Classification and use of powder diffraction data

Toby, B. H.

doi:10.1107/97809553602060000735

ab initio structure determination 3.3.5.4

Acta Crystallographica 3.3.9.1

ambient conditions

pdCIF 3.3.4.1, 3.3.8

analyser 3.3.8.4

apparatus

pdCIF 3.3.4.3

area detectors 3.3.1, 3.3.2

ATOM_SITE

_atom_site_fract_x 3.3.10.1

_atom_site_fract_y 3.3.10.1

_atom_site_fract_z 3.3.10.1

_atom_site_label 3.3.10.1

_atom_site_occupancy 3.3.10.1

_atom_site_U_iso_or_equiv 3.3.10.1

ATOM_TYPE

_atom_type_analytical_mass_% 3.3.4.1

axes

rocking 3.3.8.8

background intensities (pdCIF) 3.3.5.1, 3.3.5.2, 3.3.8.7, 3.3.9.1

calibration 3.3.8

category

diverse contents of category in pdCIF 3.3.3

category key

alternative (PD_DATA) 3.3.4.4

CHEMICAL

_chemical_melting_point 3.3.4.1

chemistry

pdCIF 3.3.6

CIF

syntax 3.3.2

collimation 3.3.8

colour

crystal 3.3.4.1

sample (pdCIF) 3.3.4.1

computer programs

GSAS2CIF 3.3.9, 3.3.9.4

pdCIFplot 3.3.9

crystal

colour 3.3.4.1

data block 3.3.6.1

intra-file relationship 3.3.2, 3.3.7, 3.3.7.1, 3.3.9.3

reference 3.3.7, 3.3.7.1

unique identifier (pdCIF) 3.3.7

data collection

pdCIF data items 3.3.4.4

data exchange standards

HDF 3.3.7.1

NeXus 3.3.7.1

data set 3.3.2, 3.3.7

data structure 3.3.8.6

deadtime 3.3.8, 3.3.8.2, 3.3.8.10

dictionary

pdCIF 3.3.1

DIFFRN_DETECTOR

_diffrn_detector_dtime 3.3.4.3, 3.3.8

_diffrn_detector_type 3.3.4.3, 3.3.8

DIFFRN

_diffrn_ambient_pressure 3.3.4.1

_diffrn_ambient_temperature 3.3.4.1

DIFFRN_RADIATION

_diffrn_radiation_probe 3.3.4.3, 3.3.10.1

_diffrn_radiation_type 3.3.4.3

DIFFRN_RADIATION_WAVELENGTH

_diffrn_radiation_wavelength 3.3.10.1

_diffrn_radiation_wavelength_id 3.3.5.3

energy-dispersive X-ray experiments 3.3.1, 3.3.5.1, 3.3.8.4

experimental measurements

pdCIF data items 3.3.4

EXPTL_CRYSTAL

_exptl_crystal_colour 3.3.4.1

EXPTL

_exptl_absorpt_coefficient_mu 3.3.4.1

external reference file

standard instrument settings 3.3.8

GSAS2CIF 3.3.9, 3.3.9.4

image data 3.3.2

image plate 3.3.1, 3.3.8.2, 3.3.8.6

imgCIF 3.3.8.6

incident-intensity monitor 3.3.8.9, 3.3.8.10

instrumentation

pdCIF 3.3.4.3

intensity measurement

pdCIF 3.3.4.4

scaling 3.3.5.1

intensity measurements

binning 3.3.8.5

International Centre for Diffraction Data (ICDD) 3.3.5.4

livetime 3.3.8.10, 3.3.8.10

metadata 3.3.7

monochromatization 3.3.8

mounting 3.3.4.2

multichannel analyser 3.3.8.4

multiple detectors 3.3.1, 3.3.8.3, 3.3.8.5, 3.3.8.5

neutron diffraction 3.3.1, 3.3.7, 3.3.7, 3.3.7.1, 3.3.9.3, 3.3.9.3

neutron time-of-flight detection 3.3.1, 3.3.8.5

PD_BLOCK 3.3.7, 3.3.7

_pd_block_id 3.3.7, 3.3.7, 3.3.7, 3.3.7, 3.3.7, 3.3.7, 3.3.7.1, 3.3.7.1, 3.3.7.1

PD_CALC 3.3.5, 3.3.5, 3.3.5, 3.3.5.2

PD_CALIB 3.3.4, 3.3.4, 3.3.4.3, 3.3.4.3

_pd_calib_2theta_offset 3.3.4.3, 3.3.8.3, 3.3.8.4

_pd_calib_detector_id 3.3.8.3, 3.3.8.3

_pd_calib_detector_response 3.3.4.3, 3.3.8.3

_pd_calib_std_external_block_id 3.3.4.3, 3.3.7

_pd_calib_std_internal_name 3.3.4.3

PD_CALIBRATION 3.3.4, 3.3.4.3, 3.3.4.3

_pd_calibration_conversion_eqn 3.3.4.3, 3.3.8.4

PD_CHAR 3.3.4, 3.3.4, 3.3.4.1, 3.3.4.1, 3.3.4.2

_pd_char_atten_coef_mu_calc 3.3.4.1, 3.3.4.1

_pd_char_atten_coef_mu_obs 3.3.4.1

_pd_char_colour 3.3.4.1, 3.3.4.1

_pd_char_particle_morphology 3.3.4.1

PD_DATA 3.3.3, 3.3.3, 3.3.4, 3.3.4, 3.3.4.3, 3.3.4.4, 3.3.4.4, 3.3.5, 3.3.5, 3.3.5, 3.3.5, 3.3.5, 3.3.5.1, 3.3.5.2

_pd_calc_intensity_net 3.3.5.2, 3.3.5.2, 3.3.9.1

_pd_calc_intensity_total 3.3.5.2, 3.3.5.2, 3.3.9.1

_pd_data_point_id 3.3.3, 3.3.4.4

_pd_instr_beam_size_ax 3.3.4.3

_pd_instr_beam_size_eq 3.3.4.3, 3.3.4.3

_pd_instr_var_illum_len 3.3.4.3

_pd_meas_2theta_scan 3.3.9.1

_pd_meas_angle_chi 3.3.8.5, 3.3.8.8

_pd_meas_angle_omega 3.3.8.5, 3.3.8.8

_pd_meas_angle_phi 3.3.8.8

_pd_meas_counts_background 3.3.8.7

_pd_meas_counts_container 3.3.8.7

_pd_meas_counts_monitor 3.3.8.2, 3.3.8.9, 3.3.8.9

_pd_meas_counts_total 3.3.8.6, 3.3.8.7, 3.3.9.1, 3.3.9.1

_pd_meas_detector_id 3.3.8.3, 3.3.8.3

_pd_meas_intensity_monitor 3.3.8.9, 3.3.8.10

_pd_meas_intensity_total 3.3.8.6, 3.3.9.1

_pd_meas_point_id 3.3.4.4

_pd_meas_position 3.3.8.6

_pd_meas_rocking_angle 3.3.8.8

_pd_meas_time_of_flight 3.3.9.1

_pd_proc_2theta_corrected 3.3.5.1, 3.3.8.6, 3.3.9.1

_pd_proc_d_spacing 3.3.5.1, 3.3.8.5, 3.3.9.1, 3.3.9.1

_pd_proc_intensity_bkg_calc 3.3.5.1

_pd_proc_intensity_bkg_fix 3.3.5.1

_pd_proc_intensity_incident 3.3.5.1

_pd_proc_intensity_net 3.3.8.2, 3.3.8.5, 3.3.9.1

_pd_proc_intensity_norm 3.3.5.1

_pd_proc_intensity_total 3.3.9.1

_pd_proc_ls_weight 3.3.9.1

_pd_proc_recip_len_Q 3.3.9.1, 3.3.9.1

_pd_proc_wavelength 3.3.5.1

PD_INSTR 3.3.4, 3.3.4, 3.3.4.3, 3.3.4.3

_pd_instr_2theta_monochr_pre 3.3.4.3

_pd_instr_cons_illum_flag 3.3.4.3

_pd_instr_dist_src/mono 3.3.4.3

_pd_instr_dist_src/spec 3.3.4.3

_pd_instr_geometry 3.3.4.3, 3.3.8

_pd_instr_location 3.3.4.3

_pd_instr_monochr_pre_spec 3.3.4.3

_pd_instr_source_size_ax 3.3.4.3

_pd_instr_source_size_eq 3.3.4.3

PD_MEAS 3.3.4

PD_MEAS_INFO 3.3.4, 3.3.4.4

PD_MEAS_METHOD 3.3.4, 3.3.4.4

_pd_meas_datetime_initiated 3.3.4.4

_pd_meas_number_of_points 3.3.4.4, 3.3.4.4

_pd_meas_rocking_axis 3.3.8.8

_pd_meas_units_of_intensity 3.3.8.2

PD_PEAK 3.3.5, 3.3.5, 3.3.5, 3.3.5.3, 3.3.5.3

_pd_peak_2theta_centroid 3.3.5.3

_pd_peak_d_spacing 3.3.5.3

_pd_peak_id 3.3.5.3, 3.3.5.4

_pd_peak_intensity 3.3.5.3

_pd_peak_pk_height 3.3.5.3

_pd_peak_wavelength_id 3.3.5.3, 3.3.10.2

_pd_peak_width_2theta 3.3.5.3

_pd_peak_width_d_spacing 3.3.5.3

PD_PEAK_METHOD 3.3.5, 3.3.5, 3.3.5.3

PD_PHASE 3.3.6, 3.3.6.1, 3.3.6.1

_pd_phase_block_id 3.3.6.1, 3.3.7, 3.3.7, 3.3.7, 3.3.9.2, 3.3.9.3, 3.3.9.4, 3.3.9.4

_pd_phase_id 3.3.5.4, 3.3.6.1

_pd_phase_mass_% 3.3.6.1

_pd_phase_name 3.3.6.1

PD_PREP 3.3.4, 3.3.4, 3.3.4.1, 3.3.4.1, 3.3.4.2

_pd_prep_pressure 3.3.4.1

_pd_prep_temperature 3.3.4.1

PD_PROC 3.3.5

_pd_block_diffractogram_id 3.3.7, 3.3.7, 3.3.7, 3.3.7, 3.3.9.2, 3.3.9.3, 3.3.9.4, 3.3.9.4

PD_PROC_INFO 3.3.5, 3.3.5, 3.3.5.1

_pd_proc_info_data_reduction 3.3.5.1

_pd_proc_info_datetime 3.3.5.1

_pd_proc_info_excluded_regions 3.3.5.1

PD_PROC_LS 3.3.5, 3.3.5, 3.3.5.1

_pd_proc_ls_background_function 3.3.5.1

_pd_proc_ls_profile_function 3.3.9.2, 3.3.10.1

PD_SPEC 3.3.4, 3.3.4, 3.3.4.2, 3.3.4.2, 3.3.4.2

_pd_spec_mount_mode 3.3.4.2

_pd_spec_orientation 3.3.4.2

_pd_spec_preparation 3.3.4.2

_pd_spec_shape 3.3.4.2

pdCIF

category groups 3.3.3, 3.3.3.1

chemistry 3.3.6

classification and use 3.3.1

data collection 3.3.4.4

design considerations 3.3.2

examples of use 3.3.7.1

experimental measurements 3.3.4

measured intensities 3.3.4.4

naming convention for data items 3.3.3

processed intensities 3.3.5.1

simulated intensities 3.3.5.2, 3.3.9.1, 3.3.10.1

structural model 3.3.6

structure analysis 3.3.5

unprocessed measurements 3.3.4.4, 3.3.8, 3.3.10.2

pdCIFplot 3.3.9

peak intensities (pdCIF) 3.3.5.3, 3.3.5.4

peak positions (pdCIF) 3.3.5, 3.3.5.1, 3.3.5.3, 3.3.5.4

peak width (pdCIF) 3.3.5.1, 3.3.5.3

phase description (pdCIF) 3.3.6.1, 3.3.7, 3.3.7.1, 3.3.9.1, 3.3.9.4

phase identification 3.3.2, 3.3.10.2

position-sensitive detector 3.3.1

powder diffraction 3.3.1

Powder Diffraction File 3.3.5.3, 3.3.5.4

preferred orientation 3.3.8.8

profile fitting 3.3.5.1

radiation detector 3.3.8

radiation

polychromatic 3.3.1, 3.3.5.3

radiation source 3.3.8

radiation type 3.3.4.3

refinement

pdCIF 3.3.5.1

reflection table (pdCIF) 3.3.5, 3.3.5.4, 3.3.9.1, 3.3.9.2, 3.3.9.3

REFLN 3.3.3, 3.3.5, 3.3.5, 3.3.5.4, 3.3.5.4

_pd_refln_peak_id 3.3.5.3, 3.3.5.4, 3.3.5.4, 3.3.10.2

_pd_refln_phase_id 3.3.5.4, 3.3.6.1, 3.3.10.2

_pd_refln_wavelength_id 3.3.5.3, 3.3.5.4, 3.3.5.4, 3.3.5.4

_refln_d_spacing 3.3.5.4

_refln_F_squared_calc 3.3.5.4, 3.3.10.1

_refln_F_squared_meas 3.3.5.4

_refln_index_h 3.3.5.4

_refln_index_k 3.3.5.4

_refln_index_l 3.3.5.4

_refln_intensity_calc 3.3.5.4

_refln_intensity_meas 3.3.5.4

_refln_wavelength_id 3.3.5.4, 3.3.5.4

Rietveld refinement 3.3.3, 3.3.5, 3.3.5.2, 3.3.5.4, 3.3.9

quality 3.3.9

sample (pdCIF) 3.3.4

characterization 3.3.4.1, 3.3.4.1

colour 3.3.4.1

orientation 3.3.8.8

preparation 3.3.4.1, 3.3.4.1

single pulse-counting detectors 3.3.8.1

specimen (pdCIF) 3.3.4

characterization 3.3.4.2

preparation 3.3.4.2

standard uncertainty

intensity measurements 3.3.8.2

structural model

pdCIF 3.3.6

structure analysis

pdCIF 3.3.5

synchrotron 3.3.1, 3.3.8.9

synchrotron research 3.3.7.1

texture 3.3.8.8

time-of-flight neutron experiments 3.3.1, 3.3.8.5

web sites

IUCr journals: http://journals.iucr.org 3.3.9.1

X-ray film 3.3.1, 3.3.8.2, 3.3.8.6

Chapter 3.3. Classification and use of powder diffraction data

Chapter index