| 1 | (dp1 |
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| 2 | S'_pd_peak_2theta_maximum' |
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| 3 | p2 |
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| 4 | (dp3 |
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| 5 | S'_enumeration_range' |
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| 6 | p4 |
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| 7 | S'0.0:180.0' |
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| 8 | p5 |
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| 9 | sS'_type' |
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| 10 | p6 |
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| 11 | S'numb' |
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| 12 | p7 |
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| 13 | sS'_definition' |
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| 14 | p8 |
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| 15 | S' Position of the centroid and maximum of a peak as a\n 2\\q angle in degrees.' |
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| 16 | p9 |
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| 17 | ssS'_pd_phase_mass_%' |
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| 18 | p10 |
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| 19 | (dp11 |
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| 20 | g4 |
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| 21 | S'0.0:100.0' |
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| 22 | p12 |
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| 23 | sg6 |
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| 24 | S'numb' |
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| 25 | p13 |
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| 26 | sg8 |
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| 27 | S' 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.' |
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| 28 | p14 |
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| 29 | ssS'_pd_char_atten_coef_mu_obs' |
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| 30 | p15 |
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| 31 | (dp16 |
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| 32 | g4 |
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| 33 | S'0.0:' |
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| 34 | p17 |
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| 35 | sg6 |
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| 36 | S'numb' |
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| 37 | p18 |
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| 38 | sg8 |
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| 39 | S' 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.' |
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| 40 | p19 |
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| 41 | ssS'_pd_instr_slit_ax_mono/spec' |
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| 42 | p20 |
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| 43 | (dp21 |
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| 44 | g4 |
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| 45 | S'0.0:' |
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| 46 | p22 |
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| 47 | sg6 |
|---|
| 48 | S'numb' |
|---|
| 49 | p23 |
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| 50 | sg8 |
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| 51 | S' 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.' |
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| 52 | p24 |
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| 53 | ssS'_pd_spec_size_thick' |
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| 54 | p25 |
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| 55 | (dp26 |
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| 56 | g4 |
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| 57 | S'0.0:' |
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| 58 | p27 |
|---|
| 59 | sg6 |
|---|
| 60 | S'numb' |
|---|
| 61 | p28 |
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| 62 | sg8 |
|---|
| 63 | S' 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' |
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| 64 | p29 |
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| 65 | ssS'_pd_instr_soller_ax_spec/detc' |
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| 66 | p30 |
|---|
| 67 | (dp31 |
|---|
| 68 | g4 |
|---|
| 69 | S'0.0:' |
|---|
| 70 | p32 |
|---|
| 71 | sg6 |
|---|
| 72 | S'numb' |
|---|
| 73 | p33 |
|---|
| 74 | sg8 |
|---|
| 75 | S' 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.' |
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| 76 | p34 |
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| 77 | ssS'_pd_proc_ls_background_function' |
|---|
| 78 | p35 |
|---|
| 79 | (dp36 |
|---|
| 80 | g6 |
|---|
| 81 | S'char' |
|---|
| 82 | p37 |
|---|
| 83 | sg8 |
|---|
| 84 | S" 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." |
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| 85 | p38 |
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| 86 | ssS'_pd_spec_preparation' |
|---|
| 87 | p39 |
|---|
| 88 | (dp40 |
|---|
| 89 | g6 |
|---|
| 90 | S'char' |
|---|
| 91 | p41 |
|---|
| 92 | sg8 |
|---|
| 93 | S' 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.' |
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| 94 | p42 |
|---|
| 95 | ssS'_pd_proc_intensity_incident' |
|---|
| 96 | p43 |
|---|
| 97 | (dp44 |
|---|
| 98 | g4 |
|---|
| 99 | S'0.0:' |
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| 100 | p45 |
|---|
| 101 | sg6 |
|---|
| 102 | S'numb' |
|---|
| 103 | p46 |
|---|
| 104 | sg8 |
|---|
| 105 | S" _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." |
|---|
| 106 | p47 |
|---|
| 107 | ssS'_pd_peak_[pd]' |
|---|
| 108 | p48 |
|---|
| 109 | (dp49 |
|---|
| 110 | g6 |
|---|
| 111 | S'null' |
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| 112 | p50 |
|---|
| 113 | sg8 |
|---|
| 114 | S' 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.' |
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| 115 | p51 |
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| 116 | ssS'_pd_calibration_special_details' |
|---|
| 117 | p52 |
|---|
| 118 | (dp53 |
|---|
| 119 | g6 |
|---|
| 120 | S'char' |
|---|
| 121 | p54 |
|---|
| 122 | sg8 |
|---|
| 123 | S' 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.' |
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| 124 | p55 |
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| 125 | ssS'_pd_spec_size_equat' |
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| 126 | p56 |
|---|
| 127 | (dp57 |
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| 128 | g4 |
|---|
| 129 | g27 |
|---|
| 130 | sg6 |
|---|
| 131 | g28 |
|---|
| 132 | sg8 |
|---|
| 133 | g29 |
|---|
| 134 | ssS'_pd_meas_counts_total' |
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| 135 | p58 |
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| 136 | (dp59 |
|---|
| 137 | g4 |
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| 138 | S'0:' |
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| 139 | p60 |
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| 140 | sg6 |
|---|
| 141 | S'numb' |
|---|
| 142 | p61 |
|---|
| 143 | sg8 |
|---|
| 144 | S' 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.' |
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| 145 | p62 |
|---|
| 146 | ssS'_pd_calibration_conversion_eqn' |
|---|
| 147 | p63 |
|---|
| 148 | (dp64 |
|---|
| 149 | g6 |
|---|
| 150 | S'char' |
|---|
| 151 | p65 |
|---|
| 152 | sg8 |
|---|
| 153 | S' 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.' |
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| 154 | p66 |
|---|
| 155 | ssS'_pd_meas_special_details' |
|---|
| 156 | p67 |
|---|
| 157 | (dp68 |
|---|
| 158 | g6 |
|---|
| 159 | S'char' |
|---|
| 160 | p69 |
|---|
| 161 | sg8 |
|---|
| 162 | S' 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.' |
|---|
| 163 | p70 |
|---|
| 164 | ssS'_pd_calib_detector_response' |
|---|
| 165 | p71 |
|---|
| 166 | (dp72 |
|---|
| 167 | g4 |
|---|
| 168 | S'0.0:' |
|---|
| 169 | p73 |
|---|
| 170 | sg6 |
|---|
| 171 | S'numb' |
|---|
| 172 | p74 |
|---|
| 173 | sg8 |
|---|
| 174 | S' 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.' |
|---|
| 175 | p75 |
|---|
| 176 | ssS'_pd_calib_std_external_name' |
|---|
| 177 | p76 |
|---|
| 178 | (dp77 |
|---|
| 179 | g6 |
|---|
| 180 | S'char' |
|---|
| 181 | p78 |
|---|
| 182 | sg8 |
|---|
| 183 | S' 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.' |
|---|
| 184 | p79 |
|---|
| 185 | ssS'_pd_meas_[pd]' |
|---|
| 186 | p80 |
|---|
| 187 | (dp81 |
|---|
| 188 | g6 |
|---|
| 189 | S'null' |
|---|
| 190 | p82 |
|---|
| 191 | sg8 |
|---|
| 192 | S' 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_.' |
|---|
| 193 | p83 |
|---|
| 194 | ssS'_pd_refln_phase_id' |
|---|
| 195 | p84 |
|---|
| 196 | (dp85 |
|---|
| 197 | g6 |
|---|
| 198 | S'char' |
|---|
| 199 | p86 |
|---|
| 200 | sg8 |
|---|
| 201 | S' Code which identifies the crystal phase associated with this\n reflection. This code must match a _pd_phase_id code.' |
|---|
| 202 | p87 |
|---|
| 203 | ssS'_pd_instr_location' |
|---|
| 204 | p88 |
|---|
| 205 | (dp89 |
|---|
| 206 | g6 |
|---|
| 207 | S'char' |
|---|
| 208 | p90 |
|---|
| 209 | sg8 |
|---|
| 210 | S" 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." |
|---|
| 211 | p91 |
|---|
| 212 | ssS'_pd_instr_divg_ax_mono/spec' |
|---|
| 213 | p92 |
|---|
| 214 | (dp93 |
|---|
| 215 | g4 |
|---|
| 216 | S'0.0:' |
|---|
| 217 | p94 |
|---|
| 218 | sg6 |
|---|
| 219 | S'numb' |
|---|
| 220 | p95 |
|---|
| 221 | sg8 |
|---|
| 222 | S' 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.' |
|---|
| 223 | p96 |
|---|
| 224 | ssS'_pd_instr_divg_ax_src/spec' |
|---|
| 225 | p97 |
|---|
| 226 | (dp98 |
|---|
| 227 | g4 |
|---|
| 228 | g94 |
|---|
| 229 | sg6 |
|---|
| 230 | g95 |
|---|
| 231 | sg8 |
|---|
| 232 | g96 |
|---|
| 233 | ssS'_pd_proc_2theta_range_max' |
|---|
| 234 | p99 |
|---|
| 235 | (dp100 |
|---|
| 236 | g4 |
|---|
| 237 | S'-180.0:180.0' |
|---|
| 238 | p101 |
|---|
| 239 | sg6 |
|---|
| 240 | S'numb' |
|---|
| 241 | p102 |
|---|
| 242 | sg8 |
|---|
| 243 | S' 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.' |
|---|
| 244 | p103 |
|---|
| 245 | ssS'_pd_instr_soller_eq_src/spec' |
|---|
| 246 | p104 |
|---|
| 247 | (dp105 |
|---|
| 248 | g4 |
|---|
| 249 | S'0.0:' |
|---|
| 250 | p106 |
|---|
| 251 | sg6 |
|---|
| 252 | S'numb' |
|---|
| 253 | p107 |
|---|
| 254 | sg8 |
|---|
| 255 | S' 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.' |
|---|
| 256 | p108 |
|---|
| 257 | ssS'_pd_proc_2theta_range_min' |
|---|
| 258 | p109 |
|---|
| 259 | (dp110 |
|---|
| 260 | g4 |
|---|
| 261 | g101 |
|---|
| 262 | sg6 |
|---|
| 263 | g102 |
|---|
| 264 | sg8 |
|---|
| 265 | g103 |
|---|
| 266 | ssS'_pd_instr_cons_illum_flag' |
|---|
| 267 | p111 |
|---|
| 268 | (dp112 |
|---|
| 269 | S'_enumeration' |
|---|
| 270 | p113 |
|---|
| 271 | (lp114 |
|---|
| 272 | S'yes' |
|---|
| 273 | p115 |
|---|
| 274 | aS'no' |
|---|
| 275 | p116 |
|---|
| 276 | asg6 |
|---|
| 277 | S'char' |
|---|
| 278 | p117 |
|---|
| 279 | sg8 |
|---|
| 280 | S" 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." |
|---|
| 281 | p118 |
|---|
| 282 | ssS'_category_overview_[]' |
|---|
| 283 | p119 |
|---|
| 284 | (dp120 |
|---|
| 285 | g6 |
|---|
| 286 | S'null' |
|---|
| 287 | p121 |
|---|
| 288 | ssS'_pd_meas_point_id' |
|---|
| 289 | p122 |
|---|
| 290 | (dp123 |
|---|
| 291 | g6 |
|---|
| 292 | S'char' |
|---|
| 293 | p124 |
|---|
| 294 | sg8 |
|---|
| 295 | S' 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.' |
|---|
| 296 | p125 |
|---|
| 297 | ssS'_pd_proc_info_author_fax' |
|---|
| 298 | p126 |
|---|
| 299 | (dp127 |
|---|
| 300 | g6 |
|---|
| 301 | S'char' |
|---|
| 302 | p128 |
|---|
| 303 | sg8 |
|---|
| 304 | S' 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.' |
|---|
| 305 | p129 |
|---|
| 306 | ssS'_pd_peak_method_[]' |
|---|
| 307 | p130 |
|---|
| 308 | (dp131 |
|---|
| 309 | g6 |
|---|
| 310 | g121 |
|---|
| 311 | ssS'_pd_instr_var_illum_len' |
|---|
| 312 | p132 |
|---|
| 313 | (dp133 |
|---|
| 314 | g4 |
|---|
| 315 | S'0.0:' |
|---|
| 316 | p134 |
|---|
| 317 | sg6 |
|---|
| 318 | S'numb' |
|---|
| 319 | p135 |
|---|
| 320 | sg8 |
|---|
| 321 | S' 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.' |
|---|
| 322 | p136 |
|---|
| 323 | ssS'_pd_instr_divg_eq_spec/detc' |
|---|
| 324 | p137 |
|---|
| 325 | (dp138 |
|---|
| 326 | g4 |
|---|
| 327 | S'0.0:' |
|---|
| 328 | p139 |
|---|
| 329 | sg6 |
|---|
| 330 | S'numb' |
|---|
| 331 | p140 |
|---|
| 332 | sg8 |
|---|
| 333 | S' 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.' |
|---|
| 334 | p141 |
|---|
| 335 | ssS'_pd_calib_std_internal_name' |
|---|
| 336 | p142 |
|---|
| 337 | (dp143 |
|---|
| 338 | g6 |
|---|
| 339 | S'char' |
|---|
| 340 | p144 |
|---|
| 341 | sg8 |
|---|
| 342 | S' Identity of material(s) used as an internal intensity standard.' |
|---|
| 343 | p145 |
|---|
| 344 | ssS'_pd_instr_slit_eq_src/mono' |
|---|
| 345 | p146 |
|---|
| 346 | (dp147 |
|---|
| 347 | g4 |
|---|
| 348 | S'0.0:' |
|---|
| 349 | p148 |
|---|
| 350 | sg6 |
|---|
| 351 | S'numb' |
|---|
| 352 | p149 |
|---|
| 353 | sg8 |
|---|
| 354 | S' 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.' |
|---|
| 355 | p150 |
|---|
| 356 | ssS'_pd_calc_intensity_net' |
|---|
| 357 | p151 |
|---|
| 358 | (dp152 |
|---|
| 359 | g4 |
|---|
| 360 | S'0.0:' |
|---|
| 361 | p153 |
|---|
| 362 | sg6 |
|---|
| 363 | S'numb' |
|---|
| 364 | p154 |
|---|
| 365 | sg8 |
|---|
| 366 | S' 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_.' |
|---|
| 367 | p155 |
|---|
| 368 | ssS'_pd_meas_number_of_points' |
|---|
| 369 | p156 |
|---|
| 370 | (dp157 |
|---|
| 371 | g4 |
|---|
| 372 | S'1:' |
|---|
| 373 | p158 |
|---|
| 374 | sg6 |
|---|
| 375 | S'numb' |
|---|
| 376 | p159 |
|---|
| 377 | sg8 |
|---|
| 378 | S' The total number of points in the measured\n diffractogram.' |
|---|
| 379 | p160 |
|---|
| 380 | ssS'_pd_proc_point_id' |
|---|
| 381 | p161 |
|---|
| 382 | (dp162 |
|---|
| 383 | g6 |
|---|
| 384 | S'char' |
|---|
| 385 | p163 |
|---|
| 386 | sg8 |
|---|
| 387 | S' 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.' |
|---|
| 388 | p164 |
|---|
| 389 | ssS'_pd_peak_id' |
|---|
| 390 | p165 |
|---|
| 391 | (dp166 |
|---|
| 392 | g6 |
|---|
| 393 | S'char' |
|---|
| 394 | p167 |
|---|
| 395 | sg8 |
|---|
| 396 | S' 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.' |
|---|
| 397 | p168 |
|---|
| 398 | ssS'_pd_peak_d_spacing' |
|---|
| 399 | p169 |
|---|
| 400 | (dp170 |
|---|
| 401 | g4 |
|---|
| 402 | S'0.0:' |
|---|
| 403 | p171 |
|---|
| 404 | sg6 |
|---|
| 405 | S'numb' |
|---|
| 406 | p172 |
|---|
| 407 | sg8 |
|---|
| 408 | S' Peak position as a d-spacing in angstroms.' |
|---|
| 409 | p173 |
|---|
| 410 | ssS'_pd_proc_ls_weight' |
|---|
| 411 | p174 |
|---|
| 412 | (dp175 |
|---|
| 413 | g4 |
|---|
| 414 | S'0:' |
|---|
| 415 | p176 |
|---|
| 416 | sg6 |
|---|
| 417 | S'numb' |
|---|
| 418 | p177 |
|---|
| 419 | sg8 |
|---|
| 420 | S' 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).' |
|---|
| 421 | p178 |
|---|
| 422 | ssS'_pd_calib_detector_id' |
|---|
| 423 | p179 |
|---|
| 424 | (dp180 |
|---|
| 425 | g6 |
|---|
| 426 | S'char' |
|---|
| 427 | p181 |
|---|
| 428 | sg8 |
|---|
| 429 | S' 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.' |
|---|
| 430 | p182 |
|---|
| 431 | ssS'_pd_meas_info_[]' |
|---|
| 432 | p183 |
|---|
| 433 | (dp184 |
|---|
| 434 | g6 |
|---|
| 435 | g121 |
|---|
| 436 | ssS'_pd_spec_[pd]' |
|---|
| 437 | p185 |
|---|
| 438 | (dp186 |
|---|
| 439 | g6 |
|---|
| 440 | S'null' |
|---|
| 441 | p187 |
|---|
| 442 | sg8 |
|---|
| 443 | S' 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_.' |
|---|
| 444 | p188 |
|---|
| 445 | ssS'_pd_char_particle_morphology' |
|---|
| 446 | p189 |
|---|
| 447 | (dp190 |
|---|
| 448 | g6 |
|---|
| 449 | S'char' |
|---|
| 450 | p191 |
|---|
| 451 | sg8 |
|---|
| 452 | S' 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.).' |
|---|
| 453 | p192 |
|---|
| 454 | ssS'_pd_meas_angle_chi' |
|---|
| 455 | p193 |
|---|
| 456 | (dp194 |
|---|
| 457 | g4 |
|---|
| 458 | S'-180.0:360.0' |
|---|
| 459 | p195 |
|---|
| 460 | sg6 |
|---|
| 461 | S'numb' |
|---|
| 462 | p196 |
|---|
| 463 | sg8 |
|---|
| 464 | S' 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.' |
|---|
| 465 | p197 |
|---|
| 466 | ssS'_pd_meas_counts_container' |
|---|
| 467 | p198 |
|---|
| 468 | (dp199 |
|---|
| 469 | g4 |
|---|
| 470 | g60 |
|---|
| 471 | sg6 |
|---|
| 472 | g61 |
|---|
| 473 | sg8 |
|---|
| 474 | g62 |
|---|
| 475 | ssS'_pd_proc_ls_profile_function' |
|---|
| 476 | p200 |
|---|
| 477 | (dp201 |
|---|
| 478 | g6 |
|---|
| 479 | S'char' |
|---|
| 480 | p202 |
|---|
| 481 | sg8 |
|---|
| 482 | S" 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." |
|---|
| 483 | p203 |
|---|
| 484 | ssS'_pd_calc_intensity_total' |
|---|
| 485 | p204 |
|---|
| 486 | (dp205 |
|---|
| 487 | g4 |
|---|
| 488 | g153 |
|---|
| 489 | sg6 |
|---|
| 490 | g154 |
|---|
| 491 | sg8 |
|---|
| 492 | g155 |
|---|
| 493 | ssS'_pd_instr_slit_eq_anal/detc' |
|---|
| 494 | p206 |
|---|
| 495 | (dp207 |
|---|
| 496 | g4 |
|---|
| 497 | g148 |
|---|
| 498 | sg6 |
|---|
| 499 | g149 |
|---|
| 500 | sg8 |
|---|
| 501 | g150 |
|---|
| 502 | ssS'_pd_proc_info_author_phone' |
|---|
| 503 | p208 |
|---|
| 504 | (dp209 |
|---|
| 505 | g6 |
|---|
| 506 | S'char' |
|---|
| 507 | p210 |
|---|
| 508 | sg8 |
|---|
| 509 | S' 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.' |
|---|
| 510 | p211 |
|---|
| 511 | ssS'_pd_meas_position' |
|---|
| 512 | p212 |
|---|
| 513 | (dp213 |
|---|
| 514 | g6 |
|---|
| 515 | S'numb' |
|---|
| 516 | p214 |
|---|
| 517 | sg8 |
|---|
| 518 | S' 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_.' |
|---|
| 519 | p215 |
|---|
| 520 | ssS'_pd_meas_info_author_address' |
|---|
| 521 | p216 |
|---|
| 522 | (dp217 |
|---|
| 523 | g6 |
|---|
| 524 | S'char' |
|---|
| 525 | p218 |
|---|
| 526 | sg8 |
|---|
| 527 | S' 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.' |
|---|
| 528 | p219 |
|---|
| 529 | ssS'_pd_proc_info_[]' |
|---|
| 530 | p220 |
|---|
| 531 | (dp221 |
|---|
| 532 | g6 |
|---|
| 533 | g121 |
|---|
| 534 | ssS'_pd_instr_dist_src/spec' |
|---|
| 535 | p222 |
|---|
| 536 | (dp223 |
|---|
| 537 | g4 |
|---|
| 538 | S'0.0:' |
|---|
| 539 | p224 |
|---|
| 540 | sg6 |
|---|
| 541 | S'numb' |
|---|
| 542 | p225 |
|---|
| 543 | sg8 |
|---|
| 544 | S' 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.' |
|---|
| 545 | p226 |
|---|
| 546 | ssS'_pd_char_colour' |
|---|
| 547 | p227 |
|---|
| 548 | (dp228 |
|---|
| 549 | g6 |
|---|
| 550 | S'char' |
|---|
| 551 | p229 |
|---|
| 552 | sg8 |
|---|
| 553 | S' 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.' |
|---|
| 554 | p230 |
|---|
| 555 | ssS'_pd_meas_2theta_fixed' |
|---|
| 556 | p231 |
|---|
| 557 | (dp232 |
|---|
| 558 | g4 |
|---|
| 559 | S'-180.0:360.0' |
|---|
| 560 | p233 |
|---|
| 561 | sg6 |
|---|
| 562 | S'numb' |
|---|
| 563 | p234 |
|---|
| 564 | sg8 |
|---|
| 565 | S' 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_.' |
|---|
| 566 | p235 |
|---|
| 567 | ssS'_pd_char_atten_coef_mu_calc' |
|---|
| 568 | p236 |
|---|
| 569 | (dp237 |
|---|
| 570 | g4 |
|---|
| 571 | g17 |
|---|
| 572 | sg6 |
|---|
| 573 | g18 |
|---|
| 574 | sg8 |
|---|
| 575 | g19 |
|---|
| 576 | ssS'_pd_meas_angle_2theta' |
|---|
| 577 | p238 |
|---|
| 578 | (dp239 |
|---|
| 579 | g4 |
|---|
| 580 | g195 |
|---|
| 581 | sg6 |
|---|
| 582 | g196 |
|---|
| 583 | sg8 |
|---|
| 584 | g197 |
|---|
| 585 | ssS'_pd_instr_soller_ax_mono/spec' |
|---|
| 586 | p240 |
|---|
| 587 | (dp241 |
|---|
| 588 | g4 |
|---|
| 589 | g32 |
|---|
| 590 | sg6 |
|---|
| 591 | g33 |
|---|
| 592 | sg8 |
|---|
| 593 | g34 |
|---|
| 594 | ssS'_pd_spec_mount_mode' |
|---|
| 595 | p242 |
|---|
| 596 | (dp243 |
|---|
| 597 | g113 |
|---|
| 598 | (lp244 |
|---|
| 599 | S'reflection' |
|---|
| 600 | p245 |
|---|
| 601 | aS'transmission' |
|---|
| 602 | p246 |
|---|
| 603 | asg6 |
|---|
| 604 | S'char' |
|---|
| 605 | p247 |
|---|
| 606 | sg8 |
|---|
| 607 | S' A code describing the beam path through the specimen.' |
|---|
| 608 | p248 |
|---|
| 609 | ssS'_pd_proc_info_special_details' |
|---|
| 610 | p249 |
|---|
| 611 | (dp250 |
|---|
| 612 | g6 |
|---|
| 613 | S'char' |
|---|
| 614 | p251 |
|---|
| 615 | sg8 |
|---|
| 616 | S' Detailed description of any non-routine processing steps\n applied due to any irregularities in this particular data set.' |
|---|
| 617 | p252 |
|---|
| 618 | ssS'_pd_peak_special_details' |
|---|
| 619 | p253 |
|---|
| 620 | (dp254 |
|---|
| 621 | g6 |
|---|
| 622 | S'char' |
|---|
| 623 | p255 |
|---|
| 624 | sg8 |
|---|
| 625 | S' 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.' |
|---|
| 626 | p256 |
|---|
| 627 | ssS'_pd_proc_ls_[pd]' |
|---|
| 628 | p257 |
|---|
| 629 | (dp258 |
|---|
| 630 | g6 |
|---|
| 631 | S'null' |
|---|
| 632 | p259 |
|---|
| 633 | sg8 |
|---|
| 634 | S' 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_*).' |
|---|
| 635 | p260 |
|---|
| 636 | ssS'_pd_meas_counts_monitor' |
|---|
| 637 | p261 |
|---|
| 638 | (dp262 |
|---|
| 639 | g4 |
|---|
| 640 | g60 |
|---|
| 641 | sg6 |
|---|
| 642 | g61 |
|---|
| 643 | sg8 |
|---|
| 644 | g62 |
|---|
| 645 | ssS'_pd_instr_divg_eq_src/mono' |
|---|
| 646 | p263 |
|---|
| 647 | (dp264 |
|---|
| 648 | g4 |
|---|
| 649 | g139 |
|---|
| 650 | sg6 |
|---|
| 651 | g140 |
|---|
| 652 | sg8 |
|---|
| 653 | g141 |
|---|
| 654 | ssS'_pd_instr_soller_ax_spec/anal' |
|---|
| 655 | p265 |
|---|
| 656 | (dp266 |
|---|
| 657 | g4 |
|---|
| 658 | g32 |
|---|
| 659 | sg6 |
|---|
| 660 | g33 |
|---|
| 661 | sg8 |
|---|
| 662 | g34 |
|---|
| 663 | ssS'_pd_instr_soller_eq_mono/spec' |
|---|
| 664 | p267 |
|---|
| 665 | (dp268 |
|---|
| 666 | g4 |
|---|
| 667 | g106 |
|---|
| 668 | sg6 |
|---|
| 669 | g107 |
|---|
| 670 | sg8 |
|---|
| 671 | g108 |
|---|
| 672 | ssS'_pd_instr_source_size_eq' |
|---|
| 673 | p269 |
|---|
| 674 | (dp270 |
|---|
| 675 | g4 |
|---|
| 676 | S'0.0:' |
|---|
| 677 | p271 |
|---|
| 678 | sg6 |
|---|
| 679 | S'numb' |
|---|
| 680 | p272 |
|---|
| 681 | sg8 |
|---|
| 682 | S' 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.' |
|---|
| 683 | p273 |
|---|
| 684 | ssS'_pd_instr_dist_src/mono' |
|---|
| 685 | p274 |
|---|
| 686 | (dp275 |
|---|
| 687 | g4 |
|---|
| 688 | g224 |
|---|
| 689 | sg6 |
|---|
| 690 | g225 |
|---|
| 691 | sg8 |
|---|
| 692 | g226 |
|---|
| 693 | ssS'_pd_proc_ls_prof_R_factor' |
|---|
| 694 | p276 |
|---|
| 695 | (dp277 |
|---|
| 696 | g4 |
|---|
| 697 | S'0.0:' |
|---|
| 698 | p278 |
|---|
| 699 | sg6 |
|---|
| 700 | S'numb' |
|---|
| 701 | p279 |
|---|
| 702 | sg8 |
|---|
| 703 | S' 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.' |
|---|
| 704 | p280 |
|---|
| 705 | ssS'_pd_refln_wavelength_id' |
|---|
| 706 | p281 |
|---|
| 707 | (dp282 |
|---|
| 708 | g6 |
|---|
| 709 | S'char' |
|---|
| 710 | p283 |
|---|
| 711 | sg8 |
|---|
| 712 | S' 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.' |
|---|
| 713 | p284 |
|---|
| 714 | ssS'_pd_proc_[pd]' |
|---|
| 715 | p285 |
|---|
| 716 | (dp286 |
|---|
| 717 | g6 |
|---|
| 718 | S'null' |
|---|
| 719 | p287 |
|---|
| 720 | sg8 |
|---|
| 721 | S' 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).' |
|---|
| 722 | p288 |
|---|
| 723 | ssS'_pd_instr_monochr_pre_spec' |
|---|
| 724 | p289 |
|---|
| 725 | (dp290 |
|---|
| 726 | g6 |
|---|
| 727 | S'char' |
|---|
| 728 | p291 |
|---|
| 729 | sg8 |
|---|
| 730 | S" 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." |
|---|
| 731 | p292 |
|---|
| 732 | ssS'_pd_meas_info_author_name' |
|---|
| 733 | p293 |
|---|
| 734 | (dp294 |
|---|
| 735 | g6 |
|---|
| 736 | S'char' |
|---|
| 737 | p295 |
|---|
| 738 | sg8 |
|---|
| 739 | S' 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.' |
|---|
| 740 | p296 |
|---|
| 741 | ssS'_pd_instr_cons_illum_len' |
|---|
| 742 | p297 |
|---|
| 743 | (dp298 |
|---|
| 744 | g4 |
|---|
| 745 | S'0.0:' |
|---|
| 746 | p299 |
|---|
| 747 | sg6 |
|---|
| 748 | S'numb' |
|---|
| 749 | p300 |
|---|
| 750 | sg8 |
|---|
| 751 | S' 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.' |
|---|
| 752 | p301 |
|---|
| 753 | ssS'_pd_proc_wavelength' |
|---|
| 754 | p302 |
|---|
| 755 | (dp303 |
|---|
| 756 | g4 |
|---|
| 757 | S'0.0:' |
|---|
| 758 | p304 |
|---|
| 759 | sg6 |
|---|
| 760 | S'numb' |
|---|
| 761 | p305 |
|---|
| 762 | sg8 |
|---|
| 763 | S' 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.' |
|---|
| 764 | p306 |
|---|
| 765 | ssS'_pd_spec_description' |
|---|
| 766 | p307 |
|---|
| 767 | (dp308 |
|---|
| 768 | g6 |
|---|
| 769 | S'char' |
|---|
| 770 | p309 |
|---|
| 771 | sg8 |
|---|
| 772 | S' A description of the specimen, such as the source of the\n specimen, identification of standards, mixtures etc.' |
|---|
| 773 | p310 |
|---|
| 774 | ssS'_pd_instr_divg_eq_src/spec' |
|---|
| 775 | p311 |
|---|
| 776 | (dp312 |
|---|
| 777 | g4 |
|---|
| 778 | g139 |
|---|
| 779 | sg6 |
|---|
| 780 | g140 |
|---|
| 781 | sg8 |
|---|
| 782 | g141 |
|---|
| 783 | ssS'_pd_proc_info_excluded_regions' |
|---|
| 784 | p313 |
|---|
| 785 | (dp314 |
|---|
| 786 | g6 |
|---|
| 787 | S'char' |
|---|
| 788 | p315 |
|---|
| 789 | sg8 |
|---|
| 790 | S' Description of regions in the diffractogram excluded\n from processing along with a justification of why the\n data points were not used.' |
|---|
| 791 | p316 |
|---|
| 792 | ssS'_pd_meas_rocking_angle' |
|---|
| 793 | p317 |
|---|
| 794 | (dp318 |
|---|
| 795 | g4 |
|---|
| 796 | S'0:360.0' |
|---|
| 797 | p319 |
|---|
| 798 | sg6 |
|---|
| 799 | S'numb' |
|---|
| 800 | p320 |
|---|
| 801 | sg8 |
|---|
| 802 | S' The angular range in degrees through which a sample is rotated\n or oscillated during a measurement step\n (see _pd_meas_rocking_axis).' |
|---|
| 803 | p321 |
|---|
| 804 | ssS'_pd_proc_intensity_bkg_fix' |
|---|
| 805 | p322 |
|---|
| 806 | (dp323 |
|---|
| 807 | g4 |
|---|
| 808 | g45 |
|---|
| 809 | sg6 |
|---|
| 810 | g46 |
|---|
| 811 | sg8 |
|---|
| 812 | g47 |
|---|
| 813 | ssS'_pd_spec_size_axial' |
|---|
| 814 | p324 |
|---|
| 815 | (dp325 |
|---|
| 816 | g4 |
|---|
| 817 | g27 |
|---|
| 818 | sg6 |
|---|
| 819 | g28 |
|---|
| 820 | sg8 |
|---|
| 821 | g29 |
|---|
| 822 | ssS'_pd_calib_2theta_offset' |
|---|
| 823 | p326 |
|---|
| 824 | (dp327 |
|---|
| 825 | g4 |
|---|
| 826 | S'-180.0:180.0' |
|---|
| 827 | p328 |
|---|
| 828 | sg6 |
|---|
| 829 | S'numb' |
|---|
| 830 | p329 |
|---|
| 831 | sg8 |
|---|
| 832 | S' _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.' |
|---|
| 833 | p330 |
|---|
| 834 | ssS'_pd_phase_[pd]' |
|---|
| 835 | p331 |
|---|
| 836 | (dp332 |
|---|
| 837 | g6 |
|---|
| 838 | S'null' |
|---|
| 839 | p333 |
|---|
| 840 | sg8 |
|---|
| 841 | S' 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.' |
|---|
| 842 | p334 |
|---|
| 843 | ssS'_pd_peak_wavelength_id' |
|---|
| 844 | p335 |
|---|
| 845 | (dp336 |
|---|
| 846 | g6 |
|---|
| 847 | S'char' |
|---|
| 848 | p337 |
|---|
| 849 | sg8 |
|---|
| 850 | S' 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.' |
|---|
| 851 | p338 |
|---|
| 852 | ssS'_pd_instr_beam_size_ax' |
|---|
| 853 | p339 |
|---|
| 854 | (dp340 |
|---|
| 855 | g4 |
|---|
| 856 | S'0.0:' |
|---|
| 857 | p341 |
|---|
| 858 | sg6 |
|---|
| 859 | S'numb' |
|---|
| 860 | p342 |
|---|
| 861 | sg8 |
|---|
| 862 | S' 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.' |
|---|
| 863 | p343 |
|---|
| 864 | ssS'_pd_instr_divg_eq_anal/detc' |
|---|
| 865 | p344 |
|---|
| 866 | (dp345 |
|---|
| 867 | g4 |
|---|
| 868 | g139 |
|---|
| 869 | sg6 |
|---|
| 870 | g140 |
|---|
| 871 | sg8 |
|---|
| 872 | g141 |
|---|
| 873 | ssS'_pd_meas_rocking_axis' |
|---|
| 874 | p346 |
|---|
| 875 | (dp347 |
|---|
| 876 | g113 |
|---|
| 877 | (lp348 |
|---|
| 878 | S'chi' |
|---|
| 879 | p349 |
|---|
| 880 | aS'omega' |
|---|
| 881 | p350 |
|---|
| 882 | aS'phi' |
|---|
| 883 | p351 |
|---|
| 884 | asg6 |
|---|
| 885 | S'char' |
|---|
| 886 | p352 |
|---|
| 887 | sg8 |
|---|
| 888 | S' 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).' |
|---|
| 889 | p353 |
|---|
| 890 | ssS'_pd_proc_intensity_net' |
|---|
| 891 | p354 |
|---|
| 892 | (dp355 |
|---|
| 893 | g4 |
|---|
| 894 | g45 |
|---|
| 895 | sg6 |
|---|
| 896 | g46 |
|---|
| 897 | sg8 |
|---|
| 898 | g47 |
|---|
| 899 | ssS'_pd_instr_divg_ax_spec/detc' |
|---|
| 900 | p356 |
|---|
| 901 | (dp357 |
|---|
| 902 | g4 |
|---|
| 903 | g94 |
|---|
| 904 | sg6 |
|---|
| 905 | g95 |
|---|
| 906 | sg8 |
|---|
| 907 | g96 |
|---|
| 908 | ssS'_pd_instr_dist_spec/anal' |
|---|
| 909 | p358 |
|---|
| 910 | (dp359 |
|---|
| 911 | g4 |
|---|
| 912 | g224 |
|---|
| 913 | sg6 |
|---|
| 914 | g225 |
|---|
| 915 | sg8 |
|---|
| 916 | g226 |
|---|
| 917 | ssS'_pd_calc_[pd]' |
|---|
| 918 | p360 |
|---|
| 919 | (dp361 |
|---|
| 920 | g6 |
|---|
| 921 | S'null' |
|---|
| 922 | p362 |
|---|
| 923 | sg8 |
|---|
| 924 | S' 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.' |
|---|
| 925 | p363 |
|---|
| 926 | ssS'_pd_proc_intensity_total' |
|---|
| 927 | p364 |
|---|
| 928 | (dp365 |
|---|
| 929 | g4 |
|---|
| 930 | g45 |
|---|
| 931 | sg6 |
|---|
| 932 | g46 |
|---|
| 933 | sg8 |
|---|
| 934 | g47 |
|---|
| 935 | ssS'_pd_proc_ls_prof_wR_expected' |
|---|
| 936 | p366 |
|---|
| 937 | (dp367 |
|---|
| 938 | g4 |
|---|
| 939 | g278 |
|---|
| 940 | sg6 |
|---|
| 941 | g279 |
|---|
| 942 | sg8 |
|---|
| 943 | g280 |
|---|
| 944 | ssS'_pd_prep_temperature' |
|---|
| 945 | p368 |
|---|
| 946 | (dp369 |
|---|
| 947 | g4 |
|---|
| 948 | S'0.0:' |
|---|
| 949 | p370 |
|---|
| 950 | sg6 |
|---|
| 951 | S'numb' |
|---|
| 952 | p371 |
|---|
| 953 | sg8 |
|---|
| 954 | S' 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.' |
|---|
| 955 | p372 |
|---|
| 956 | ssS'_pd_prep_pressure' |
|---|
| 957 | p373 |
|---|
| 958 | (dp374 |
|---|
| 959 | g4 |
|---|
| 960 | S'0.0:' |
|---|
| 961 | p375 |
|---|
| 962 | sg6 |
|---|
| 963 | S'numb' |
|---|
| 964 | p376 |
|---|
| 965 | sg8 |
|---|
| 966 | S' 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.' |
|---|
| 967 | p377 |
|---|
| 968 | ssS'_pd_instr_divg_ax_src/mono' |
|---|
| 969 | p378 |
|---|
| 970 | (dp379 |
|---|
| 971 | g4 |
|---|
| 972 | g94 |
|---|
| 973 | sg6 |
|---|
| 974 | g95 |
|---|
| 975 | sg8 |
|---|
| 976 | g96 |
|---|
| 977 | ssS'_pd_meas_detector_id' |
|---|
| 978 | p380 |
|---|
| 979 | (dp381 |
|---|
| 980 | g6 |
|---|
| 981 | S'char' |
|---|
| 982 | p382 |
|---|
| 983 | sg8 |
|---|
| 984 | S" 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." |
|---|
| 985 | p383 |
|---|
| 986 | ssS'_pd_instr_slit_eq_mono/spec' |
|---|
| 987 | p384 |
|---|
| 988 | (dp385 |
|---|
| 989 | g4 |
|---|
| 990 | g148 |
|---|
| 991 | sg6 |
|---|
| 992 | g149 |
|---|
| 993 | sg8 |
|---|
| 994 | g150 |
|---|
| 995 | ssS'_pd_phase_block_id' |
|---|
| 996 | p386 |
|---|
| 997 | (dp387 |
|---|
| 998 | g6 |
|---|
| 999 | S'char' |
|---|
| 1000 | p388 |
|---|
| 1001 | sg8 |
|---|
| 1002 | S' 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.' |
|---|
| 1003 | p389 |
|---|
| 1004 | ssS'_pd_meas_info_author_fax' |
|---|
| 1005 | p390 |
|---|
| 1006 | (dp391 |
|---|
| 1007 | g6 |
|---|
| 1008 | S'char' |
|---|
| 1009 | p392 |
|---|
| 1010 | sg8 |
|---|
| 1011 | S' 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.' |
|---|
| 1012 | p393 |
|---|
| 1013 | ssS'_pd_instr_2theta_monochr_pre' |
|---|
| 1014 | p394 |
|---|
| 1015 | (dp395 |
|---|
| 1016 | g4 |
|---|
| 1017 | S'-180.0:180.0' |
|---|
| 1018 | p396 |
|---|
| 1019 | sg6 |
|---|
| 1020 | S'numb' |
|---|
| 1021 | p397 |
|---|
| 1022 | sg8 |
|---|
| 1023 | S' 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).' |
|---|
| 1024 | p398 |
|---|
| 1025 | ssS'_pd_instr_geometry' |
|---|
| 1026 | p399 |
|---|
| 1027 | (dp400 |
|---|
| 1028 | g6 |
|---|
| 1029 | S'char' |
|---|
| 1030 | p401 |
|---|
| 1031 | sg8 |
|---|
| 1032 | S' A description of the diffractometer type or geometry.' |
|---|
| 1033 | p402 |
|---|
| 1034 | ssS'_pd_instr_[pd]' |
|---|
| 1035 | p403 |
|---|
| 1036 | (dp404 |
|---|
| 1037 | g6 |
|---|
| 1038 | S'null' |
|---|
| 1039 | p405 |
|---|
| 1040 | sg8 |
|---|
| 1041 | S' 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.' |
|---|
| 1042 | p406 |
|---|
| 1043 | ssS'_pd_proc_ls_peak_cutoff' |
|---|
| 1044 | p407 |
|---|
| 1045 | (dp408 |
|---|
| 1046 | g6 |
|---|
| 1047 | S'numb' |
|---|
| 1048 | p409 |
|---|
| 1049 | sg8 |
|---|
| 1050 | S' 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.' |
|---|
| 1051 | p410 |
|---|
| 1052 | ssS'_pd_proc_energy_detection' |
|---|
| 1053 | p411 |
|---|
| 1054 | (dp412 |
|---|
| 1055 | g4 |
|---|
| 1056 | S'0.0:' |
|---|
| 1057 | p413 |
|---|
| 1058 | sg6 |
|---|
| 1059 | S'numb' |
|---|
| 1060 | p414 |
|---|
| 1061 | sg8 |
|---|
| 1062 | S' 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).' |
|---|
| 1063 | p415 |
|---|
| 1064 | ssS'_pd_calc_point_id' |
|---|
| 1065 | p416 |
|---|
| 1066 | (dp417 |
|---|
| 1067 | g6 |
|---|
| 1068 | S'char' |
|---|
| 1069 | p418 |
|---|
| 1070 | sg8 |
|---|
| 1071 | S' 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.' |
|---|
| 1072 | p419 |
|---|
| 1073 | ssS'_pd_meas_intensity_total' |
|---|
| 1074 | p420 |
|---|
| 1075 | (dp421 |
|---|
| 1076 | g6 |
|---|
| 1077 | S'numb' |
|---|
| 1078 | p422 |
|---|
| 1079 | sg8 |
|---|
| 1080 | S' 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.' |
|---|
| 1081 | p423 |
|---|
| 1082 | ssS'_pd_calib_2theta_off_point' |
|---|
| 1083 | p424 |
|---|
| 1084 | (dp425 |
|---|
| 1085 | g4 |
|---|
| 1086 | g328 |
|---|
| 1087 | sg6 |
|---|
| 1088 | g329 |
|---|
| 1089 | sg8 |
|---|
| 1090 | g330 |
|---|
| 1091 | ssS'_pd_phase_id' |
|---|
| 1092 | p426 |
|---|
| 1093 | (dp427 |
|---|
| 1094 | g6 |
|---|
| 1095 | S'char' |
|---|
| 1096 | p428 |
|---|
| 1097 | sg8 |
|---|
| 1098 | S' A code for each crystal phase used to link with\n _pd_refln_phase_id.' |
|---|
| 1099 | p429 |
|---|
| 1100 | ssS'_pd_instr_dist_mono/spec' |
|---|
| 1101 | p430 |
|---|
| 1102 | (dp431 |
|---|
| 1103 | g4 |
|---|
| 1104 | g224 |
|---|
| 1105 | sg6 |
|---|
| 1106 | g225 |
|---|
| 1107 | sg8 |
|---|
| 1108 | g226 |
|---|
| 1109 | ssS'_pd_refln_peak_id' |
|---|
| 1110 | p432 |
|---|
| 1111 | (dp433 |
|---|
| 1112 | g6 |
|---|
| 1113 | S'char' |
|---|
| 1114 | p434 |
|---|
| 1115 | sg8 |
|---|
| 1116 | S' Code which identifies the powder diffraction peak that\n contains the current reflection. This code must match a\n _pd_peak_id code.' |
|---|
| 1117 | p435 |
|---|
| 1118 | ssS'_pd_instr_soller_ax_anal/detc' |
|---|
| 1119 | p436 |
|---|
| 1120 | (dp437 |
|---|
| 1121 | g4 |
|---|
| 1122 | g32 |
|---|
| 1123 | sg6 |
|---|
| 1124 | g33 |
|---|
| 1125 | sg8 |
|---|
| 1126 | g34 |
|---|
| 1127 | ssS'_pd_meas_units_of_intensity' |
|---|
| 1128 | p438 |
|---|
| 1129 | (dp439 |
|---|
| 1130 | g6 |
|---|
| 1131 | S'char' |
|---|
| 1132 | p440 |
|---|
| 1133 | sg8 |
|---|
| 1134 | S" 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_." |
|---|
| 1135 | p441 |
|---|
| 1136 | ssS'_pd_prep_cool_rate' |
|---|
| 1137 | p442 |
|---|
| 1138 | (dp443 |
|---|
| 1139 | g4 |
|---|
| 1140 | S'0.0:' |
|---|
| 1141 | p444 |
|---|
| 1142 | sg6 |
|---|
| 1143 | S'numb' |
|---|
| 1144 | p445 |
|---|
| 1145 | sg8 |
|---|
| 1146 | S' 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.' |
|---|
| 1147 | p446 |
|---|
| 1148 | ssS'_pd_spec_shape' |
|---|
| 1149 | p447 |
|---|
| 1150 | (dp448 |
|---|
| 1151 | g113 |
|---|
| 1152 | (lp449 |
|---|
| 1153 | S'cylinder' |
|---|
| 1154 | p450 |
|---|
| 1155 | aS'flat_sheet' |
|---|
| 1156 | p451 |
|---|
| 1157 | aS'irregular' |
|---|
| 1158 | p452 |
|---|
| 1159 | asg6 |
|---|
| 1160 | S'char' |
|---|
| 1161 | p453 |
|---|
| 1162 | sg8 |
|---|
| 1163 | S' A code describing the specimen shape.' |
|---|
| 1164 | p454 |
|---|
| 1165 | ssS'_pd_proc_ls_special_details' |
|---|
| 1166 | p455 |
|---|
| 1167 | (dp456 |
|---|
| 1168 | g6 |
|---|
| 1169 | S'char' |
|---|
| 1170 | p457 |
|---|
| 1171 | sg8 |
|---|
| 1172 | S' Additional characterization information relevant to\n non-routine steps used for refinement of a structural model\n that cannot be specified elsewhere.' |
|---|
| 1173 | p458 |
|---|
| 1174 | ssS'_pd_peak_width_2theta' |
|---|
| 1175 | p459 |
|---|
| 1176 | (dp460 |
|---|
| 1177 | g4 |
|---|
| 1178 | S'0.0:180.0' |
|---|
| 1179 | p461 |
|---|
| 1180 | sg6 |
|---|
| 1181 | S'numb' |
|---|
| 1182 | p462 |
|---|
| 1183 | sg8 |
|---|
| 1184 | S' Peak width as full-width at half-maximum expressed as\n a 2\\q value in degrees.' |
|---|
| 1185 | p463 |
|---|
| 1186 | ssS'_pd_meas_angle_omega' |
|---|
| 1187 | p464 |
|---|
| 1188 | (dp465 |
|---|
| 1189 | g4 |
|---|
| 1190 | g195 |
|---|
| 1191 | sg6 |
|---|
| 1192 | g196 |
|---|
| 1193 | sg8 |
|---|
| 1194 | g197 |
|---|
| 1195 | ssS'_pd_meas_2theta_range_max' |
|---|
| 1196 | p466 |
|---|
| 1197 | (dp467 |
|---|
| 1198 | g4 |
|---|
| 1199 | S'-180.0:360.0' |
|---|
| 1200 | p468 |
|---|
| 1201 | sg6 |
|---|
| 1202 | S'numb' |
|---|
| 1203 | p469 |
|---|
| 1204 | sg8 |
|---|
| 1205 | S' 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.' |
|---|
| 1206 | p470 |
|---|
| 1207 | ssS'_pd_instr_soller_ax_src/spec' |
|---|
| 1208 | p471 |
|---|
| 1209 | (dp472 |
|---|
| 1210 | g4 |
|---|
| 1211 | g32 |
|---|
| 1212 | sg6 |
|---|
| 1213 | g33 |
|---|
| 1214 | sg8 |
|---|
| 1215 | g34 |
|---|
| 1216 | ssS'_pd_peak_width_d_spacing' |
|---|
| 1217 | p473 |
|---|
| 1218 | (dp474 |
|---|
| 1219 | g4 |
|---|
| 1220 | S'0.0:' |
|---|
| 1221 | p475 |
|---|
| 1222 | sg6 |
|---|
| 1223 | S'numb' |
|---|
| 1224 | p476 |
|---|
| 1225 | sg8 |
|---|
| 1226 | S' Peak width as full-width at half-maximum expressed as\n a d-spacing in angstroms.' |
|---|
| 1227 | p477 |
|---|
| 1228 | ssS'_pd_char_[pd]' |
|---|
| 1229 | p478 |
|---|
| 1230 | (dp479 |
|---|
| 1231 | g6 |
|---|
| 1232 | S'null' |
|---|
| 1233 | p480 |
|---|
| 1234 | sg8 |
|---|
| 1235 | S' This section contains experimental (non-diffraction) information\n relevant to the chemical and physical nature of the material.' |
|---|
| 1236 | p481 |
|---|
| 1237 | ssS'_pd_block_diffractogram_id' |
|---|
| 1238 | p482 |
|---|
| 1239 | (dp483 |
|---|
| 1240 | g6 |
|---|
| 1241 | S'char' |
|---|
| 1242 | p484 |
|---|
| 1243 | sg8 |
|---|
| 1244 | S' 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.' |
|---|
| 1245 | p485 |
|---|
| 1246 | ssS'_pd_instr_source_size_ax' |
|---|
| 1247 | p486 |
|---|
| 1248 | (dp487 |
|---|
| 1249 | g4 |
|---|
| 1250 | g271 |
|---|
| 1251 | sg6 |
|---|
| 1252 | g272 |
|---|
| 1253 | sg8 |
|---|
| 1254 | g273 |
|---|
| 1255 | ssS'_pd_meas_intensity_container' |
|---|
| 1256 | p488 |
|---|
| 1257 | (dp489 |
|---|
| 1258 | g6 |
|---|
| 1259 | g422 |
|---|
| 1260 | sg8 |
|---|
| 1261 | g423 |
|---|
| 1262 | ssS'_pd_refln_[pd]' |
|---|
| 1263 | p490 |
|---|
| 1264 | (dp491 |
|---|
| 1265 | g6 |
|---|
| 1266 | S'null' |
|---|
| 1267 | p492 |
|---|
| 1268 | sg8 |
|---|
| 1269 | S" 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." |
|---|
| 1270 | p493 |
|---|
| 1271 | ssS'_pd_proc_intensity_bkg_calc' |
|---|
| 1272 | p494 |
|---|
| 1273 | (dp495 |
|---|
| 1274 | g4 |
|---|
| 1275 | g45 |
|---|
| 1276 | sg6 |
|---|
| 1277 | g46 |
|---|
| 1278 | sg8 |
|---|
| 1279 | g47 |
|---|
| 1280 | ssS'_pd_instr_soller_eq_spec/anal' |
|---|
| 1281 | p496 |
|---|
| 1282 | (dp497 |
|---|
| 1283 | g4 |
|---|
| 1284 | g106 |
|---|
| 1285 | sg6 |
|---|
| 1286 | g107 |
|---|
| 1287 | sg8 |
|---|
| 1288 | g108 |
|---|
| 1289 | ssS'_pd_char_special_details' |
|---|
| 1290 | p498 |
|---|
| 1291 | (dp499 |
|---|
| 1292 | g6 |
|---|
| 1293 | S'char' |
|---|
| 1294 | p500 |
|---|
| 1295 | sg8 |
|---|
| 1296 | S' Additional characterization information relevant to the sample\n or documentation of non-routine processing steps used\n for characterization.' |
|---|
| 1297 | p501 |
|---|
| 1298 | ssS'_pd_instr_monochr_post_spec' |
|---|
| 1299 | p502 |
|---|
| 1300 | (dp503 |
|---|
| 1301 | g6 |
|---|
| 1302 | g291 |
|---|
| 1303 | sg8 |
|---|
| 1304 | g292 |
|---|
| 1305 | ssS'_pd_proc_info_author_address' |
|---|
| 1306 | p504 |
|---|
| 1307 | (dp505 |
|---|
| 1308 | g6 |
|---|
| 1309 | S'char' |
|---|
| 1310 | p506 |
|---|
| 1311 | sg8 |
|---|
| 1312 | S' 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.' |
|---|
| 1313 | p507 |
|---|
| 1314 | ssS'_pd_meas_step_count_time' |
|---|
| 1315 | p508 |
|---|
| 1316 | (dp509 |
|---|
| 1317 | g4 |
|---|
| 1318 | S'0.0:' |
|---|
| 1319 | p510 |
|---|
| 1320 | sg6 |
|---|
| 1321 | S'numb' |
|---|
| 1322 | p511 |
|---|
| 1323 | sg8 |
|---|
| 1324 | S' 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.' |
|---|
| 1325 | p512 |
|---|
| 1326 | ssS'_pd_meas_datetime_initiated' |
|---|
| 1327 | p513 |
|---|
| 1328 | (dp514 |
|---|
| 1329 | g6 |
|---|
| 1330 | S'char' |
|---|
| 1331 | p515 |
|---|
| 1332 | sg8 |
|---|
| 1333 | S" 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." |
|---|
| 1334 | p516 |
|---|
| 1335 | ssS'_pd_block_[pd]' |
|---|
| 1336 | p517 |
|---|
| 1337 | (dp518 |
|---|
| 1338 | g6 |
|---|
| 1339 | S'null' |
|---|
| 1340 | p519 |
|---|
| 1341 | sg8 |
|---|
| 1342 | S" _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." |
|---|
| 1343 | p520 |
|---|
| 1344 | ssS'_pd_meas_info_author_email' |
|---|
| 1345 | p521 |
|---|
| 1346 | (dp522 |
|---|
| 1347 | g6 |
|---|
| 1348 | S'char' |
|---|
| 1349 | p523 |
|---|
| 1350 | sg8 |
|---|
| 1351 | S' 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.' |
|---|
| 1352 | p524 |
|---|
| 1353 | ssS'_pd_peak_pk_height' |
|---|
| 1354 | p525 |
|---|
| 1355 | (dp526 |
|---|
| 1356 | g4 |
|---|
| 1357 | S'0.0:' |
|---|
| 1358 | p527 |
|---|
| 1359 | sg6 |
|---|
| 1360 | S'numb' |
|---|
| 1361 | p528 |
|---|
| 1362 | sg8 |
|---|
| 1363 | S" 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." |
|---|
| 1364 | p529 |
|---|
| 1365 | ssS'_pd_calib_[pd]' |
|---|
| 1366 | p530 |
|---|
| 1367 | (dp531 |
|---|
| 1368 | g6 |
|---|
| 1369 | S'null' |
|---|
| 1370 | p532 |
|---|
| 1371 | sg8 |
|---|
| 1372 | S' 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.' |
|---|
| 1373 | p533 |
|---|
| 1374 | ssS'_pd_instr_dist_spec/detc' |
|---|
| 1375 | p534 |
|---|
| 1376 | (dp535 |
|---|
| 1377 | g4 |
|---|
| 1378 | g224 |
|---|
| 1379 | sg6 |
|---|
| 1380 | g225 |
|---|
| 1381 | sg8 |
|---|
| 1382 | g226 |
|---|
| 1383 | ssS'_pd_instr_divg_ax_spec/anal' |
|---|
| 1384 | p536 |
|---|
| 1385 | (dp537 |
|---|
| 1386 | g4 |
|---|
| 1387 | g94 |
|---|
| 1388 | sg6 |
|---|
| 1389 | g95 |
|---|
| 1390 | sg8 |
|---|
| 1391 | g96 |
|---|
| 1392 | ssS'_pd_meas_scan_method' |
|---|
| 1393 | p538 |
|---|
| 1394 | (dp539 |
|---|
| 1395 | g113 |
|---|
| 1396 | (lp540 |
|---|
| 1397 | S'step' |
|---|
| 1398 | p541 |
|---|
| 1399 | aS'cont' |
|---|
| 1400 | p542 |
|---|
| 1401 | aS'tof' |
|---|
| 1402 | p543 |
|---|
| 1403 | aS'disp' |
|---|
| 1404 | p544 |
|---|
| 1405 | aS'fixed' |
|---|
| 1406 | p545 |
|---|
| 1407 | asg6 |
|---|
| 1408 | S'char' |
|---|
| 1409 | p546 |
|---|
| 1410 | sg8 |
|---|
| 1411 | S" 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." |
|---|
| 1412 | p547 |
|---|
| 1413 | sS'_enumeration_detail' |
|---|
| 1414 | p548 |
|---|
| 1415 | (lp549 |
|---|
| 1416 | S'step scan' |
|---|
| 1417 | p550 |
|---|
| 1418 | aS'continuous scan' |
|---|
| 1419 | p551 |
|---|
| 1420 | aS'time of flight' |
|---|
| 1421 | p552 |
|---|
| 1422 | aS'energy dispersive' |
|---|
| 1423 | p553 |
|---|
| 1424 | aS'stationary detector' |
|---|
| 1425 | p554 |
|---|
| 1426 | assS'_pd_instr_divg_ax_anal/detc' |
|---|
| 1427 | p555 |
|---|
| 1428 | (dp556 |
|---|
| 1429 | g4 |
|---|
| 1430 | g94 |
|---|
| 1431 | sg6 |
|---|
| 1432 | g95 |
|---|
| 1433 | sg8 |
|---|
| 1434 | g96 |
|---|
| 1435 | ssS'_pd_block_id' |
|---|
| 1436 | p557 |
|---|
| 1437 | (dp558 |
|---|
| 1438 | g6 |
|---|
| 1439 | S'char' |
|---|
| 1440 | p559 |
|---|
| 1441 | sg8 |
|---|
| 1442 | S" 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." |
|---|
| 1443 | p560 |
|---|
| 1444 | ssS'_pd_proc_number_of_points' |
|---|
| 1445 | p561 |
|---|
| 1446 | (dp562 |
|---|
| 1447 | g4 |
|---|
| 1448 | S'1:' |
|---|
| 1449 | p563 |
|---|
| 1450 | sg6 |
|---|
| 1451 | S'numb' |
|---|
| 1452 | p564 |
|---|
| 1453 | sg8 |
|---|
| 1454 | S' The total number of data points in the processed diffractogram.' |
|---|
| 1455 | p565 |
|---|
| 1456 | ssS'_pd_meas_2theta_range_inc' |
|---|
| 1457 | p566 |
|---|
| 1458 | (dp567 |
|---|
| 1459 | g4 |
|---|
| 1460 | g468 |
|---|
| 1461 | sg6 |
|---|
| 1462 | g469 |
|---|
| 1463 | sg8 |
|---|
| 1464 | g470 |
|---|
| 1465 | ssS'_pd_spec_orientation' |
|---|
| 1466 | p568 |
|---|
| 1467 | (dp569 |
|---|
| 1468 | g113 |
|---|
| 1469 | (lp570 |
|---|
| 1470 | S'horizontal' |
|---|
| 1471 | p571 |
|---|
| 1472 | aS'vertical' |
|---|
| 1473 | p572 |
|---|
| 1474 | aS'both' |
|---|
| 1475 | p573 |
|---|
| 1476 | asg6 |
|---|
| 1477 | S'char' |
|---|
| 1478 | p574 |
|---|
| 1479 | sg8 |
|---|
| 1480 | S" 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." |
|---|
| 1481 | p575 |
|---|
| 1482 | ssS'_pd_calibration_[]' |
|---|
| 1483 | p576 |
|---|
| 1484 | (dp577 |
|---|
| 1485 | g6 |
|---|
| 1486 | g121 |
|---|
| 1487 | ssS'_pd_instr_slit_ax_src/spec' |
|---|
| 1488 | p578 |
|---|
| 1489 | (dp579 |
|---|
| 1490 | g4 |
|---|
| 1491 | g22 |
|---|
| 1492 | sg6 |
|---|
| 1493 | g23 |
|---|
| 1494 | sg8 |
|---|
| 1495 | g24 |
|---|
| 1496 | ssS'_pd_proc_2theta_range_inc' |
|---|
| 1497 | p580 |
|---|
| 1498 | (dp581 |
|---|
| 1499 | g4 |
|---|
| 1500 | g101 |
|---|
| 1501 | sg6 |
|---|
| 1502 | g102 |
|---|
| 1503 | sg8 |
|---|
| 1504 | g103 |
|---|
| 1505 | ssS'_pd_spec_special_details' |
|---|
| 1506 | p582 |
|---|
| 1507 | (dp583 |
|---|
| 1508 | g6 |
|---|
| 1509 | S'char' |
|---|
| 1510 | p584 |
|---|
| 1511 | sg8 |
|---|
| 1512 | S' Descriptive information about the specimen that cannot be\n included in other data items.' |
|---|
| 1513 | p585 |
|---|
| 1514 | ssS'_pd_meas_time_of_flight' |
|---|
| 1515 | p586 |
|---|
| 1516 | (dp587 |
|---|
| 1517 | g4 |
|---|
| 1518 | S'0:' |
|---|
| 1519 | p588 |
|---|
| 1520 | sg6 |
|---|
| 1521 | S'numb' |
|---|
| 1522 | p589 |
|---|
| 1523 | sg8 |
|---|
| 1524 | S' 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.' |
|---|
| 1525 | p590 |
|---|
| 1526 | ssS'_pd_instr_divg_eq_mono/spec' |
|---|
| 1527 | p591 |
|---|
| 1528 | (dp592 |
|---|
| 1529 | g4 |
|---|
| 1530 | g139 |
|---|
| 1531 | sg6 |
|---|
| 1532 | g140 |
|---|
| 1533 | sg8 |
|---|
| 1534 | g141 |
|---|
| 1535 | ssS'_pd_proc_info_author_name' |
|---|
| 1536 | p593 |
|---|
| 1537 | (dp594 |
|---|
| 1538 | g6 |
|---|
| 1539 | S'char' |
|---|
| 1540 | p595 |
|---|
| 1541 | sg8 |
|---|
| 1542 | S' 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.' |
|---|
| 1543 | p596 |
|---|
| 1544 | ssS'_pd_proc_info_author_email' |
|---|
| 1545 | p597 |
|---|
| 1546 | (dp598 |
|---|
| 1547 | g6 |
|---|
| 1548 | S'char' |
|---|
| 1549 | p599 |
|---|
| 1550 | sg8 |
|---|
| 1551 | S' 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.' |
|---|
| 1552 | p600 |
|---|
| 1553 | ssS'_pd_prep_[pd]' |
|---|
| 1554 | p601 |
|---|
| 1555 | (dp602 |
|---|
| 1556 | g6 |
|---|
| 1557 | S'null' |
|---|
| 1558 | p603 |
|---|
| 1559 | sg8 |
|---|
| 1560 | S' This section contains descriptive information about how the\n sample was prepared.' |
|---|
| 1561 | p604 |
|---|
| 1562 | ssS'_pd_data_[pd]' |
|---|
| 1563 | p605 |
|---|
| 1564 | (dp606 |
|---|
| 1565 | g6 |
|---|
| 1566 | S'null' |
|---|
| 1567 | p607 |
|---|
| 1568 | sg8 |
|---|
| 1569 | S' 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.' |
|---|
| 1570 | p608 |
|---|
| 1571 | ssS'_pd_instr_slit_eq_spec/anal' |
|---|
| 1572 | p609 |
|---|
| 1573 | (dp610 |
|---|
| 1574 | g4 |
|---|
| 1575 | g148 |
|---|
| 1576 | sg6 |
|---|
| 1577 | g149 |
|---|
| 1578 | sg8 |
|---|
| 1579 | g150 |
|---|
| 1580 | ssS'_pd_instr_slit_eq_src/spec' |
|---|
| 1581 | p611 |
|---|
| 1582 | (dp612 |
|---|
| 1583 | g4 |
|---|
| 1584 | g148 |
|---|
| 1585 | sg6 |
|---|
| 1586 | g149 |
|---|
| 1587 | sg8 |
|---|
| 1588 | g150 |
|---|
| 1589 | ssS'_pd_instr_slit_eq_spec/detc' |
|---|
| 1590 | p613 |
|---|
| 1591 | (dp614 |
|---|
| 1592 | g4 |
|---|
| 1593 | g148 |
|---|
| 1594 | sg6 |
|---|
| 1595 | g149 |
|---|
| 1596 | sg8 |
|---|
| 1597 | g150 |
|---|
| 1598 | ssS'_pd_meas_2theta_scan' |
|---|
| 1599 | p615 |
|---|
| 1600 | (dp616 |
|---|
| 1601 | g4 |
|---|
| 1602 | S'-180.0:360.0' |
|---|
| 1603 | p617 |
|---|
| 1604 | sg6 |
|---|
| 1605 | S'numb' |
|---|
| 1606 | p618 |
|---|
| 1607 | sg8 |
|---|
| 1608 | S' 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.' |
|---|
| 1609 | p619 |
|---|
| 1610 | ssS'_pd_instr_divg_eq_spec/anal' |
|---|
| 1611 | p620 |
|---|
| 1612 | (dp621 |
|---|
| 1613 | g4 |
|---|
| 1614 | g139 |
|---|
| 1615 | sg6 |
|---|
| 1616 | g140 |
|---|
| 1617 | sg8 |
|---|
| 1618 | g141 |
|---|
| 1619 | ssS'_pd_calib_2theta_off_max' |
|---|
| 1620 | p622 |
|---|
| 1621 | (dp623 |
|---|
| 1622 | g4 |
|---|
| 1623 | g328 |
|---|
| 1624 | sg6 |
|---|
| 1625 | g329 |
|---|
| 1626 | sg8 |
|---|
| 1627 | g330 |
|---|
| 1628 | ssS'_pd_instr_soller_eq_anal/detc' |
|---|
| 1629 | p624 |
|---|
| 1630 | (dp625 |
|---|
| 1631 | g4 |
|---|
| 1632 | g106 |
|---|
| 1633 | sg6 |
|---|
| 1634 | g107 |
|---|
| 1635 | sg8 |
|---|
| 1636 | g108 |
|---|
| 1637 | ssS'_pd_instr_dist_anal/detc' |
|---|
| 1638 | p626 |
|---|
| 1639 | (dp627 |
|---|
| 1640 | g4 |
|---|
| 1641 | g224 |
|---|
| 1642 | sg6 |
|---|
| 1643 | g225 |
|---|
| 1644 | sg8 |
|---|
| 1645 | g226 |
|---|
| 1646 | ssS'_pd_calib_2theta_off_min' |
|---|
| 1647 | p628 |
|---|
| 1648 | (dp629 |
|---|
| 1649 | g4 |
|---|
| 1650 | g328 |
|---|
| 1651 | sg6 |
|---|
| 1652 | g329 |
|---|
| 1653 | sg8 |
|---|
| 1654 | g330 |
|---|
| 1655 | ssS'_pd_instr_slit_ax_src/mono' |
|---|
| 1656 | p630 |
|---|
| 1657 | (dp631 |
|---|
| 1658 | g4 |
|---|
| 1659 | g22 |
|---|
| 1660 | sg6 |
|---|
| 1661 | g23 |
|---|
| 1662 | sg8 |
|---|
| 1663 | g24 |
|---|
| 1664 | ssS'_pd_instr_beam_size_eq' |
|---|
| 1665 | p632 |
|---|
| 1666 | (dp633 |
|---|
| 1667 | g4 |
|---|
| 1668 | g341 |
|---|
| 1669 | sg6 |
|---|
| 1670 | g342 |
|---|
| 1671 | sg8 |
|---|
| 1672 | g343 |
|---|
| 1673 | ssS'_pd_data_point_id' |
|---|
| 1674 | p634 |
|---|
| 1675 | (dp635 |
|---|
| 1676 | g6 |
|---|
| 1677 | S'char' |
|---|
| 1678 | p636 |
|---|
| 1679 | sg8 |
|---|
| 1680 | S' Arbitrary label identifying an entry in the table of\n diffractogram intensity values.' |
|---|
| 1681 | p637 |
|---|
| 1682 | ssS'_pd_calib_std_internal_mass_%' |
|---|
| 1683 | p638 |
|---|
| 1684 | (dp639 |
|---|
| 1685 | g4 |
|---|
| 1686 | S'0.0:100.0' |
|---|
| 1687 | p640 |
|---|
| 1688 | sg6 |
|---|
| 1689 | S'numb' |
|---|
| 1690 | p641 |
|---|
| 1691 | sg8 |
|---|
| 1692 | S' 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.' |
|---|
| 1693 | p642 |
|---|
| 1694 | ssS'_pd_proc_info_data_reduction' |
|---|
| 1695 | p643 |
|---|
| 1696 | (dp644 |
|---|
| 1697 | g6 |
|---|
| 1698 | S'char' |
|---|
| 1699 | p645 |
|---|
| 1700 | sg8 |
|---|
| 1701 | S' 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.' |
|---|
| 1702 | p646 |
|---|
| 1703 | ssS'_pd_instr_special_details' |
|---|
| 1704 | p647 |
|---|
| 1705 | (dp648 |
|---|
| 1706 | g6 |
|---|
| 1707 | S'char' |
|---|
| 1708 | p649 |
|---|
| 1709 | sg8 |
|---|
| 1710 | S' A brief description of the instrument giving\n details that cannot be given in other\n _pd_instr_ entries.' |
|---|
| 1711 | p650 |
|---|
| 1712 | ssS'_pd_proc_d_spacing' |
|---|
| 1713 | p651 |
|---|
| 1714 | (dp652 |
|---|
| 1715 | g4 |
|---|
| 1716 | S'0.0:' |
|---|
| 1717 | p653 |
|---|
| 1718 | sg6 |
|---|
| 1719 | S'numb' |
|---|
| 1720 | p654 |
|---|
| 1721 | sg8 |
|---|
| 1722 | S" d-spacing corresponding to an intensity point\n from Bragg's law, d = \\l/(2 sin\\q), in units of angstroms." |
|---|
| 1723 | p655 |
|---|
| 1724 | ssS'_pd_peak_2theta_centroid' |
|---|
| 1725 | p656 |
|---|
| 1726 | (dp657 |
|---|
| 1727 | g4 |
|---|
| 1728 | g5 |
|---|
| 1729 | sg6 |
|---|
| 1730 | g7 |
|---|
| 1731 | sg8 |
|---|
| 1732 | g9 |
|---|
| 1733 | ssS'_pd_meas_info_author_phone' |
|---|
| 1734 | p658 |
|---|
| 1735 | (dp659 |
|---|
| 1736 | g6 |
|---|
| 1737 | S'char' |
|---|
| 1738 | p660 |
|---|
| 1739 | sg8 |
|---|
| 1740 | S' 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.' |
|---|
| 1741 | p661 |
|---|
| 1742 | ssS'_pd_meas_intensity_monitor' |
|---|
| 1743 | p662 |
|---|
| 1744 | (dp663 |
|---|
| 1745 | g6 |
|---|
| 1746 | g422 |
|---|
| 1747 | sg8 |
|---|
| 1748 | g423 |
|---|
| 1749 | ssS'_pd_proc_energy_incident' |
|---|
| 1750 | p664 |
|---|
| 1751 | (dp665 |
|---|
| 1752 | g4 |
|---|
| 1753 | g413 |
|---|
| 1754 | sg6 |
|---|
| 1755 | g414 |
|---|
| 1756 | sg8 |
|---|
| 1757 | g415 |
|---|
| 1758 | ssS'_pd_meas_angle_phi' |
|---|
| 1759 | p666 |
|---|
| 1760 | (dp667 |
|---|
| 1761 | g4 |
|---|
| 1762 | g195 |
|---|
| 1763 | sg6 |
|---|
| 1764 | g196 |
|---|
| 1765 | sg8 |
|---|
| 1766 | g197 |
|---|
| 1767 | ssS'_pd_instr_soller_eq_src/mono' |
|---|
| 1768 | p668 |
|---|
| 1769 | (dp669 |
|---|
| 1770 | g4 |
|---|
| 1771 | g106 |
|---|
| 1772 | sg6 |
|---|
| 1773 | g107 |
|---|
| 1774 | sg8 |
|---|
| 1775 | g108 |
|---|
| 1776 | ssS'_pd_proc_ls_pref_orient_corr' |
|---|
| 1777 | p670 |
|---|
| 1778 | (dp671 |
|---|
| 1779 | g6 |
|---|
| 1780 | S'char' |
|---|
| 1781 | p672 |
|---|
| 1782 | sg8 |
|---|
| 1783 | S" 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." |
|---|
| 1784 | p673 |
|---|
| 1785 | ssS'_pd_meas_counts_background' |
|---|
| 1786 | p674 |
|---|
| 1787 | (dp675 |
|---|
| 1788 | g4 |
|---|
| 1789 | g60 |
|---|
| 1790 | sg6 |
|---|
| 1791 | g61 |
|---|
| 1792 | sg8 |
|---|
| 1793 | g62 |
|---|
| 1794 | ssS'_pd_instr_2theta_monochr_post' |
|---|
| 1795 | p676 |
|---|
| 1796 | (dp677 |
|---|
| 1797 | g4 |
|---|
| 1798 | g396 |
|---|
| 1799 | sg6 |
|---|
| 1800 | g397 |
|---|
| 1801 | sg8 |
|---|
| 1802 | g398 |
|---|
| 1803 | ssS'_pd_instr_soller_eq_spec/detc' |
|---|
| 1804 | p678 |
|---|
| 1805 | (dp679 |
|---|
| 1806 | g4 |
|---|
| 1807 | g106 |
|---|
| 1808 | sg6 |
|---|
| 1809 | g107 |
|---|
| 1810 | sg8 |
|---|
| 1811 | g108 |
|---|
| 1812 | ssS'_pd_phase_name' |
|---|
| 1813 | p680 |
|---|
| 1814 | (dp681 |
|---|
| 1815 | g6 |
|---|
| 1816 | S'char' |
|---|
| 1817 | p682 |
|---|
| 1818 | sg8 |
|---|
| 1819 | S' The name of the crystal phase identified by _pd_phase_id.\n It may be designated as unknown or by a structure type etc.' |
|---|
| 1820 | p683 |
|---|
| 1821 | ssS'_pd_peak_intensity' |
|---|
| 1822 | p684 |
|---|
| 1823 | (dp685 |
|---|
| 1824 | g4 |
|---|
| 1825 | S'0.0:' |
|---|
| 1826 | p686 |
|---|
| 1827 | sg6 |
|---|
| 1828 | S'numb' |
|---|
| 1829 | p687 |
|---|
| 1830 | sg8 |
|---|
| 1831 | S" 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." |
|---|
| 1832 | p688 |
|---|
| 1833 | ssS'_pd_calc_method' |
|---|
| 1834 | p689 |
|---|
| 1835 | (dp690 |
|---|
| 1836 | g6 |
|---|
| 1837 | S'char' |
|---|
| 1838 | p691 |
|---|
| 1839 | sg8 |
|---|
| 1840 | S' 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.' |
|---|
| 1841 | p692 |
|---|
| 1842 | ssS'_pd_instr_slit_ax_spec/anal' |
|---|
| 1843 | p693 |
|---|
| 1844 | (dp694 |
|---|
| 1845 | g4 |
|---|
| 1846 | g22 |
|---|
| 1847 | sg6 |
|---|
| 1848 | g23 |
|---|
| 1849 | sg8 |
|---|
| 1850 | g24 |
|---|
| 1851 | ssS'_pd_meas_2theta_range_min' |
|---|
| 1852 | p695 |
|---|
| 1853 | (dp696 |
|---|
| 1854 | g4 |
|---|
| 1855 | g468 |
|---|
| 1856 | sg6 |
|---|
| 1857 | g469 |
|---|
| 1858 | sg8 |
|---|
| 1859 | g470 |
|---|
| 1860 | ssS'_pd_proc_ls_prof_wR_factor' |
|---|
| 1861 | p697 |
|---|
| 1862 | (dp698 |
|---|
| 1863 | g4 |
|---|
| 1864 | g278 |
|---|
| 1865 | sg6 |
|---|
| 1866 | g279 |
|---|
| 1867 | sg8 |
|---|
| 1868 | g280 |
|---|
| 1869 | ssS'_pd_proc_2theta_corrected' |
|---|
| 1870 | p699 |
|---|
| 1871 | (dp700 |
|---|
| 1872 | g4 |
|---|
| 1873 | S'-180.0:180.0' |
|---|
| 1874 | p701 |
|---|
| 1875 | sg6 |
|---|
| 1876 | S'numb' |
|---|
| 1877 | p702 |
|---|
| 1878 | sg8 |
|---|
| 1879 | S' 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.' |
|---|
| 1880 | p703 |
|---|
| 1881 | ssS'_pd_instr_slit_ax_spec/detc' |
|---|
| 1882 | p704 |
|---|
| 1883 | (dp705 |
|---|
| 1884 | g4 |
|---|
| 1885 | g22 |
|---|
| 1886 | sg6 |
|---|
| 1887 | g23 |
|---|
| 1888 | sg8 |
|---|
| 1889 | g24 |
|---|
| 1890 | ssS'_pd_calib_std_external_block_id' |
|---|
| 1891 | p706 |
|---|
| 1892 | (dp707 |
|---|
| 1893 | g6 |
|---|
| 1894 | g78 |
|---|
| 1895 | sg8 |
|---|
| 1896 | g79 |
|---|
| 1897 | ssS'_pd_proc_info_datetime' |
|---|
| 1898 | p708 |
|---|
| 1899 | (dp709 |
|---|
| 1900 | g6 |
|---|
| 1901 | S'char' |
|---|
| 1902 | p710 |
|---|
| 1903 | sg8 |
|---|
| 1904 | S" 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." |
|---|
| 1905 | p711 |
|---|
| 1906 | ssS'_pd_meas_method_[]' |
|---|
| 1907 | p712 |
|---|
| 1908 | (dp713 |
|---|
| 1909 | g6 |
|---|
| 1910 | g121 |
|---|
| 1911 | ssS'_pd_spec_mounting' |
|---|
| 1912 | p714 |
|---|
| 1913 | (dp715 |
|---|
| 1914 | g6 |
|---|
| 1915 | S'char' |
|---|
| 1916 | p716 |
|---|
| 1917 | sg8 |
|---|
| 1918 | S' A description of how the specimen is mounted.' |
|---|
| 1919 | p717 |
|---|
| 1920 | ssS'_pd_instr_slit_ax_anal/detc' |
|---|
| 1921 | p718 |
|---|
| 1922 | (dp719 |
|---|
| 1923 | g4 |
|---|
| 1924 | g22 |
|---|
| 1925 | sg6 |
|---|
| 1926 | g23 |
|---|
| 1927 | sg8 |
|---|
| 1928 | g24 |
|---|
| 1929 | ssS'_pd_instr_soller_ax_src/mono' |
|---|
| 1930 | p720 |
|---|
| 1931 | (dp721 |
|---|
| 1932 | g4 |
|---|
| 1933 | g32 |
|---|
| 1934 | sg6 |
|---|
| 1935 | g33 |
|---|
| 1936 | sg8 |
|---|
| 1937 | g34 |
|---|
| 1938 | ssS'_pd_proc_recip_len_Q' |
|---|
| 1939 | p722 |
|---|
| 1940 | (dp723 |
|---|
| 1941 | g4 |
|---|
| 1942 | S'0.0:' |
|---|
| 1943 | p724 |
|---|
| 1944 | sg6 |
|---|
| 1945 | S'numb' |
|---|
| 1946 | p725 |
|---|
| 1947 | sg8 |
|---|
| 1948 | S' Length in reciprocal space (|Q|= 2\\p/d) corresponding to\n an intensity point. Units are inverse angstroms.' |
|---|
| 1949 | p726 |
|---|
| 1950 | ssS'_pd_meas_intensity_background' |
|---|
| 1951 | p727 |
|---|
| 1952 | (dp728 |
|---|
| 1953 | g6 |
|---|
| 1954 | g422 |
|---|
| 1955 | sg8 |
|---|
| 1956 | g423 |
|---|
| 1957 | ssS'_refln_[]' |
|---|
| 1958 | p729 |
|---|
| 1959 | (dp730 |
|---|
| 1960 | g6 |
|---|
| 1961 | g121 |
|---|
| 1962 | ssS'_pd_proc_intensity_norm' |
|---|
| 1963 | p731 |
|---|
| 1964 | (dp732 |
|---|
| 1965 | g4 |
|---|
| 1966 | g45 |
|---|
| 1967 | sg6 |
|---|
| 1968 | g46 |
|---|
| 1969 | sg8 |
|---|
| 1970 | g47 |
|---|
| 1971 | ssS'_pd_prep_conditions' |
|---|
| 1972 | p733 |
|---|
| 1973 | (dp734 |
|---|
| 1974 | g6 |
|---|
| 1975 | S'char' |
|---|
| 1976 | p735 |
|---|
| 1977 | sg8 |
|---|
| 1978 | S' A description of how the material was prepared\n (reaction conditions etc.)' |
|---|
| 1979 | p736 |
|---|
| 1980 | ss. |
|---|
