data_include_dependent_dictionaries.
_include_file cif_core.dic
_dictionary_name cif_pd.dic _dictionary_version 0.8 _dictionary_update 1994-07-07 _dictionary_history ; 1991-08-28 Initial definitions B.H. Toby 1991-09-15 More definitions added B.H. Toby 1991-09-21 Still More definitions B.H. Toby 1991-09-24 Some updates from down under |:-) S.R. Hall 1991-10-07 Unable to leave well enough alone... B.H. Toby 1991-10-10 Some additional fine tuning (-:| S.R. Hall 1991-10-14 Minor touchups B.H. Toby 1991-12-08 Back to Work... B.H. Toby 1992-01-07 Add _pd_refln_ to allow for mixtures B.H. Toby 1992-02-07 Some redefinitions S.R. Hall 1992-02-25 Defining standards is a fiddly business S.R. Hall 1992-03-18 And still more... B.H. Toby 1992-05-22 Minor cleanup B.H. Toby 1992-05-23 Quasar says that all is OK now... S.R. Hall 1992-05-30 Changes from comments @ APD-II B.H. Toby 1992-08-18 Add calculated pattern definitions B.H. Toby 1992-08-28 Change 'powder' to 'pw' B.H. Toby 1992-08-31 Major overhaul of some definitions B.H. Toby 1992-09-01 Small adjustments S.R. Hall 1992-10-01 Change 'pw' to 'pd' B.H. Toby 1993-04-16 Change usage for multiple detectors B.H. Toby 1993-04-19 Change *_raw_ to *_meas_; *_sample_ to *_samp_ Install new DDL commands; new *_phase_ group S.R. Hall 1993-05-22 Fix _pd_calib_ defs; Minor editing B.H. Toby 1993-05-31 Still more minor editing B.H. Toby 1993-06-02 Application of new DDL commands S.R. Hall 1993-08-13 Last stop before Bejing, more descriptive entries & more descriptive text added; support for film data. B.H. Toby 1993-10-27 My two cents worth I.D. Brown 1994-01-23 Change two to 2.5; sample to specimen. B.H. Toby 1994-03-13 Change date/time usage Be more careful about pd_proc usage: separate data & processing conditions B.H. Toby 1994-04-11 Start work on categories: move all diffractogram items (that might ever be in a single loop) into pd_data. B.H. Toby 1994-05-11 Start revisions based on I.D. Brown's comments B.H. Toby 1994-06-25 Complete revisions prior to ACA B.H. Toby ;
_name '_pd_block_[pd]' _category dictionary_definition _type null _definition ; _pd_block_id is used to assign a unique id code to a data block. This code is then used for references between different blocks. Note that a data block may contain only a single diffraction dataset or information about a single crystalline phase. Yet a single diffraction measurement may yield structural information on more than one phase, or a single structural determination may use more than one dataset. Alternatively, results from a single dataset, such as calibration parameters from measurements of a standard, may be used for many subsequent analyses. Through use of the id code, a reference made between datasets may be preserved when the file is exported from the laboratory where the CIF originated. The id code assigned to each data block should be unique with respect to id code assigned for any other data block in the world. The naming scheme chosen for the block-id format is designed to ensure uniqueness. It is the responsibility of a data archive site or local laboratory to create a catalogue of block id's, if that site wishes to resolve these references. ;
_name '_pd_block_id' _category pd_id _type char _list both loop_ _example 1991-15-09T16:54|Si-std|B.Toby|D500#1234-987 1991-15-09T16:54|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV _definition ; Used to assign a unique character string to a block. Note that this code is not intended to be parsed; the concatenation of several strings is used in order to generate a string that can reasonably be expected to be unique. This code is assigned by the originator of the dataset and is used for references between different CIF blocks. This will occur when more than one crystalline phase is present in a sample (_pd_phase_id), or when more than one dataset (e.g. X-ray plus neutron) is used for structural analysis. It will also be used for references to calibration measurements (see for example _pd_calib_std_external_id). The id will normally be created when the block is first created. It is possible to loop more than one id for a block: if changes or additions are later made to the block, a new id may be assigned, but the original name should be retained. The format for the id code is:| | | is the date and time the CIF was created or modified. is an arbitrary name assigned by the originator of the dataset. It will usually match the name of the phase and possibly the data_ name. It may be a sample name. is the name of the person who measured the diffractogram, prepared or modified the CIF. is a unique name [so far as possible] for the data collection instrument, preferably containing the instrument serial number for commercial instruments. It is also possible to use the Internet name or address for the instrument computer as a unique name. As blocks are created in a CIF, the original should be retained, but the may be changed and the will always change. The will usually match either the _pd_meas_datetime_initiated or the _pd_proc_info_datetime entry. Within each section of the code, the following characters may be used: A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ] The sections are separated with vertical bars '|' which are not allowed within the sections. Blank spaces may also not be used. Capitalization be may used within the id code but should not be considered significant - searches for dataset id names should be case insensitive. Date-time entries are in the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz' Use of seconds and a time zone is optional, but use of hours and minutes is strongly encouraged as this will help ensure that id code is unique. An archive site that wishes to make CIF files available via WWW may substitute the URL for the file containing the appropriate block for the final two sections of the id ( and ). Note that this should not be done unless the archive site is prepared to keep the file available on-line indefinitely. ;
_name '_pd_calc_[pd]' _category dictionary_definition _type null _definition ; This section is used for storing a computed diffractogram trace. This may be a simulated powder pattern for a material from a program such as LAZY/PULVERIX or the computed intensities from a Rietveld refinement. ;
loop_ _name '_pd_calc_intensity_net' '_pd_calc_intensity_total' _category pd_data _type numb _list yes _esd no _enumeration_range 0.0: _definition ; Intensity values for a computed diffractogram at each angle setting. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc_number_of_points and point positions may be defined using _pd_proc_2theta_range_ or _pd_proc_2theta_corrected. Use _pd_calc_intensity_net if the computed diffractogram does not contain background or normalization corrections and thus is specified on the same scale as the _pd_proc_intensity_net. Use _pd_calc_intensity_total if the computed diffraction pattern includes background or normalization corrections (or both) and thus is specified on the same scale as the observed intensities (_pd_meas_counts_ or _pd_meas_intensity_). If an observed pattern is included, _pd_calc_intensity_ should be looped with either _pd_proc_intensity_net, _pd_meas_counts_ or _pd_meas_intensity_) ;
loop_ _name '_pd_calc_intensity_net' '_pd_calc_intensity_total' _category pd_data _type numb _list yes _esd no _enumeration_range 0.0: _definition ; Intensity values for a computed diffractogram at each angle setting. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc_number_of_points and point positions may be defined using _pd_proc_2theta_range_ or _pd_proc_2theta_corrected. Use _pd_calc_intensity_net if the computed diffractogram does not contain background or normalization corrections and thus is specified on the same scale as the _pd_proc_intensity_net. Use _pd_calc_intensity_total if the computed diffraction pattern includes background or normalization corrections (or both) and thus is specified on the same scale as the observed intensities (_pd_meas_counts_ or _pd_meas_intensity_). If an observed pattern is included, _pd_calc_intensity_ should be looped with either _pd_proc_intensity_net, _pd_meas_counts_ or _pd_meas_intensity_) ;
_name '_pd_calc_method' _category pd_calc _type char _list yes _definition ; A description of the method used for calculation of the intensities in _pd_calc_intensity. If the pattern was calculated from crystal structure data, the atom coordinates and other crystallographic information should be included using the CIF Core _atom_site_ and _cell_ data items. ;
loop_ _name '_pd_calib_2theta_offset' '_pd_calib_2theta_off_point' '_pd_calib_2theta_off_min' '_pd_calib_2theta_off_max' _category pd_instr _type numb _list both _list_reference '_pd_calib_detector_id' _enumeration_range -180.0:180.0 _definition ; _pd_calib_2theta_offset defines an offset angle (in degrees) used to calibrate 2\q (as defined in _pd_meas_2theta_) Calibration is done by adding the offset: 2\q~calibrated~ = 2\q~measured~ + 2\q~offset~ For cases where the _pd_calib_2theta_offset value is not a constant, but rather varies with 2\q, a set of offset values can be supplied in a loop. In this case, the value where the offset has been determined can be specified as _pd_calib_2theta_off_point. Alternatively a range where the offset is applicable can be specified using _pd_calib_2theta_off_min and _pd_calib_2theta_off_max. ;
loop_ _name '_pd_calib_2theta_offset' '_pd_calib_2theta_off_point' '_pd_calib_2theta_off_min' '_pd_calib_2theta_off_max' _category pd_instr _type numb _list both _list_reference '_pd_calib_detector_id' _enumeration_range -180.0:180.0 _definition ; _pd_calib_2theta_offset defines an offset angle (in degrees) used to calibrate 2\q (as defined in _pd_meas_2theta_) Calibration is done by adding the offset: 2\q~calibrated~ = 2\q~measured~ + 2\q~offset~ For cases where the _pd_calib_2theta_offset value is not a constant, but rather varies with 2\q, a set of offset values can be supplied in a loop. In this case, the value where the offset has been determined can be specified as _pd_calib_2theta_off_point. Alternatively a range where the offset is applicable can be specified using _pd_calib_2theta_off_min and _pd_calib_2theta_off_max. ;
loop_ _name '_pd_calib_2theta_offset' '_pd_calib_2theta_off_point' '_pd_calib_2theta_off_min' '_pd_calib_2theta_off_max' _category pd_instr _type numb _list both _list_reference '_pd_calib_detector_id' _enumeration_range -180.0:180.0 _definition ; _pd_calib_2theta_offset defines an offset angle (in degrees) used to calibrate 2\q (as defined in _pd_meas_2theta_) Calibration is done by adding the offset: 2\q~calibrated~ = 2\q~measured~ + 2\q~offset~ For cases where the _pd_calib_2theta_offset value is not a constant, but rather varies with 2\q, a set of offset values can be supplied in a loop. In this case, the value where the offset has been determined can be specified as _pd_calib_2theta_off_point. Alternatively a range where the offset is applicable can be specified using _pd_calib_2theta_off_min and _pd_calib_2theta_off_max. ;
loop_ _name '_pd_calib_2theta_offset' '_pd_calib_2theta_off_point' '_pd_calib_2theta_off_min' '_pd_calib_2theta_off_max' _category pd_instr _type numb _list both _list_reference '_pd_calib_detector_id' _enumeration_range -180.0:180.0 _definition ; _pd_calib_2theta_offset defines an offset angle (in degrees) used to calibrate 2\q (as defined in _pd_meas_2theta_) Calibration is done by adding the offset: 2\q~calibrated~ = 2\q~measured~ + 2\q~offset~ For cases where the _pd_calib_2theta_offset value is not a constant, but rather varies with 2\q, a set of offset values can be supplied in a loop. In this case, the value where the offset has been determined can be specified as _pd_calib_2theta_off_point. Alternatively a range where the offset is applicable can be specified using _pd_calib_2theta_off_min and _pd_calib_2theta_off_max. ;
_name '_pd_calib_[pd]' _category dictionary_definition _type null _definition ; This section defines parameters used for calibration of the instrument used directly or indirectly in the interpretation of this dataset. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel. ; loop_ _example _example_detail ; _pd_calib_std_external_id QuartzPlate|D500#1234-987|B.Toby|91-15-09|14:02 _pd_calib_std_external_name 'Arkansas Stone quartz plate' ; ; Example 1 ;
_name '_pd_calib_conversion_eqn' _category pd_instr _type char _definition ; The calibration function to convert a channel number supplied in _pd_meas_detector_id for a position sensitive or energy dispersive detector or the distance supplied in _pd_meas_distance_value to Q, energy, angle... Use _pd_calib_std_external_* to define a pointer to the file or data block containing the information used to define this function. ;
_name '_pd_calib_detector_id' _category pd_instr _type char _list yes _list_mandatory yes _list_link_child '_pd_meas_detector_id' _definition ; A code which identifies the detector or channel number in a position sensitive, energy dispersive or other multiple detector instrument. Note that this code should match the code name used for _pd_meas_detector_id. ;
data_pd_calib_detector_response.
_name '_pd_calib_detector_response' _category pd_instr _type numb _list yes _list_reference '_pd_calib_detector_id' _enumeration_range 0.0: _definition ; A value that indicates the relative sensitivity of each detector. This can compensate for differences in electronics, size and collimation. Usually, one detector or the mean for all detectors will be given a value of 1. ;
data_pd_calib_special_details.
_name '_pd_calib_special_details' _category pd_instr _type char _definition ; Descriptive information about how the instrument was calibrated, particularly for instruments where calibration information is used to make hardware settings that would otherwise be invisible once data collection is completed. Do not use this item to specify information that can be specified using other _pd_calib_* items. ;
loop_ _name '_pd_calib_std_external_id' '_pd_calib_std_external_name' _category pd_instr _type char _list both _list_reference '_pd_calib_detector_id' _definition ; Identifies the dataset used as an external standard for the diffraction angle or the intensity calibrations. *_name specifies the name of the material and *_id the _pd_block_id for the CIF containing calibration measurements. If more than one dataset is used for calibration, these fields may be looped. ;
loop_ _name '_pd_calib_std_external_id' '_pd_calib_std_external_name' _category pd_instr _type char _list both _list_reference '_pd_calib_detector_id' _definition ; Identifies the dataset used as an external standard for the diffraction angle or the intensity calibrations. *_name specifies the name of the material and *_id the _pd_block_id for the CIF containing calibration measurements. If more than one dataset is used for calibration, these fields may be looped. ;
data_pd_calib_std_internal_atom_%.
_name '_pd_calib_std_internal_atom_%' _category pd_instr _type numb _list both _list_reference '_pd_calib_detector_id' _esd yes _esd_default 0.0 _enumeration_range 0.0:100.0 _definition ; Atom percent present of the internal standard specified by the data item _pd_calib_std_internal_name. ;
data_pd_calib_std_internal_name.
_name '_pd_calib_std_internal_name' _category pd_instr _type char _list both _list_reference '_pd_calib_detector_id' loop_ _example 'NIST 640a Silicon standard' 'Al2O3' _definition ; Identity of material(s) used as an internal intensity standard. ;
_name '_pd_char_[pd]' _category dictionary_definition _type null _definition ; This section contains experimental (non-diffraction) information relevant to the chemical and physical nature of the material. ;
loop_ _name '_pd_char_atten_coef_mu_obs' '_pd_char_atten_coef_mu_calc' _category pd_char _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal millimetres' *1.0 '_cm' 'reciprocal centimetres' /10. _definition ; The observed and calculated linear attenuation coefficient, \m. (Sometimes referred to as the mass absorption coefficient). The calculated \m will be obtained from atomic content of the cell, the density (allowing for specimen packing) and the radiation wavelength. The observed \m will be determined by a transmission measurement. Note that _pd_char_atten_coef_mu_calc will differ from _exptl_absorpt_coefficient_mu due if the packing density is not unity. ;
loop_ _name '_pd_char_atten_coef_mu_obs' '_pd_char_atten_coef_mu_calc' _category pd_char _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal millimetres' *1.0 '_cm' 'reciprocal centimetres' /10. _definition ; The observed and calculated linear attenuation coefficient, \m. (Sometimes referred to as the mass absorption coefficient). The calculated \m will be obtained from atomic content of the cell, the density (allowing for specimen packing) and the radiation wavelength. The observed \m will be determined by a transmission measurement. Note that _pd_char_atten_coef_mu_calc will differ from _exptl_absorpt_coefficient_mu due if the packing density is not unity. ;
_name '_pd_char_colour' _category pd_char _type char loop_ _example dark_green orange_red brownish_red yellow_metallic _definition ; The colour of the material used for the measurement. To facilitate searching, the following guidelines for colour naming developed by Peter Bayliss for the ICDD should be followed. Note that combinations of descriptors are separated by an underscore. Allowed colours are: colourless, white, black, gray, brown, red, pink, orange, yellow, green, blue, violet Colours may be modified using prefixes of: light, dark, whitish, blackish, grayish, brownish, reddish, pinkish, orangish, yellowish, greenish, bluish Intermediate hues may be indicated with two colours: e.g. blue_green or bluish_green For metallic materials, the term metallic may be added: e.g. reddish_orange_metallic for copper The ICDD standard allows commas to be used for minerals that occur with ranges of colours; however this usage is not appropriate for description of a single sample. ;
data_pd_char_particle_morphology.
_name '_pd_char_particle_morphology' _category pd_char _type char _definition ; A description of the sample morphology and estimates for particle sizes (before grinding/sieving, if noted by _pd_spec_preparation). Include the method used for these estimates (SEM, visual estimate...). ;
_name '_pd_char_special_details' _category pd_char _type char _definition ; Additional characterization information relevant to the sample or documentation of non-routine processing steps used for characterization. ;
data_pd_instr_2theta_monochr_.
loop_ _name '_pd_instr_2theta_monochr_pre' '_pd_instr_2theta_monochr_post' _category pd_instr _type numb _list both _definition ; The 2\q angle for pre-specimen or post-specimen monochromator (see _pd_instr_monochr_pre_spec and _pd_instr_monochr_post_spec). ;
data_pd_instr_2theta_monochr_.
loop_ _name '_pd_instr_2theta_monochr_pre' '_pd_instr_2theta_monochr_post' _category pd_instr _type numb _list both _definition ; The 2\q angle for pre-specimen or post-specimen monochromator (see _pd_instr_monochr_pre_spec and _pd_instr_monochr_post_spec). ;
_name '_pd_instr_[pd]' _category dictionary_definition _type null loop_ _example _example_detail ; _pd_instr_slit_eq_src/samp 1. _pd_instr_slit_eq_anal/detc 0.2 _pd_instr_radiation_probe x-ray _pd_instr_geometry Bragg-Brentano _pd_instr_monochr_post_spec 'graphite (0001)' _pd_instr_cons_illum_flag no ; ; ; _definition ; This section contains information relevant to the instrument used for the diffraction measurement. For most laboratories, very little of this information will change, so a standard file may be prepared and included with each dataset. Note that several definitions in the core CIF dictionary are relevant here. For example, use: _diffrn_radiation_wavelength for the source wavelength, _diffrn_radiation_type for the X-ray wavelength type, _diffrn_radiation_source for the radiation source, _diffrn_radiation_polaris_ratio for the source polarization. For datasets measured with partially monochromatized radiation, for example, where both K\a~1~ and K\a~2~ are present, it is important that all wavelengths present be included using a loop_ for _diffrn_radiation_wavelength, possibly with _diffrn_radiation_wavelength_id and _diffrn_radiation_wavelength_wt. It may also be useful to create a "dummy" id to use for labeling peaks/reflections where the K\a~1~ and K\a~2~ wavelengths are not resolved. Set _diffrn_radiation_wavelength_wt to be 0 for such a dummy id. In the _pd_instr_ definitions, the term monochromator refers to a primary beam (pre-sample) monochromator and the term analyser refers to post-diffraction (post-sample) monochromator. The analyser may be fixed for specific wavelength or may be capable of being scanned. It is strongly recommended that _pd_instr_radiation_probe be specified for all datasets. ;
loop_ _name '_pd_instr_beam_size_ax' '_pd_instr_beam_size_eq' _category pd_data _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Axial and equatorial dimensions of the radiation beam at the specimen position. ;
loop_ _name '_pd_instr_beam_size_ax' '_pd_instr_beam_size_eq' _category pd_data _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Axial and equatorial dimensions of the radiation beam at the specimen position. ;
data_pd_instr_cons_illum_flag.
_name '_pd_instr_cons_illum_flag' _category pd_instr _list no _type char loop_ _enumeration yes no _definition ; Use 'yes' for instruments where the divergence slit is theta-compensated to yield a constant illumination length (also see '_pd_instr_cons_illum_len'). For other flat-plate instruments, where the illumination length changes with 2\q, specify 'no'. Note that if the length is know, it may be specified using '_pd_instr_var_illum_len'. ;
_name '_pd_instr_cons_illum_len' _category pd_instr _list no _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Length of the specimen that is illuminated by the radiation source (in millimetres). Use _pd_instr_cons_illum_len for instruments where the illumination length does not vary with 2\q, by adjustment of the divergence slits (sometimes known as \q-compensated slits). Use _pd_instr_cons_illum_len for instruments where the divergence slit is fixed so that the illumination length varies with 2\q when the length is known. ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_dist_src/mono' '_pd_instr_dist_mono/samp' '_pd_instr_dist_src/samp' '_pd_instr_dist_samp/anal' '_pd_instr_dist_anal/detc' '_pd_instr_dist_samp/detc' _category pd_instr _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. '_m' 'metres' *1000. _enumeration_range 0.0: _list both _definition ; Specifies distances relevant to the instrument geometry: dist_src/mono, the distance from the radiation source to the monochromator, dist_mono/samp, the distance from the monochromator to the specimen, dist_src/samp, the distance from the radiation source to the specimen, dist_samp/anal, the distance from the specimen to the analyser, dist_anal/detc, the distance from the analyser to the detector, dist_samp/detc, the distance from the specimen to the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use. Also, _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. For multiple detector instruments it may be necessary to loop _pd_instr_dist_*detc values with the detector id's (_pd_calib_detector_id). ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_ax_src/mono' '_pd_instr_divg_ax_mono/samp' '_pd_instr_divg_ax_src/samp' '_pd_instr_divg_ax_samp/anal' '_pd_instr_divg_ax_anal/detc' '_pd_instr_divg_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_ax_). ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_divg_eq_src/mono' '_pd_instr_divg_eq_mono/samp' '_pd_instr_divg_eq_src/samp' '_pd_instr_divg_eq_samp/anal' '_pd_instr_divg_eq_anal/detc' '_pd_instr_divg_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by slits or other beam-line optics other than Soller slits (see _pd_instr_soller_eq_). eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
_name '_pd_instr_geometry' _category pd_instr _type char loop_ _example Bragg-Brentano Guinier ; Parallel beam non-focussing optics with channel cut monochromator and linear position sensitive detector ; _definition ; A description of the diffractometer type or geometry. ;
_name '_pd_instr_location' _category pd_instr _type char _example 'SEPD diffractometer, IPNS, Argonne National Lab (USA)' _definition ; The name and location of the instrument where measurements were made. This is used primarily to identify datasets measured away from the author's home facility, at shared resources such as a reactor or spallation source. ;
loop_ _name '_pd_instr_monochr_pre_spec' '_pd_instr_monochr_post_spec' _category pd_instr _type char _list both loop_ _example 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite (0001)' 'Si (111), antiparallel' _definition ; Indicates the method used to obtain monochromatic radiation. Use _pd_instr_monochr_pre_spec to describe the primary beam monochromator (pre-specimen monochromation). Use _pd_instr_monochr_post_spec to specify the post-diffraction analyzer (post-specimen) monochromation. When a monochromator crystal is used, the material and the indices of the Bragg reflection are specified. Note that monochromators may have either 'parallel' or 'anti-parallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. Note that in a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the sample and monochromator will be parallel when 2\q~monochromator~ is equal to 2\q~specimen~ while for an anti-parallel geometry, the diffracting planes in the sample and monochromator will be perpendicular when 2\q~monochromator~ is equal to [90 - 2\q~specimen~]. ;
loop_ _name '_pd_instr_monochr_pre_spec' '_pd_instr_monochr_post_spec' _category pd_instr _type char _list both loop_ _example 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite (0001)' 'Si (111), antiparallel' _definition ; Indicates the method used to obtain monochromatic radiation. Use _pd_instr_monochr_pre_spec to describe the primary beam monochromator (pre-specimen monochromation). Use _pd_instr_monochr_post_spec to specify the post-diffraction analyzer (post-specimen) monochromation. When a monochromator crystal is used, the material and the indices of the Bragg reflection are specified. Note that monochromators may have either 'parallel' or 'anti-parallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. Note that in a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the sample and monochromator will be parallel when 2\q~monochromator~ is equal to 2\q~specimen~ while for an anti-parallel geometry, the diffracting planes in the sample and monochromator will be perpendicular when 2\q~monochromator~ is equal to [90 - 2\q~specimen~]. ;
data_pd_instr_radiation_probe.
_name '_pd_instr_radiation_probe' _category pd_instr _type char loop_ _enumeration x-ray neutron electron _definition ; Code for the type of radiation used. It is strongly encouraged that this field be specified for all powder diffraction data so that the probe radiation can be simply determined. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_ax_src/mono' '_pd_instr_slit_ax_mono/samp' '_pd_instr_slit_ax_src/samp' '_pd_instr_slit_ax_samp/anal' '_pd_instr_slit_ax_anal/detc' '_pd_instr_slit_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_slit_eq_src/mono' '_pd_instr_slit_eq_mono/samp' '_pd_instr_slit_eq_src/samp' '_pd_instr_slit_eq_samp/anal' '_pd_instr_slit_eq_anal/detc' '_pd_instr_slit_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle.) Values are the width of the slit (in millimetres) defining: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_ax_src/mono' '_pd_instr_soller_ax_mono/samp' '_pd_instr_soller_ax_src/samp' '_pd_instr_soller_ax_samp/anal' '_pd_instr_soller_ax_anal/detc' '_pd_instr_soller_ax_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: ax_src/mono, collimation between the radiation source and the monochromator, ax_mono/samp, collimation between the monochromator and the specimen, ax_src/samp, collimation between the radiation source and the specimen, ax_samp/anal, collimation between the specimen and the analyser, ax_anal/detc, collimation between the analyser and the detector, ax_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_soller_eq_src/mono' '_pd_instr_soller_eq_mono/samp' '_pd_instr_soller_eq_src/samp' '_pd_instr_soller_eq_samp/anal' '_pd_instr_soller_eq_anal/detc' '_pd_instr_soller_eq_samp/detc' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'degrees' *1.0 '_min' 'minutes' /60. '_sec' 'seconds' /3600. _definition ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angle as limited by Soller slits located between: eq_src/mono, collimation between the radiation source and the monochromator, eq_mono/samp, collimation between the monochromator and the specimen, eq_src/samp, collimation between the radiation source and the specimen, eq_samp/anal, collimation between the specimen and the analyser, eq_anal/detc, collimation between the analyser and the detector, eq_samp/detc, collimation between the specimen and the detector. Note, _src/samp is used in place of _src/mono and _mono/samp, if there is no monochromator in use and _samp/detc is used in place of _samp/anal and _anal/detc, if there is no analyser in use. ;
loop_ _name '_pd_instr_source_size_ax' '_pd_instr_source_size_eq' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Axial and equatorial intrinsic dimensions of the radiation source. ;
loop_ _name '_pd_instr_source_size_ax' '_pd_instr_source_size_eq' _category pd_instr _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Axial and equatorial intrinsic dimensions of the radiation source. ;
data_pd_instr_special_details.
_name '_pd_instr_special_details' _category pd_instr _type char _definition ; A brief description of the instrument giving details that cannot be given in other _pd_instr_ entries. ;
_name '_pd_instr_var_illum_len' _category pd_data _list yes _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _definition ; Length of the specimen that is illuminated by the radiation source (in millimetres) for instruments where the illumination length varies with 2\q (fixed divergence slits). The _pd_instr_var_illum_len values should be included in the same loop as the intensity measurements (_pd_meas_). See _pd_instr_cons_illum_len for instruments where the divergence slit is \q-compensated to yield a constant illumination length. ;
_name '_pd_meas_2theta_fixed' _category pd_meas_method _type numb _esd yes _enumeration_range -180.0:180.0 _definition ; The 2\q diffraction angle in degrees for measurements in a white-beam fixed angle experiment. For measurements where 2\q is scanned see _pd_meas_2theta_scan or _pd_meas_2theta_range_*. ;
loop_ _name '_pd_meas_2theta_range_min' '_pd_meas_2theta_range_max' '_pd_meas_2theta_range_inc' _category pd_meas_method _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_meas_2theta_scan values for datasets measured with a constant step size. ;
loop_ _name '_pd_meas_2theta_range_min' '_pd_meas_2theta_range_max' '_pd_meas_2theta_range_inc' _category pd_meas_method _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_meas_2theta_scan values for datasets measured with a constant step size. ;
loop_ _name '_pd_meas_2theta_range_min' '_pd_meas_2theta_range_max' '_pd_meas_2theta_range_inc' _category pd_meas_method _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_meas_2theta_scan values for datasets measured with a constant step size. ;
_name '_pd_meas_2theta_scan' _category pd_data _type numb _list yes _esd yes _enumeration_range -180.0:180.0 _definition ; 2\q diffraction angle (in degrees) for intensity points measured in a scanning method. The scan method used (e.g. continuous or step scan) should be specified in item _pd_meas_scan_method. For fixed 2\q (white-beam) experiments, use _pd_meas_2theta_fixed. In the case of continuous scan datasets, the 2\q value should be the value at the mid-point of the counting period. Associated with each _pd_meas_2theta_scan value will be _pd_meas_counts_ items. The 2\q values should not be corrected for non-linearity, zero offset, etc. Corrected values may be specified using _pd_proc_2theta_corrected. Note that for datasets taken with constant step size, _pd_meas_2theta_range_ (_min, _max, and _inc) may be used instead of _pd_meas_2theta_scan. ;
_name '_pd_meas_[pd]' _category dictionary_definition _type null loop_ _example _example_detail ; _pd_meas_author_name 'Lachlan Cranswick' _pd_meas_author_email lachlan@dmp.csiro.au _pd_meas_author_address ? _pd_meas_datetime_initiated 1992-03-23T17:20 _pd_meas_scan_method step _pd_meas_2theta_range_min 6.0 _pd_meas_2theta_range_max 164.0 _pd_meas_2theta_range_inc 0.025 _pd_meas_step_count_time 2.0 ; ; Example 1 ; _definition ; This section contains the measured diffractogram and information about conditions used for measurement of the diffraction dataset, prior to processing and application of correction terms. While additional information may be added to the CIF as data are processed and transported between laboratories (possibly with addition of a new _pd_block_id entry), the information in this section of the CIF wil rarely be changed once data collection is complete. Where possible, measurements in this section should have no post-collection processing applied (normalizations, corrections, smoothing, zero-offset corrections, etc.). Such corrected measurements should be recorded in the _pd_proc_ section. Datasets that are measured as counts, where the estimated standard deviations (e.s.d.'s) are the square-root of the intensity, should be recorded in the _pd_meas_counts_* fields. All other intensity values should be recorded using _pd_meas_intensity_*. ;
loop_ _name '_pd_meas_angle_chi' '_pd_meas_angle_omega' '_pd_meas_angle_phi' '_pd_meas_angle_2theta' _category pd_data _type numb _list yes _enumeration_range -180.0:180.0 _definition ; The diffractometer angles in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography, Vol. 4, p 276. ;
loop_ _name '_pd_meas_angle_chi' '_pd_meas_angle_omega' '_pd_meas_angle_phi' '_pd_meas_angle_2theta' _category pd_data _type numb _list yes _enumeration_range -180.0:180.0 _definition ; The diffractometer angles in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography, Vol. 4, p 276. ;
loop_ _name '_pd_meas_angle_chi' '_pd_meas_angle_omega' '_pd_meas_angle_phi' '_pd_meas_angle_2theta' _category pd_data _type numb _list yes _enumeration_range -180.0:180.0 _definition ; The diffractometer angles in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography, Vol. 4, p 276. ;
loop_ _name '_pd_meas_angle_chi' '_pd_meas_angle_omega' '_pd_meas_angle_phi' '_pd_meas_angle_2theta' _category pd_data _type numb _list yes _enumeration_range -180.0:180.0 _definition ; The diffractometer angles in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography, Vol. 4, p 276. ;
loop_ _name '_pd_meas_info_author_name' '_pd_meas_info_author_email' '_pd_meas_info_author_address' '_pd_meas_info_author_telephone' '_pd_meas_info_author_FAX' _category pd_meas_info _type char _list yes _definition ; The name, address and telephone of the person who measured the dataset (for more than one person use a loop to specify multiple values). ;
loop_ _name '_pd_meas_info_author_name' '_pd_meas_info_author_email' '_pd_meas_info_author_address' '_pd_meas_info_author_telephone' '_pd_meas_info_author_FAX' _category pd_meas_info _type char _list yes _definition ; The name, address and telephone of the person who measured the dataset (for more than one person use a loop to specify multiple values). ;
loop_ _name '_pd_meas_info_author_name' '_pd_meas_info_author_email' '_pd_meas_info_author_address' '_pd_meas_info_author_telephone' '_pd_meas_info_author_FAX' _category pd_meas_info _type char _list yes _definition ; The name, address and telephone of the person who measured the dataset (for more than one person use a loop to specify multiple values). ;
loop_ _name '_pd_meas_info_author_name' '_pd_meas_info_author_email' '_pd_meas_info_author_address' '_pd_meas_info_author_telephone' '_pd_meas_info_author_FAX' _category pd_meas_info _type char _list yes _definition ; The name, address and telephone of the person who measured the dataset (for more than one person use a loop to specify multiple values). ;
loop_ _name '_pd_meas_info_author_name' '_pd_meas_info_author_email' '_pd_meas_info_author_address' '_pd_meas_info_author_telephone' '_pd_meas_info_author_FAX' _category pd_meas_info _type char _list yes _definition ; The name, address and telephone of the person who measured the dataset (for more than one person use a loop to specify multiple values). ;
loop_ _name '_pd_meas_counts_total' '_pd_meas_counts_background' '_pd_meas_counts_container' '_pd_meas_counts_monitor' _category pd_data _type numb _list yes _esd no _enumeration_range 0: _definition ; Counts measured at the as a function of angle, time, channel, or some other variable (see _pd_meas_2theta_ ...) The defined fields are: _pd_meas_counts_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_counts_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_counts_container: the specimen container or mounting without a specimen, includes background; _pd_meas_counts_monitor: counts measured by an incident beam monitor to calibrate the flux on the sample. Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas_step_count_time. E.s.d.'s may not be specified for these values as they will be the square-root of the number of counts. (If this is not true, the numbers are not counts and thus should be specified as _pd_meas_intensity_ values). ;
loop_ _name '_pd_meas_counts_total' '_pd_meas_counts_background' '_pd_meas_counts_container' '_pd_meas_counts_monitor' _category pd_data _type numb _list yes _esd no _enumeration_range 0: _definition ; Counts measured at the as a function of angle, time, channel, or some other variable (see _pd_meas_2theta_ ...) The defined fields are: _pd_meas_counts_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_counts_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_counts_container: the specimen container or mounting without a specimen, includes background; _pd_meas_counts_monitor: counts measured by an incident beam monitor to calibrate the flux on the sample. Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas_step_count_time. E.s.d.'s may not be specified for these values as they will be the square-root of the number of counts. (If this is not true, the numbers are not counts and thus should be specified as _pd_meas_intensity_ values). ;
loop_ _name '_pd_meas_counts_total' '_pd_meas_counts_background' '_pd_meas_counts_container' '_pd_meas_counts_monitor' _category pd_data _type numb _list yes _esd no _enumeration_range 0: _definition ; Counts measured at the as a function of angle, time, channel, or some other variable (see _pd_meas_2theta_ ...) The defined fields are: _pd_meas_counts_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_counts_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_counts_container: the specimen container or mounting without a specimen, includes background; _pd_meas_counts_monitor: counts measured by an incident beam monitor to calibrate the flux on the sample. Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas_step_count_time. E.s.d.'s may not be specified for these values as they will be the square-root of the number of counts. (If this is not true, the numbers are not counts and thus should be specified as _pd_meas_intensity_ values). ;
loop_ _name '_pd_meas_counts_total' '_pd_meas_counts_background' '_pd_meas_counts_container' '_pd_meas_counts_monitor' _category pd_data _type numb _list yes _esd no _enumeration_range 0: _definition ; Counts measured at the as a function of angle, time, channel, or some other variable (see _pd_meas_2theta_ ...) The defined fields are: _pd_meas_counts_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_counts_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_counts_container: the specimen container or mounting without a specimen, includes background; _pd_meas_counts_monitor: counts measured by an incident beam monitor to calibrate the flux on the sample. Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas_step_count_time. E.s.d.'s may not be specified for these values as they will be the square-root of the number of counts. (If this is not true, the numbers are not counts and thus should be specified as _pd_meas_intensity_ values). ;
data_pd_meas_datetime_initiated.
_name '_pd_meas_datetime_initiated' _category pd_meas_method _type char _example 1990-07-13T14:40 _definition ; The date and time of the dataset measurement. Entries follow the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz'. Use of seconds and a time zone is optional, but use of hours and minutes is strongly encouraged. Where possible give the time when the measurement was started rather than when completed. ;
_name '_pd_meas_detector_id' _category pd_data _type char _list yes _list_link_parent '_pd_calib_detector_id' _definition ; A code or number which identifies the measuring detector or channel number in a position sensitive, energy dispersive or other multiple detector instrument. Calibration information, such as angle offsets, a calibration function to convert channel numbers to Q, energy, wavelength, angle, etc. should be described with _pd_calib_ values. If _pd_calib_conversion_eqn is used, the detector id's should be the number to be used in the equation. ;
_name '_pd_meas_distance_value' _category pd_data _type numb _esd yes _list yes _definition ; Used for detectors where a distance measurement is made as a direct observable - such as from a microdensitometer trace of film or a strip chart recorder. This is an alternative to _pd_meas_2theta_scan, which should only be used for instruments that record intensities directly against 2\q. Calibration information, such as angle offsets or a function to convert this distance to a 2\q angle or d-space should be supplied with the _pd_calib_ values. Do not confuse this with the instrument geometry descriptions given by _pd_instr_dist_. ;
loop_ _name '_pd_meas_intensity_total' '_pd_meas_intensity_background' '_pd_meas_intensity_container' '_pd_meas_intensity_monitor' _category pd_data _type numb _list yes _esd yes _definition ; Intensity measurements at the measurement point (see the definition of _pd_meas_2theta_). The defined fields are: _pd_meas_intensity_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_intensity_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_intensity_container: the specimen container or mounting without a specimen, includes background; _pd_meas_intensity_monitor: intensity measured by an incident beam monitor to calibrate the flux on the sample. Use these entries for measurements where intensity values are not counts (use _pd_meas_counts_ for event counting measurements where the estimated standard deviation is the square-root of the number of counts). Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. _pd_meas_units_of_intensity should be used to specify the units of the intensity measurements. ;
loop_ _name '_pd_meas_intensity_total' '_pd_meas_intensity_background' '_pd_meas_intensity_container' '_pd_meas_intensity_monitor' _category pd_data _type numb _list yes _esd yes _definition ; Intensity measurements at the measurement point (see the definition of _pd_meas_2theta_). The defined fields are: _pd_meas_intensity_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_intensity_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_intensity_container: the specimen container or mounting without a specimen, includes background; _pd_meas_intensity_monitor: intensity measured by an incident beam monitor to calibrate the flux on the sample. Use these entries for measurements where intensity values are not counts (use _pd_meas_counts_ for event counting measurements where the estimated standard deviation is the square-root of the number of counts). Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. _pd_meas_units_of_intensity should be used to specify the units of the intensity measurements. ;
loop_ _name '_pd_meas_intensity_total' '_pd_meas_intensity_background' '_pd_meas_intensity_container' '_pd_meas_intensity_monitor' _category pd_data _type numb _list yes _esd yes _definition ; Intensity measurements at the measurement point (see the definition of _pd_meas_2theta_). The defined fields are: _pd_meas_intensity_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_intensity_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_intensity_container: the specimen container or mounting without a specimen, includes background; _pd_meas_intensity_monitor: intensity measured by an incident beam monitor to calibrate the flux on the sample. Use these entries for measurements where intensity values are not counts (use _pd_meas_counts_ for event counting measurements where the estimated standard deviation is the square-root of the number of counts). Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. _pd_meas_units_of_intensity should be used to specify the units of the intensity measurements. ;
loop_ _name '_pd_meas_intensity_total' '_pd_meas_intensity_background' '_pd_meas_intensity_container' '_pd_meas_intensity_monitor' _category pd_data _type numb _list yes _esd yes _definition ; Intensity measurements at the measurement point (see the definition of _pd_meas_2theta_). The defined fields are: _pd_meas_intensity_total: scattering from the specimen (with background, specimen mounting or container scattering included); _pd_meas_intensity_background: scattering measured without a specimen, specimen mounting, etc, often referred to as the instrument background; _pd_meas_intensity_container: the specimen container or mounting without a specimen, includes background; _pd_meas_intensity_monitor: intensity measured by an incident beam monitor to calibrate the flux on the sample. Use these entries for measurements where intensity values are not counts (use _pd_meas_counts_ for event counting measurements where the estimated standard deviation is the square-root of the number of counts). Corrections for background, detector dead-time, etc., should not have been made to these values. Instead use _pd_proc_intensity_ for corrected diffractograms. _pd_meas_units_of_intensity should be used to specify the units of the intensity measurements. ;
data_pd_meas_number_of_points.
_name '_pd_meas_number_of_points' _category pd_meas_method _type numb _enumeration_range 1: _definition ; The total number of points in the measured diffractogram. ;
_name '_pd_meas_rocking_angle' _category pd_data _type numb _list both _definition ; The rocking angle in degrees used during a measurement step. ;
_name '_pd_meas_rocking_axis' _category pd_meas_method _type char _list both loop_ _enumeration chi omega phi _definition ; Description of the axis (or axes) used to rotate or rock the specimen for better randomization of crystallites. ;
_name '_pd_meas_scan_method' _category pd_meas_method _type char loop_ _enumeration _enumeration_detail step 'step scan' cont 'continuous scan' tof 'time of flight' disp 'energy dispersive' fixed 'stationary detection' _definition ; Code identifying the method for scanning reciprocal space. The designation `fixed' should be used for measurements where film, a stationary position-sensitive or area detector or other non-moving detection mechanism is used to measure diffraction intensities. ;
_name '_pd_meas_special_details' _category pd_meas_method _type char _definition ; Special details of the diffraction measurement process. Include information about source instability, degradation, etc. However, this item should not be used to record information that can be specified in other _pd_meas_* entries. ;
_name '_pd_meas_step_count_time' _category pd_data _type numb _esd yes _list both loop_ _units_extension _units_description _units_conversion ' ' 'seconds' *1.0 '_ms' 'milliseconds' /1000. '_min' 'minutes' *60. _enumeration_range 0.0: _definition ; The count time for each step. If this value is fixed for all steps, it need not be placed in the loop with the diffraction measurements. ;
_name '_pd_meas_time_of_flight' _category pd_data _type numb _esd yes _list yes loop_ _units_extension _units_description _units_conversion ' ' 'microseconds' *1.0 '_ms' 'milliseconds' *1000. _definition ; The actual times of flight for time-of-flight neutron measurements. Note that the flight distance may be specified using _pd_instr_dist_* values. ;
data_pd_meas_units_of_intensity.
_name '_pd_meas_units_of_intensity' _category pd_meas_method _type char _list no _esd no loop_ _example 'estimated from strip chart' 'arbitrary, from film density' 'counts, with automatic deadtime correction applied' _definition ; Units for intensity measurements when _pd_meas_intensity_ is used. Note that use of 'counts' or 'counts per second' here is to be strongly discouraged - convert the intensity measurements to counts and use _pd_meas_counts_ and _pd_meas_step_count_time instead of _pd_meas_intensity_ ;
loop_ _name '_pd_peak_2theta_centroid' '_pd_peak_2theta_maximum' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 _definition ; Position of the centroid and maximum of a peak as a 2\q angle in degrees. ;
loop_ _name '_pd_peak_2theta_centroid' '_pd_peak_2theta_maximum' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 _definition ; Position of the centroid and maximum of a peak as a 2\q angle in degrees. ;
_name '_pd_peak_[pd]' _category dictionary_definition _type null _definition ; This section contains peak information extracted from the measured or, if present, the processed diffractogram. Each peak in this table will typically have a unique label (see _pd_peak_id). The reflections and phases associated with each peak will be specified in a later section (see the _pd_refln_ and _pd_phase_ sections). Note that peak positions are customarily determined from the processed diffractogram and thus corrections for position and intensity will have been previously applied. ;
_name '_pd_peak_d_spacing' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Peak position as a d-spacing. ;
_name '_pd_peak_id' _category pd_peak _type char _list yes _list_mandatory yes _list_uniqueness '_pd_peak_id' _list_link_child '_pd_refln_peak_id' _definition ; An arbitrary code is assigned to each peak. Used to link with _pd_refln_peak_id so that multiple hkl and/or phase identifications can be assigned to a single peak. In general, each peak will have a unique code, but in cases where two peaks are strongly overlapped, it may be desirable to use the same code for the overlapped peaks. A peak id must be included for every peak. ;
_name '_pd_peak_intensity' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 _definition ; Integrated area for the peak, with the same scaling as the _pd_proc_intensity_* values. Good practice is to include e.s.d.'s for these values. ;
_name '_pd_peak_pk_height' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 _definition ; The maximum intensity of the peak, either extrapolated, or the highest observed intensity value. The same scaling is used for the _pd_proc_intensity_ values. Good practice is to include e.s.d.'s for these values. ;
_name '_pd_peak_special_details' _category pd_peak_method _type char _definition ; Detailed description of any non-routine processing steps used for peak determination or other comments related to the peak table. ;
_name '_pd_peak_wavelength_id' _category pd_peak _type char _list yes _list_reference '_pd_peak_id' _list_link_parent '_diffrn_radiation_wavelength_id' _definition ; Code identifying the wavelength appropriate for this peak from the wavelengths in the _diffrn_radiation_ list. (See _diffrn_radiation_wavelength_id.) Most commonly used to distinguish K\a~1~ peaks from K\a~2~ or designate where K\a~1~ and K\a~2~ peaks cannot be resolved. For complex peak tables, with multiple superimposed peaks, specify wavelengths in the reflection table using _pd_refln_wavelength_id rather than identifying peaks by wavelength. ;
_name '_pd_peak_width_2theta' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 _definition ; Peak width as full-width at half-maximum expressed as 2\q value in degrees. ;
_name '_pd_peak_width_d_spacing' _category pd_peak _type numb _list yes _list_reference '_pd_peak_id' _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Peak width as full-width at half-maximum expressed as a d-spacing. ;
_name '_pd_phase_[pd]' _category dictionary_definition _type null _definition ; This section contains a description of the crystalline phases present in the powder diffraction dataset. Note that if multiple phase Rietveld or other structural analysis is performed, the structural results will be placed in different data_ blocks, using CIF entries from the core CIF dictionary. The _pd_phase_block_id entry points to the CIF block with structural parameters for each crystalline phase. The _pd_phase_id serves to link to _pd_refln_phase_id which is used to label peaks by phase. ;
_name '_pd_phase_block_id' _category pd_phase _type char _list yes _list_mandatory yes _list_uniqueness '_pd_phase_block_id' _definition ; A code identifying the phase contributing to the diffraction peak. The data_ block containing the crystallographic information for this phase will be identified with a _pd_block_id code matching the code in _pd_phase_id. ;
_name '_pd_phase_id' _category pd_phase _type char _list yes _list_reference '_pd_phase_id' _list_link_child '_pd_refln_phase_id' _list_uniqueness '_pd_phase_id' _definition ; A code for each crystal phase used to link with _pd_refln_phase_id. ;
_name '_pd_phase_atom_%' _category pd_phase _type numb _list yes _list_reference '_pd_phase_id' _esd yes _esd_default 0.0 _enumeration_range 0.0:100.0 _definition ; Atomic percent of the crystal phase in the specimen. ;
_name '_pd_phase_name' _category pd_phase _type char _list yes _definition ; The name of the crystal phase identified by _pd_phase_id. It may be designated as unknown or by a structure type, etc. ;
_name '_pd_prep_[pd]' _category dictionary_definition _type null _definition ; This section contains descriptive information on how the sample is prepared. ;
_name '_pd_prep_conditions' _category pd_prep _type char _definition ; A description of the how the material was prepared (reaction conditions, etc.) ;
_name '_pd_prep_cool_rate' _category pd_prep _type numb _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'degrees K/min' *1 '_sec' 'degrees K/sec' *60.0 '_hr' 'degrees K/hour' /60.0 _definition ; Cooling rate for samples prepared at high temperatures. If the cooling rate is not linear, it should be described instead in _pd_prep_conditions. ;
_name '_pd_prep_pressure' _category pd_prep _type numb _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'kiloPascals' *1.0 '_GPa' 'gigaPascals' *1.0E+6 _definition ; Preparation pressure of the sample. This is particularly important for materials which are metastable at the measurement pressure _diffrn_ambient_pressure. ;
_name '_pd_prep_temperature' _category pd_prep _type numb _enumeration_range 0.0: _esd yes _esd_default 0.0 loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; Preparation temperature of sample. This is particularly important for materials which are metastable at the measurement temperature, _diffrn_ambient_temperature. ;
data_pd_proc_2theta_corrected.
_name '_pd_proc_2theta_corrected' _category pd_data _type numb _list yes _enumeration_range -180:180 _definition ; The 2\q diffraction angle in degrees of an intensity measurement where 2\q is not constant. Used if corrections such as for non-linearity, zero offset, etc., have been applied to the _pd_meas_2theta_ values or if 2\q values are computed. If the 2\q values are evenly spaced, _pd_proc_2theta_range_min, _pd_proc_2theta_range_max and _pd_proc_2theta_range_inc may be used to specify the 2\q values. ;
loop_ _name '_pd_proc_2theta_range_min' '_pd_proc_2theta_range_max' '_pd_proc_2theta_range_inc' _category pd_data _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_proc_2theta_corrected values; or in the case of white beam experiments it will define the fixed 2\q value. ;
loop_ _name '_pd_proc_2theta_range_min' '_pd_proc_2theta_range_max' '_pd_proc_2theta_range_inc' _category pd_data _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_proc_2theta_corrected values; or in the case of white beam experiments it will define the fixed 2\q value. ;
loop_ _name '_pd_proc_2theta_range_min' '_pd_proc_2theta_range_max' '_pd_proc_2theta_range_inc' _category pd_data _type numb _enumeration_range -180.0:180.0 _definition ; The range of 2\q diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_proc_2theta_corrected values; or in the case of white beam experiments it will define the fixed 2\q value. ;
_name '_pd_proc_[pd]' _category dictionary_definition _type null _definition ; This section contains the diffraction dataset after processing and application of correction terms. If the dataset is reprocessed, this section may be replaced (with addition of a new _pd_block_id entry). ;
_name '_pd_proc_d_spacing' _category pd_data _type numb _list both _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; d-spacing corresponding to an intensity point from Bragg's law, d = \l / (2 sin\q). ;
loop_ _name '_pd_proc_energy_incident' '_pd_proc_energy_detection' _category pd_data _type numb _list both _enumeration_range 0.0: _definition ; Incident energy in electron-volts of the source computed from secondary calibration information (time-of-flight and synchrotron). Detection energy in electron-volts selected by the analyser, if not the same as the incident energy (triple-axis or energy dispersive data). This may be a single value or may vary for each data point (triple-axis and time-of-flight data). ;
loop_ _name '_pd_proc_energy_incident' '_pd_proc_energy_detection' _category pd_data _type numb _list both _enumeration_range 0.0: _definition ; Incident energy in electron-volts of the source computed from secondary calibration information (time-of-flight and synchrotron). Detection energy in electron-volts selected by the analyser, if not the same as the incident energy (triple-axis or energy dispersive data). This may be a single value or may vary for each data point (triple-axis and time-of-flight data). ;
loop_ _name '_pd_proc_info_author_name' '_pd_proc_info_author_email' '_pd_proc_info_author_address' '_pd_proc_info_author_telephone' '_pd_proc_info_author_FAX' _category pd_proc_info _type char _list yes _definition ; The name, address and phone of the person or persons who processed the data, if different from the person(s) who measured the dataset. ;
loop_ _name '_pd_proc_info_author_name' '_pd_proc_info_author_email' '_pd_proc_info_author_address' '_pd_proc_info_author_telephone' '_pd_proc_info_author_FAX' _category pd_proc_info _type char _list yes _definition ; The name, address and phone of the person or persons who processed the data, if different from the person(s) who measured the dataset. ;
loop_ _name '_pd_proc_info_author_name' '_pd_proc_info_author_email' '_pd_proc_info_author_address' '_pd_proc_info_author_telephone' '_pd_proc_info_author_FAX' _category pd_proc_info _type char _list yes _definition ; The name, address and phone of the person or persons who processed the data, if different from the person(s) who measured the dataset. ;
loop_ _name '_pd_proc_info_author_name' '_pd_proc_info_author_email' '_pd_proc_info_author_address' '_pd_proc_info_author_telephone' '_pd_proc_info_author_FAX' _category pd_proc_info _type char _list yes _definition ; The name, address and phone of the person or persons who processed the data, if different from the person(s) who measured the dataset. ;
loop_ _name '_pd_proc_info_author_name' '_pd_proc_info_author_email' '_pd_proc_info_author_address' '_pd_proc_info_author_telephone' '_pd_proc_info_author_FAX' _category pd_proc_info _type char _list yes _definition ; The name, address and phone of the person or persons who processed the data, if different from the person(s) who measured the dataset. ;
data_pd_proc_info_data_reduction.
_name '_pd_proc_info_data_reduction' _category pd_proc_method _type char _definition ; Description of processing steps applied in the data reduction process (background subtraction, \a-2 stripping, smoothing, etc.). Include details of the program(s) used, etc. ;
_name '_pd_proc_info_datetime' _category pd_proc_info _type char _example 1990-07-13T14:40 _definition ; Date(s) and time(s) when the dataset was processed. May be looped if multiple processing steps were used. Dates and times should be specified in the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz'. Use of seconds and a time zone is optional, but use of hours and minutes is strongly encouraged. ;
data_pd_proc_info_excluded_regions.
_name '_pd_proc_info_excluded_regions' _category pd_proc_method _type char _example '20 to 21 degrees unreliable due to beam dump' _definition ; Description of regions in the diffractogram excluded from processing along with a justification of why the datapoints were not used. ;
data_pd_proc_info_special_details.
_name '_pd_proc_info_special_details' _category pd_proc_method _type char _definition ; Detailed description of any non-routine processing steps applied due to any irregularities in this particular dataset. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
loop_ _name '_pd_proc_intensity_net' '_pd_proc_intensity_total' '_pd_proc_intensity_calc_bkg' '_pd_proc_intensity_fix_bkg' '_pd_proc_intensity_incident' '_pd_proc_intensity_norm' _category pd_data _type numb _list yes _esd yes _esd_default 0.0 _enumeration_range 0.0: _definition ; _pd_proc_intensity_net contains intensity values for the processed diffractogram for each data point (see _pd_proc_2theta_, _pd_proc_wavelength, etc.) after correction and normalization factors have been applied (in contrast to _pd_meas_counts_ values which are uncorrected). _pd_proc_intensity_total contains intensity values for the processed diffractogram for each data point where background, normalization and other corrections have not been applied. Inclusion of e.s.d.'s for these values is strongly recommended. _pd_proc_intensity_calc_bkg is intended to contain the background intensity for every data point where the background function has been fit or estimated (for example in all Rietveld and profile fits). If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc_intensity_fix_bkg. Use a value of '?' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc_intensity_calc_bkg. Background values should be on the same scale as the _pd_proc_intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). If the intensities have been corrected for a variation of the incident intensity as a function of a data collection variable (examples: source fluctuations in synchrotrons, \q-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments) the correction function should be specified as _pd_proc_intensity_incident. The normalization should be specified in _pd_proc_intensity_incident as a value to be used to divide the measured intensities to obtained the normalized diffractogram. Thus, the _pd_proc_intensity_incident values should increase as the incident flux is increased. The other normalization factors applied to the dataset (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc_intensity_norm. The function should be specified as the one used to divide the measured intensities. ;
_name '_pd_proc_ls_[pd]' _category dictionary_definition _type null _definition ; This section is used to define parameters relevant to a least-squares fit to a powder diffractogram, using a Rietveld or other full-profile (e.g. Pauley or Le-Bail methods) fit. Note that values in this section refer to full-pattern fitting. Use the appropriate items for single-crystal analyses from the core dictionary for structural refinements using diffraction intensities estimated from a powder diffractogram by pattern decomposition methods. Also note that many entries in the core _refine_ls_* entries may also be useful (for example _refine_ls_shift/esd_*). ;
data_pd_proc_ls_background_function.
_name '_pd_proc_ls_background_function' _category pd_proc_ls _type char _definition ; Description of the background treatment mechanism used to fit the dataset. For refinements where background is computed from a function fit to the difference between obs-calc, it is recommended that in addition to a description of the function (e.g. Chebychev polynomial), the actual equation(s) used be included in TeX, or a programming language such as FORTRAN or C. Include also the values used for the coefficients used in the background function with their e.s.d.'s. The background values for each data point computed from the function should be specified in _pd_proc_intensity_calc_bkg. If background correction is performed using extrapolation from a set of points at fixed locations, these points should be defined using _pd_proc_intensity_fix_bkg, and _pd_proc_ls_background_function should indicate the extrapolation method (linear extrapolation, spline, etc.). _pd_proc_ls_background_function should also indicate how the points were determined (automatically, by visual estimation, etc.) and whether the values were refined to improve the agreement. The extrapolated background intensity value for each data point should be specified in _pd_proc_intensity_calc_bkg. ;
_name '_pd_proc_ls_peak_cutoff' _category pd_proc_ls _type numb _list no _esd no _definition ; Describes where peak intensity computation is discontinued as a fraction of the intensity of the peak at maximum. Thus for a value of 0.005, the tails of a diffraction peak are neglected after the intensity has dropped below 0.5% of the diffraction intensity at the maximum. ;
data_pd_proc_ls_pref_orient_corr.
_name '_pd_proc_ls_pref_orient_corr' _category pd_proc_ls _type char _definition ; Description of the preferred orientation correction if such a correction is used. Omitting this entry implies no preferred orientation correction has been used. If a function form is used, it is recommended that the actual equation in TeX, or a programming language, be used to specify the function as well as a description. Include the value(s) used for the correction with e.s.d.'s. ;
loop_ _name '_pd_proc_ls_prof_R_factor' '_pd_proc_ls_prof_wR_factor' '_pd_proc_ls_prof_wR_expected' _category pd_proc_ls _type numb _definition ; Rietveld/Profile fit R-factors Note that the R-factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R-factor) is not properly a profile R-factor. This R-factor may be specified using the conventional R-factor, _refine_ls_R_factor_all. _pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) ) / sum~i~ ( I~obs~(i) ) _pd_proc_ls_prof_wR_factor, often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ ) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } _pd_proc_ls_prof_wR_expected, sometimes called the theoretical R~wp~, is a weighted fitness metric for the statistical precision of the dataset. For an idealized fit, where all deviations between the observed intensities and those computed from the model are due to statistical fluctuations, the observed R~wp~ should match the expected R-factor. In reality R~wp~ will always be higher than R~expected~. R~expected~ = SQRT { (n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc_ls_weight) I~obs~(i) is the observed intensity for the ith data point (see _pd_meas_count_total, _pd_meas_intensity_total or _pd_proc_total). I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset (see _pd_calc_intensity_total). n is the total number of data points (see _pd_proc_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ;
loop_ _name '_pd_proc_ls_prof_R_factor' '_pd_proc_ls_prof_wR_factor' '_pd_proc_ls_prof_wR_expected' _category pd_proc_ls _type numb _definition ; Rietveld/Profile fit R-factors Note that the R-factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R-factor) is not properly a profile R-factor. This R-factor may be specified using the conventional R-factor, _refine_ls_R_factor_all. _pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) ) / sum~i~ ( I~obs~(i) ) _pd_proc_ls_prof_wR_factor, often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ ) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } _pd_proc_ls_prof_wR_expected, sometimes called the theoretical R~wp~, is a weighted fitness metric for the statistical precision of the dataset. For an idealized fit, where all deviations between the observed intensities and those computed from the model are due to statistical fluctuations, the observed R~wp~ should match the expected R-factor. In reality R~wp~ will always be higher than R~expected~. R~expected~ = SQRT { (n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc_ls_weight) I~obs~(i) is the observed intensity for the ith data point (see _pd_meas_count_total, _pd_meas_intensity_total or _pd_proc_total). I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset (see _pd_calc_intensity_total). n is the total number of data points (see _pd_proc_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ;
loop_ _name '_pd_proc_ls_prof_R_factor' '_pd_proc_ls_prof_wR_factor' '_pd_proc_ls_prof_wR_expected' _category pd_proc_ls _type numb _definition ; Rietveld/Profile fit R-factors Note that the R-factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R-factor) is not properly a profile R-factor. This R-factor may be specified using the conventional R-factor, _refine_ls_R_factor_all. _pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ ( I~obs~(i) - I~calc~(i) ) / sum~i~ ( I~obs~(i) ) _pd_proc_ls_prof_wR_factor, often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) * [ I~obs~(i) - I~calc~(i) ] ^2^ ) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } _pd_proc_ls_prof_wR_expected, sometimes called the theoretical R~wp~, is a weighted fitness metric for the statistical precision of the dataset. For an idealized fit, where all deviations between the observed intensities and those computed from the model are due to statistical fluctuations, the observed R~wp~ should match the expected R-factor. In reality R~wp~ will always be higher than R~expected~. R~expected~ = SQRT { (n - p) / sum~i~ ( w(i) * [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc_ls_weight) I~obs~(i) is the observed intensity for the ith data point (see _pd_meas_count_total, _pd_meas_intensity_total or _pd_proc_total). I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset (see _pd_calc_intensity_total). n is the total number of data points (see _pd_proc_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ;
data_pd_proc_ls_profile_function.
_name '_pd_proc_ls_profile_function' _category pd_proc_ls _type char _definition ; Description of the profile function used to fit the dataset. If a function form is used, it is recommended that the actual equation in TeX, or a programming language, be used to specify the function as well as a description. Include the values used for the profile function coefficients and their e.s.d.'s. ;
data_pd_proc_ls_special_details.
_name '_pd_proc_ls_special_details' _category pd_proc_ls _type char _definition ; Additional characterization information relevant to non-routine steps used for refinement of a structural model that cannot be specified elsewhere. ;
_name '_pd_proc_ls_weight' _category pd_data _type numb _list yes _esd no _definition ; Weight applied to each profile point. These values may be omitted if the weights are 1/\s^2^ where \s is the e.s.d. for the _pd_proc_intensity_net values. A weight value of zero is used to indicate a data point not used for refinement (see _pd_proc_info_excluded_regions). ;
data_pd_proc_number_of_points.
_name '_pd_proc_number_of_points' _category pd_data _type numb _enumeration_range 1: _definition ; The total number of data points in the processed diffractogram. ;
_name '_pd_proc_recip_len_Q' _category pd_data _type numb _list both _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal angstroms' *1.0 '_pm' 'reciprocal picometres' *100. '_nm' 'reciprocal nanometres' /10. _definition ; Length in reciprocal space (|Q|= 2\p/d) corresponding to an intensity point. ;
_name '_pd_proc_wavelength' _category pd_data _type numb _list both _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Wavelength of incident radiation computed from secondary calibration information (time of flight and synchrotron). This will be a single value for CW methods or may vary for each data point and be looped with the intensity values for energy-dispersive measurements. ;
_name '_pd_refln_[pd]' _category dictionary_definition _type null _definition ; This section provides a mechanism to identify each peak in the peak-table section (_pd_peak_) with the phase(s) (_pd_phase_id) and the reflection indices (_pd_refln_index_) associated with the peak. There are no restrictions on the number of phases or reflections associated with an observed peak. Reflections may also be included that are not observed; use ? for the _pd_refln_peak_id. ;
loop_ _name '_pd_refln_index_h' '_pd_refln_index_k' '_pd_refln_index_l' _category pd_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection assigned to the peak. These should be indexed by the unit cell dimensions defined by the data items _cell_angle_ and _cell_length_ either in the current data block, or if _pd_refln_phase_id is specified as non-blank, in that data block. ;
loop_ _name '_pd_refln_index_h' '_pd_refln_index_k' '_pd_refln_index_l' _category pd_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection assigned to the peak. These should be indexed by the unit cell dimensions defined by the data items _cell_angle_ and _cell_length_ either in the current data block, or if _pd_refln_phase_id is specified as non-blank, in that data block. ;
loop_ _name '_pd_refln_index_h' '_pd_refln_index_k' '_pd_refln_index_l' _category pd_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection assigned to the peak. These should be indexed by the unit cell dimensions defined by the data items _cell_angle_ and _cell_length_ either in the current data block, or if _pd_refln_phase_id is specified as non-blank, in that data block. ;
_name '_pd_refln_peak_id' _category pd_refln _type char _list yes _list_reference _list_reference _list_link_parent '_pd_peak_id' loop_ _list_uniqueness '_pd_refln_peak_id' '_pd_refln_phase_id' _definition ; Code which identifies the powder diffraction peak that contains the current reflection. This code must match a _pd_peak_id code. ;
_name '_pd_refln_phase_id' _category pd_refln _type char _list yes _list_reference _list_reference _list_link_parent '_pd_phase_id' _definition ; Code which identifies the crystal phase associated with this reflection. This code must match a _pd_phase_id code. ;
_name '_pd_refln_wavelength_id' _category pd_refln _type char _list yes _list_reference _list_reference _list_link_parent '_diffrn_radiation_wavelength_id' _definition ; Code which identifies the wavelength associated with the reflection and the peak pointed to by _pd_refln_peak_id. This code must match a _diffrn_radiation_wavelength_id code. ;
_name '_pd_spec_[pd]' _category dictionary_definition _type null loop_ _example _example_detail ; _pd_spec_mounting ? _pd_spec_mount_mode transmission _pd_spec_orientation horizontal _pd_spec_preparation ? ; ; ; _definition ; This section contains information about the specimen used for measurement of the diffraction dataset. Note that information about the sample (the batch of material where the specimen was obtained), is specified in _pd_prep_. ;
_name '_pd_spec_mount_mode' _category pd_samp _type char loop_ _enumeration reflection transmission _definition ; A description code of beam path through the specimen. ;
_name '_pd_spec_mounting' _category pd_samp _type char loop_ _example 'Vanadium can with He exchange gas' 'quartz capillary' 'packed powder pellet' 'drifted powder on off-cut Si' 'drifted powder on kapton film' _definition ; A description of how the specimen is mounted. ;
_name '_pd_spec_orientation' _category pd_samp _type char loop_ _enumeration horizontal vertical both _definition ; The orientation of the \w (\q) and 2\q axis. Note that this axis is parallel to the specimen axial axis and perpendicular to the plane containing the incident and scattered beams. Thus for a horizontal orientation, scattering measurements are made in a plane perpendicular to the ground (the 2\q axis is parallel to the ground); for vertical orientation scattering, measurements are made in a plane parallel with the ground (the 2\q axis is perpendicular to the ground.) `Both' is appropriate for experiments where measurements are made in both planes, for example using 2-D detectors. ;
_name '_pd_spec_preparation' _category pd_samp _type char loop_ _example 'Wet grinding in acetone' 'sieved through 200 cm mesh' 'spray dried in water with 1% clay' _definition ; A description of preparation steps for producing the diffraction specimen from the sample. Include any procedures related to grinding, sieving, spray drying, etc. For information relevant to how the sample is synthesized, use the _pd_prep_ entries. ;
_name '_pd_spec_shape' _category pd_samp _type char loop_ _enumeration cylinder flat_sheet irregular _definition ; A description code of the specimen shape. ;
loop_ _name '_pd_spec_size_axial' '_pd_spec_size_equat' '_pd_spec_size_thick' _category pd_samp _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _enumeration_range 0.0: _definition ; The size of the specimen in three mutually perpendicular directions. The perpendicular to the plane containing the incident and scattered beam is the _axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ;
loop_ _name '_pd_spec_size_axial' '_pd_spec_size_equat' '_pd_spec_size_thick' _category pd_samp _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _enumeration_range 0.0: _definition ; The size of the specimen in three mutually perpendicular directions. The perpendicular to the plane containing the incident and scattered beam is the _axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ;
loop_ _name '_pd_spec_size_axial' '_pd_spec_size_equat' '_pd_spec_size_thick' _category pd_samp _type numb loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10. _enumeration_range 0.0: _definition ; The size of the specimen in three mutually perpendicular directions. The perpendicular to the plane containing the incident and scattered beam is the _axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ;