International Tables for Crystallography (2006). Vol. G, ch. 3.3, pp. 117-130
https://doi.org/10.1107/97809553602060000735

Chapter 3.3. Classification and use of powder diffraction data

Chapter index

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
NeXus 3.3.7.1
data set 3.3.2, 3.3.7
data structure 3.3.8.6
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_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_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_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_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_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_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_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_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
_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