1080S'              Intensity measurements at the measurement point (see\n               the definition of _pd_meas_2theta_).\n\n               The defined fields are:\n                 _pd_meas_intensity_total, scattering from the specimen\n                   (with background, specimen mounting or container\n                   scattering included);\n                 _pd_meas_intensity_background, scattering measured\n                   without a specimen, specimen mounting etc., often\n                   referred to as the instrument background;\n                 _pd_meas_intensity_container, the specimen container or\n                   mounting without a specimen, includes background;\n                 _pd_meas_intensity_monitor, intensity measured by an\n                   incident-beam monitor to calibrate the flux on the specimen.\n\n               Use these entries for measurements where intensity\n               values are not counts (use _pd_meas_counts_ for event-counting\n               measurements where the standard uncertainty is\n               estimated as the square root of the number of counts).\n\n               Corrections for background, detector dead time etc.,\n               should not have been made to these values. Instead use\n               _pd_proc_intensity_ for corrected diffractograms.\n\n               _pd_meas_units_of_intensity should be used to specify\n               the units of the intensity measurements.'
1081p423
1082ssS'_pd_calib_2theta_off_point'
1083p424
1084(dp425
1085g4
1086g328
1087sg6
1088g329
1089sg8
1090g330
1091ssS'_pd_phase_id'
1092p426
1093(dp427
1094g6
1095S'char'
1096p428
1097sg8
1098S'              A code for each crystal phase used to link with\n               _pd_refln_phase_id.'
1099p429
1100ssS'_pd_instr_dist_mono/spec'
1101p430
1102(dp431
1103g4
1104g224
1105sg6
1106g225
1107sg8
1108g226
1109ssS'_pd_refln_peak_id'
1110p432
1111(dp433
1112g6
1113S'char'
1114p434
1115sg8
1116S'              Code which identifies the powder diffraction peak that\n               contains the current reflection. This code must match a\n               _pd_peak_id code.'
1117p435
1118ssS'_pd_instr_soller_ax_anal/detc'
1119p436
1120(dp437
1121g4
1122g32
1123sg6
1124g33
1125sg8
1126g34
1127ssS'_pd_meas_units_of_intensity'
1128p438
1129(dp439
1130g6
1131S'char'
1132p440
1133sg8
1134S"              Units for intensity measurements when _pd_meas_intensity_\n               is used. Note that use of 'counts' or 'counts per second'\n               here is strongly discouraged: convert the intensity\n               measurements to counts and use _pd_meas_counts_ and\n               _pd_meas_step_count_time instead of _pd_meas_intensity_."
1135p441
1136ssS'_pd_prep_cool_rate'
1137p442
1138(dp443
1139g4
1140S'0.0:'
1141p444
1142sg6
1143S'numb'
1144p445
1145sg8
1146S'              Cooling rate in kelvins per minute for samples prepared\n               at high temperatures. If the cooling rate is not linear\n               or is unknown (e.g. quenched samples), it should be\n               described in _pd_prep_conditions instead.'
1147p446
1148ssS'_pd_spec_shape'
1149p447
1150(dp448
1151g113
1152(lp449
1153S'cylinder'
1154p450
1155aS'flat_sheet'
1156p451
1157aS'irregular'
1158p452
1159asg6
1160S'char'
1161p453
1162sg8
1163S'              A code describing the specimen shape.'
1164p454
1165ssS'_pd_proc_ls_special_details'
1166p455
1167(dp456
1168g6
1169S'char'
1170p457
1171sg8
1172S'              Additional characterization information relevant to\n               non-routine steps used for refinement of a structural model\n               that cannot be specified elsewhere.'
1173p458
1174ssS'_pd_peak_width_2theta'
1175p459
1176(dp460
1177g4
1178S'0.0:180.0'
1179p461
1180sg6
1181S'numb'
1182p462
1183sg8
1184S'              Peak width as full-width at half-maximum expressed as\n               a 2\\q value in degrees.'
1185p463
1186ssS'_pd_meas_angle_omega'
1187p464
1188(dp465
1189g4
1190g195
1191sg6
1192g196
1193sg8
1194g197
1195ssS'_pd_meas_2theta_range_max'
1196p466
1197(dp467
1198g4
1199S'-180.0:360.0'
1200p468
1201sg6
1202S'numb'
1203p469
1204sg8
1205S'              The range of 2\\q diffraction angles in degrees for the\n               measurement of intensities. These may be used in place of the\n               _pd_meas_2theta_scan values for data sets measured with a\n               constant step size.'
1206p470
1207ssS'_pd_instr_soller_ax_src/spec'
1208p471
1209(dp472
1210g4
1211g32
1212sg6
1213g33
1214sg8
1215g34
1216ssS'_pd_peak_width_d_spacing'
1217p473
1218(dp474
1219g4
1220S'0.0:'
1221p475
1222sg6
1223S'numb'
1224p476
1225sg8
1226S'              Peak width as full-width at half-maximum expressed as\n               a d-spacing in angstroms.'
1227p477
1228ssS'_pd_char_[pd]'
1229p478
1230(dp479
1231g6
1232S'null'
1233p480
1234sg8
1235S'   This section contains experimental (non-diffraction) information\n    relevant to the chemical and physical nature of the material.'
1236p481
1237ssS'_pd_block_diffractogram_id'
1238p482
1239(dp483
1240g6
1241S'char'
1242p484
1243sg8
1244S'              A block ID code (see _pd_block_id) that identifies\n               diffraction data contained in a data block other\n               than the current block. This will occur most frequently\n               when more than one set of diffraction data\n               is used for a structure determination. The data\n               block containing the diffraction data will contain\n               a _pd_block_id code matching the code in\n               _pd_block_diffractogram_id.'
1245p485
1246ssS'_pd_instr_source_size_ax'
1247p486
1248(dp487
1249g4
1250g271
1251sg6
1252g272
1253sg8
1254g273
1255ssS'_pd_meas_intensity_container'
1256p488
1257(dp489
1258g6
1259g422
1260sg8
1261g423
1262ssS'_pd_refln_[pd]'
1263p490
1264(dp491
1265g6
1266S'null'
1267p492
1268sg8
1269S"              This section provides a mechanism to identify each peak in the\n               peak-table section (_pd_peak_) with the phase(s) (_pd_phase_id)\n               and the reflection indices (_refln_index_) associated with the\n               peak.  There are no restrictions on the number of phases or\n               reflections associated with an observed peak. Reflections may\n               also be included that are not observed; use '.' for the\n               _pd_refln_peak_id."
1270p493
1271ssS'_pd_proc_intensity_bkg_calc'
1272p494
1273(dp495
1274g4
1275g45
1276sg6
1277g46
1278sg8
1279g47
1280ssS'_pd_instr_soller_eq_spec/anal'
1281p496
1282(dp497
1283g4
1284g106
1285sg6
1286g107
1287sg8
1288g108
1289ssS'_pd_char_special_details'
1290p498
1291(dp499
1292g6
1293S'char'
1294p500
1295sg8
1296S'              Additional characterization information relevant to the sample\n               or documentation of non-routine processing steps used\n               for characterization.'
1297p501
1298ssS'_pd_instr_monochr_post_spec'
1299p502
1300(dp503
1301g6
1302g291
1303sg8
1304g292
1305ssS'_pd_proc_info_author_address'
1306p504
1307(dp505
1308g6
1309S'char'
1310p506
1311sg8
1312S'               The address of the person who processed the data.\n                If there is more than one person, this will be looped with\n                _pd_proc_info_author_name.'
1313p507
1314ssS'_pd_meas_step_count_time'
1315p508
1316(dp509
1317g4
1318S'0.0:'
1319p510
1320sg6
1321S'numb'
1322p511
1323sg8
1324S'              The count time in seconds for each intensity measurement.\n               If this value varies for different intensity measurements,\n               then this item will be placed in the loop with the\n               diffraction measurements. If a single fixed value is used,\n               it may be recorded outside the loop.'
1325p512
1326ssS'_pd_meas_datetime_initiated'
1327p513
1328(dp514
1329g6
1330S'char'
1331p515
1332sg8
1333S"              The date and time of the data-set measurement. Entries follow\n               the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz'. Use\n               of seconds and a time zone is optional, but use of hours\n               and minutes is strongly encouraged. Where possible, give the\n               time when the measurement was started rather than when\n               it was completed."
1334p516
1335ssS'_pd_block_[pd]'
1336p517
1337(dp518
1338g6
1339S'null'
1340p519
1341sg8
1342S"              _pd_block_id is used to assign a unique ID code to a data block.\n               This code is then used for references between different blocks\n               (see _pd_block_diffractogram_id, _pd_calib_std_external_block_id\n               and _pd_phase_block_id).\n\n               Note that a data block may contain only a single diffraction\n               data set or information about a single crystalline phase. \n               However, a single diffraction measurement may yield structural \n               information on more than one phase, or a single structure \n               determination may use more than one data set. Alternatively, \n               results from a single data set, such as calibration parameters \n               from measurements of a standard, may be used for many subsequent \n               analyses. Through use of the ID code, a reference made between \n               data sets may be preserved when the file is exported from the \n               laboratory from which the CIF originated.\n\n               The ID code assigned to each data block should be unique with\n               respect to an ID code assigned for any other data block in the\n               world. The naming scheme chosen for the block-ID format is\n               designed to ensure uniqueness.\n\n               It is the responsibility of a data archive site or local\n               laboratory to create a catalogue of block ID's if that site\n               wishes to resolve these references."
1343p520
1344ssS'_pd_meas_info_author_email'
1345p521
1346(dp522
1347g6
1348S'char'
1349p523
1350sg8
1351S'              The e-mail address of the person who measured the data set. If\n               there is more than one person, this will be looped with\n               _pd_meas_info_author_name.'
1352p524
1353ssS'_pd_peak_pk_height'
1354p525
1355(dp526
1356g4
1357S'0.0:'
1358p527
1359sg6
1360S'numb'
1361p528
1362sg8
1363S"              The maximum intensity of the peak, either extrapolated\n               or the highest observed intensity value. The same\n               scaling is used for the _pd_proc_intensity_ values.\n               It is good practice to include s.u.'s for these values."
1364p529
1365ssS'_pd_calib_[pd]'
1366p530
1367(dp531
1368g6
1369S'null'
1370p532
1371sg8
1372S'              This section defines the parameters used for the calibration \n               of the instrument that are used directly or indirectly in the \n               interpretation of this data set. The information in this \n               section of the CIF should generally be written when the \n               intensities are first measured, but from then on should remain \n               unchanged. Loops may be used for calibration information that \n               differs by detector channel. The _pd_calibration_ items, \n               however, are never looped.'
1373p533
1374ssS'_pd_instr_dist_spec/detc'
1375p534
1376(dp535
1377g4
1378g224
1379sg6
1380g225
1381sg8
1382g226
1383ssS'_pd_instr_divg_ax_spec/anal'
1384p536
1385(dp537
1386g4
1387g94
1388sg6
1389g95
1390sg8
1391g96
1392ssS'_pd_meas_scan_method'
1393p538
1394(dp539
1395g113
1396(lp540
1397S'step'
1398p541
1399aS'cont'
1400p542
1401aS'tof'
1402p543
1403aS'disp'
1404p544
1405aS'fixed'
1406p545
1407asg6
1408S'char'
1409p546
1410sg8
1411S"              Code identifying the method for scanning reciprocal space.\n               The designation `fixed' should be used for measurements where\n               film, a stationary position-sensitive or area detector\n               or other non-moving detection mechanism is used to\n               measure diffraction intensities."
1412p547
1413sS'_enumeration_detail'
1414p548
1415(lp549
1416S'step scan'
1417p550
1418aS'continuous scan'
1419p551
1420aS'time of flight'
1421p552
1422aS'energy dispersive'
1423p553
1424aS'stationary detector'
1425p554
1426assS'_pd_instr_divg_ax_anal/detc'
1427p555
1428(dp556
1429g4
1430g94
1431sg6
1432g95
1433sg8
1434g96
1435ssS'_pd_block_id'
1436p557
1437(dp558
1438g6
1439S'char'
1440p559
1441sg8
1442S"              Used to assign a unique character string to a block.\n               Note that this code is not intended to be parsed; the\n               concatenation of several strings is used in order to\n               generate a string that can reasonably be expected to\n               be unique.\n\n               This code is assigned by the originator of the data set and\n               is used for references between different CIF blocks.\n               The ID will normally be created when the block is first\n               created. It is possible to loop more than one ID for a\n               block: if changes or additions are made to the\n               block later, a new ID may be assigned, but the original name\n               should be retained.\n\n               The format for the ID code is:\n                 <date-time>|<block_name>|<creator_name>|<instr_name>\n\n                <date-time>    is the date and time the CIF was created\n                               or modified.\n\n                <block_name>   is an arbitrary name assigned by the\n                               originator of the data set. It will\n                               usually match the name of the phase\n                               and possibly the name of the current CIF\n                               data block (i.e. the string xxxx in a\n                               data_xxxx identifier). It may be a sample name.\n\n                <creator_name> is the name of the person who measured the\n                               diffractogram, or prepared or modified the CIF.\n\n                <instr_name>  is a unique name (as far as possible) for\n                               the data-collection instrument, preferably\n                               containing the instrument serial number for\n                               commercial instruments. It is also possible to\n                               use the Internet name or address for the\n                               instrument computer as a unique name.\n\n               As blocks are created in a CIF, the original sample identifier\n               (i.e. <block_name>) should be retained, but the <creator_name>\n               may be changed and the <date-time> will always change.\n               The <date-time> will usually match either the\n               _pd_meas_datetime_initiated or the _pd_proc_info_datetime\n               entry.\n\n               Within each section of the code, the following characters\n               may be used:\n                             A-Z a-z 0-9 # & * . : , - _ + / ( ) \\ [ ]\n\n               The sections are separated with vertical rules '|' which are\n               not allowed within the sections. Blank spaces may also\n               not be used.  Capitalization may be used within the ID code\n               but should not be considered significant - searches for\n               data-set ID names should be case-insensitive.\n\n               Date-time entries are in the standard CIF format\n               'yyyy-mm-ddThh:mm:ss+zz' Use of seconds and a time zone\n               is optional, but use of hours and minutes is strongly\n               encouraged as this will help ensure that the ID code is unique.\n\n               An archive site that wishes to make CIFs available via\n               the web may substitute the URL for the file containing the\n               appropriate block for the final two sections of the ID\n               (<creator_name> and <instr_name>). Note that this should\n               not be done unless the archive site is prepared to keep the\n               file available online indefinitely."
1443p560
1444ssS'_pd_proc_number_of_points'
1445p561
1446(dp562
1447g4
1448S'1:'
1449p563
1450sg6
1451S'numb'
1452p564
1453sg8
1454S'              The total number of data points in the processed diffractogram.'
1455p565
1456ssS'_pd_meas_2theta_range_inc'
1457p566
1458(dp567
1459g4
1460g468
1461sg6
1462g469
1463sg8
1464g470
1465ssS'_pd_spec_orientation'
1466p568
1467(dp569
1468g113
1469(lp570
1470S'horizontal'
1471p571
1472aS'vertical'
1473p572
1474aS'both'
1475p573
1476asg6
1477S'char'
1478p574
1479sg8
1480S"              The orientation of the \\w (\\q) and 2\\q axis.\n               Note that this axis is parallel to the specimen axial axis\n               and perpendicular to the plane containing the incident and\n               scattered beams.\n\n               Thus for a horizontal orientation, scattering\n               measurements are made in a plane perpendicular to the\n               ground (the 2\\q axis is parallel to the ground);\n               for vertical orientation, scattering measurements are\n               made in a plane parallel with the ground (the 2\\q axis\n               is perpendicular to the ground). `Both' is appropriate for\n               experiments where measurements are made in both planes,\n               for example using two-dimensional detectors."
1481p575
1482ssS'_pd_calibration_[]'
1483p576
1484(dp577
1485g6
1486g121
1487ssS'_pd_instr_slit_ax_src/spec'
1488p578
1489(dp579
1490g4
1491g22
1492sg6
1493g23
1494sg8
1495g24
1496ssS'_pd_proc_2theta_range_inc'
1497p580
1498(dp581
1499g4
1500g101
1501sg6
1502g102
1503sg8
1504g103
1505ssS'_pd_spec_special_details'
1506p582
1507(dp583
1508g6
1509S'char'
1510p584
1511sg8
1512S'              Descriptive information about the specimen that cannot be\n               included in other data items.'
1513p585
1514ssS'_pd_meas_time_of_flight'
1515p586
1516(dp587
1517g4
1518S'0:'
1519p588
1520sg6
1521S'numb'
1522p589
1523sg8
1524S'              Measured time in microseconds for time-of-flight neutron\n               measurements. Note that the flight distance may be\n               specified using _pd_instr_dist_ values.'
1525p590
1526ssS'_pd_instr_divg_eq_mono/spec'
1527p591
1528(dp592
1529g4
1530g139
1531sg6
1532g140
1533sg8
1534g141
1535ssS'_pd_proc_info_author_name'
1536p593
1537(dp594
1538g6
1539S'char'
1540p595
1541sg8
1542S'               The name of the person who processed the data, if different\n                from the person(s) who measured the data set. The family\n                name(s), followed by a comma and including any dynastic\n                components, precedes the first name(s) or initial(s). For\n                more than one person use a loop to specify multiple values.'
1543p596
1544ssS'_pd_proc_info_author_email'
1545p597
1546(dp598
1547g6
1548S'char'
1549p599
1550sg8
1551S'               The e-mail address of the person who processed the\n                data.  If there is more than one person, this will be looped\n                with _pd_proc_info_author_name.'
1552p600
1553ssS'_pd_prep_[pd]'
1554p601
1555(dp602
1556g6
1557S'null'
1558p603
1559sg8
1560S'              This section contains descriptive information about how the\n               sample was prepared.'
1561p604
1562ssS'_pd_data_[pd]'
1563p605
1564(dp606
1565g6
1566S'null'
1567p607
1568sg8
1569S'              The PD_DATA category contains raw, processed and calculated\n               data points in a diffraction data set. In many cases, it is\n               convenient to tabulate calculated values against the\n               raw and processed measurements, and so the various\n               _pd_meas_, _pd_proc_ and _pd_calc_ data items belonging\n               to this category may be looped together. In some instances,\n               however, it makes more sense to maintain separate tables of\n               the data contributing to the measured and processed\n               diffractograms (for example, a profile may be calculated\n               at 2theta values different from those of the measured\n               data points). To facilitate the identification of equivalent\n               points in these separate tables, separate identifiers are\n               defined.'
1570p608
1571ssS'_pd_instr_slit_eq_spec/anal'
1572p609
1573(dp610
1574g4
1575g148
1576sg6
1577g149
1578sg8
1579g150
1580ssS'_pd_instr_slit_eq_src/spec'
1581p611
1582(dp612
1583g4
1584g148
1585sg6
1586g149
1587sg8
1588g150
1589ssS'_pd_instr_slit_eq_spec/detc'
1590p613
1591(dp614
1592g4
1593g148
1594sg6
1595g149
1596sg8
1597g150
1598ssS'_pd_meas_2theta_scan'
1599p615
1600(dp616
1601g4
1602S'-180.0:360.0'
1603p617
1604sg6
1605S'numb'
1606p618
1607sg8
1608S'              2\\q diffraction angle (in degrees) for intensity\n               points measured in a scanning method. The scan method used\n               (e.g. continuous or step scan) should be specified in\n               the item _pd_meas_scan_method. For fixed 2\\q (white-beam)\n               experiments, use _pd_meas_2theta_fixed. In the case of\n               continuous-scan data sets, the 2\\q value should be the\n               value at the midpoint of the counting period. Associated\n               with each _pd_meas_2theta_scan value will be\n               _pd_meas_counts_ items. The 2\\q values should\n               not be corrected for nonlinearity,\n               zero offset etc. Corrected values may be specified\n               using _pd_proc_2theta_corrected.\n\n               Note that for data sets collected with constant step size,\n               _pd_meas_2theta_range_ (*_min, *_max and *_inc) may be\n               used instead of _pd_meas_2theta_scan.'
1609p619
1610ssS'_pd_instr_divg_eq_spec/anal'
1611p620
1612(dp621
1613g4
1614g139
1615sg6
1616g140
1617sg8
1618g141
1619ssS'_pd_calib_2theta_off_max'
1620p622
1621(dp623
1622g4
1623g328
1624sg6
1625g329
1626sg8
1627g330
1628ssS'_pd_instr_soller_eq_anal/detc'
1629p624
1630(dp625
1631g4
1632g106
1633sg6
1634g107
1635sg8
1636g108
1637ssS'_pd_instr_dist_anal/detc'
1638p626
1639(dp627
1640g4
1641g224
1642sg6
1643g225
1644sg8
1645g226
1646ssS'_pd_calib_2theta_off_min'
1647p628
1648(dp629
1649g4
1650g328
1651sg6
1652g329
1653sg8
1654g330
1655ssS'_pd_instr_slit_ax_src/mono'
1656p630
1657(dp631
1658g4
1659g22
1660sg6
1661g23
1662sg8
1663g24
1664ssS'_pd_instr_beam_size_eq'
1665p632
1666(dp633
1667g4
1668g341
1669sg6
1670g342
1671sg8
1672g343
1673ssS'_pd_data_point_id'
1674p634
1675(dp635
1676g6
1677S'char'
1678p636
1679sg8
1680S'              Arbitrary label identifying an entry in the table of\n               diffractogram intensity values.'
1681p637
1682ssS'_pd_calib_std_internal_mass_%'
1683p638
1684(dp639
1685g4
1686S'0.0:100.0'
1687p640
1688sg6
1689S'numb'
1690p641
1691sg8
1692S'              Per cent presence of the internal standard specified by the\n               data item _pd_calib_std_internal_name expressed as 100 times\n               the ratio of the amount of standard added to the original\n               sample mass.'
1693p642
1694ssS'_pd_proc_info_data_reduction'
1695p643
1696(dp644
1697g6
1698S'char'
1699p645
1700sg8
1701S'              Description of the processing steps applied in the data-reduction\n               process (background subtraction, \\a-2 stripping, smoothing\n               etc.). Include details of the program(s) used etc.'
1702p646
1703ssS'_pd_instr_special_details'
1704p647
1705(dp648
1706g6
1707S'char'
1708p649
1709sg8
1710S'              A brief description of the instrument giving\n               details that cannot be given in other\n               _pd_instr_ entries.'
1711p650
1712ssS'_pd_proc_d_spacing'
1713p651
1714(dp652
1715g4
1716S'0.0:'
1717p653
1718sg6
1719S'numb'
1720p654
1721sg8
1722S"              d-spacing corresponding to an intensity point\n               from Bragg's law, d = \\l/(2 sin\\q), in units of angstroms."
1723p655
1724ssS'_pd_peak_2theta_centroid'
1725p656
1726(dp657
1727g4
1728g5
1729sg6
1730g7
1731sg8
1732g9
1733ssS'_pd_meas_info_author_phone'
1734p658
1735(dp659
1736g6
1737S'char'
1738p660
1739sg8
1740S'              The telephone number of the person who measured the data set.\n               If there is more than one person, this will be looped with\n               _pd_meas_info_author_name. The recommended style is\n               the international dialing prefix, followed by the area code in\n               parentheses, followed by the local number with no spaces.'
1741p661
1742ssS'_pd_meas_intensity_monitor'
1743p662
1744(dp663
1745g6
1746g422
1747sg8
1748g423
1749ssS'_pd_proc_energy_incident'
1750p664
1751(dp665
1752g4
1753g413
1754sg6
1755g414
1756sg8
1757g415
1758ssS'_pd_meas_angle_phi'
1759p666
1760(dp667
1761g4
1762g195
1763sg6
1764g196
1765sg8
1766g197
1767ssS'_pd_instr_soller_eq_src/mono'
1768p668
1769(dp669
1770g4
1771g106
1772sg6
1773g107
1774sg8
1775g108
1776ssS'_pd_proc_ls_pref_orient_corr'
1777p670
1778(dp671
1779g6
1780S'char'
1781p672
1782sg8
1783S"              Description of the preferred-orientation correction if\n               such a correction is used. Omitting this entry\n               implies that no preferred-orientation correction\n               has been used. If a function form is used, it is\n               recommended that the actual equation in TeX, or a\n               programming language, is used to specify the function as\n               well as a giving a description. Include the value(s) used \n               for the correction with s.u.'s."
1784p673
1785ssS'_pd_meas_counts_background'
1786p674
1787(dp675
1788g4
1789g60
1790sg6
1791g61
1792sg8
1793g62
1794ssS'_pd_instr_2theta_monochr_post'
1795p676
1796(dp677
1797g4
1798g396
1799sg6
1800g397
1801sg8
1802g398
1803ssS'_pd_instr_soller_eq_spec/detc'
1804p678
1805(dp679
1806g4
1807g106
1808sg6
1809g107
1810sg8
1811g108
1812ssS'_pd_phase_name'
1813p680
1814(dp681
1815g6
1816S'char'
1817p682
1818sg8
1819S'              The name of the crystal phase identified by _pd_phase_id.\n               It may be designated as unknown or by a structure type etc.'
1820p683
1821ssS'_pd_peak_intensity'
1822p684
1823(dp685
1824g4
1825S'0.0:'
1826p686
1827sg6
1828S'numb'
1829p687
1830sg8
1831S"              Integrated area for the peak, with the same scaling as\n               the _pd_proc_intensity_ values. It is good practice to\n               include s.u.'s for these values."
1832p688
1833ssS'_pd_calc_method'
1834p689
1835(dp690
1836g6
1837S'char'
1838p691
1839sg8
1840S'              A description of the method used for the calculation of\n               the intensities in _pd_calc_intensity_. If the pattern was\n               calculated from crystal structure data, the atom coordinates\n               and other crystallographic information should be included\n               using the core CIF _atom_site_ and _cell_ data items.'
1841p692
1842ssS'_pd_instr_slit_ax_spec/anal'
1843p693
1844(dp694
1845g4
1846g22
1847sg6
1848g23
1849sg8
1850g24
1851ssS'_pd_meas_2theta_range_min'
1852p695
1853(dp696
1854g4
1855g468
1856sg6
1857g469
1858sg8
1859g470
1860ssS'_pd_proc_ls_prof_wR_factor'
1861p697
1862(dp698
1863g4
1864g278
1865sg6
1866g279
1867sg8
1868g280
1869ssS'_pd_proc_2theta_corrected'
1870p699
1871(dp700
1872g4
1873S'-180.0:180.0'
1874p701
1875sg6
1876S'numb'
1877p702
1878sg8
1879S'              The 2\\q diffraction angle in degrees of an intensity\n               measurement where 2\\q is not constant. Used if\n               corrections such as for nonlinearity, zero offset etc.\n               have been applied to the _pd_meas_2theta_ values or if\n               2\\q values are computed. If the 2\\q values\n               are evenly spaced, _pd_proc_2theta_range_min,\n               _pd_proc_2theta_range_max and _pd_proc_2theta_range_inc\n               may be used to specify the 2\\q values.'
1880p703
1881ssS'_pd_instr_slit_ax_spec/detc'
1882p704
1883(dp705
1884g4
1885g22
1886sg6
1887g23
1888sg8
1889g24
1890ssS'_pd_calib_std_external_block_id'
1891p706
1892(dp707
1893g6
1894g78
1895sg8
1896g79
1897ssS'_pd_proc_info_datetime'
1898p708
1899(dp709
1900g6
1901S'char'
1902p710
1903sg8
1904S"              Date(s) and time(s) when the data set was processed.\n               May be looped if multiple processing steps were used.\n\n               Dates and times should be specified in the standard CIF\n               format 'yyyy-mm-ddThh:mm:ss+zz'. Use of seconds and a\n               time zone is optional, but use of hours and minutes is\n               strongly encouraged."
1905p711
1906ssS'_pd_meas_method_[]'
1907p712
1908(dp713
1909g6
1910g121
1911ssS'_pd_spec_mounting'
1912p714
1913(dp715
1914g6
1915S'char'
1916p716
1917sg8
1918S'              A description of how the specimen is mounted.'
1919p717
1920ssS'_pd_instr_slit_ax_anal/detc'
1921p718
1922(dp719
1923g4
1924g22
1925sg6
1926g23
1927sg8
1928g24
1929ssS'_pd_instr_soller_ax_src/mono'
1930p720
1931(dp721
1932g4
1933g32
1934sg6
1935g33
1936sg8
1937g34
1938ssS'_pd_proc_recip_len_Q'
1939p722
1940(dp723
1941g4
1942S'0.0:'
1943p724
1944sg6
1945S'numb'
1946p725
1947sg8
1948S'              Length in reciprocal space (|Q|= 2\\p/d) corresponding to\n               an intensity point. Units are inverse angstroms.'
1949p726
1950ssS'_pd_meas_intensity_background'
1951p727
1952(dp728
1953g6
1954g422
1955sg8
1956g423
1957ssS'_refln_[]'
1958p729
1959(dp730
1960g6
1961g121
1962ssS'_pd_proc_intensity_norm'
1963p731
1964(dp732
1965g4
1966g45
1967sg6
1968g46
1969sg8
1970g47
1971ssS'_pd_prep_conditions'
1972p733
1973(dp734
1974g6
1975S'char'
1976p735
1977sg8
1978S'              A description of how the material was prepared\n               (reaction conditions etc.)'
1979p736
1980ss.
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