journal menuitems to include in a powder diffraction CIF
Full definitions of the data items starting with _pd are given in the powder CIF dictionary and full definitions of the other data items are given in the core CIF dictionary. Data items that are not relevant to a particular study do not need to be included in the CIF.
| Text items (for Acta Cryst. E, include the text of your paper in the CIF using the data names below; for Acta Cryst. C, either include the text in the CIF or submit it as a separate WORD document) | |
| _publ_contact_author_name | Contact author's name |
| _publ_contact_author_address | Contact author's address |
| _publ_contact_author_email | E-mail address to be published |
| _publ_contact_author_fax | For editorial communications |
| _publ_contact_author_phone | For editorial communications |
| _publ_contact_letter | Letter of submission, with date |
| _publ_requested_journal | E.g. 'Acta Crystallographica Section C' |
| _publ_requested_category | Acta Cryst. C: FA. Acta Cryst. E: HI/HM/HO, GI/GM/GO or AD |
| _publ_section_title | Title of paper |
| _publ_section_title_footnote | Footnote to title of paper |
| _publ_author_name | List of author(s) name(s) |
| _publ_author_footnote | Footnote(s) to author(s) name(s) |
| _publ_author_address | Author(s) address(es) |
| _publ_section_synopsis | A synopsis should be supplied for all articles |
| _publ_section_abstract | Abstract of paper in English |
| _publ_section_comment | Discussion of study |
| _publ_section_acknowledgements | Acknowledgements |
| _publ_section_references | References |
| _publ_section_figure_captions | Legends to figures |
| Experimental data | |
| _chemical_formula_sum | Chemical formula as sum of elements |
| _chemical_formula_moiety | Chemical formula in moieties |
| _chemical_formula_weight | Chemical formula mass (Da) |
| _chemical_melting_point | Melting point (K) |
| _space_group_crystal_system | Code for crystal system |
| _space_group_name_H-M_alt | Hermann-Mauguin space-group symbol |
| _space_group_name_Hall | Hall space-group symbol |
| _symmetry_equiv_pos_as_xyz | Equivalent positions in order used by _geom_ |
| _cell_length_a _cell_length_b _cell_length_c |
Unit-cell lengths (Å) |
| _cell_angle_alpha _cell_angle_beta _cell_angle_gamma |
Unit-cell angles (°) |
| _cell_volume | Unit-cell volume (Å3) |
| _cell_formula_units_Z | Number of formulae per unit cell |
| _exptl_crystal_density_diffrn | Density calculated from unit cell and contents (Mg m-3) |
| _publ_section_exptl_prep | Compound preparation details |
| _pd_prep_cool_rate | Cooling rate for preparation of specimen (K min-1) |
| _pd_prep_pressure | Pressure at which specimen was prepared (kPa) |
| _pd_prep_temperature | Temperature at which specimen was prepared (K) |
| _pd_spec_size_axial | Specimen dimension perpendicular to the equatorial plane (mm). (The equatorial plane contains the incident and diffracted beams.) |
| _pd_spec_size_equat | Specimen dimension parallel to the scattering vector in transmission (mm) |
| _pd_spec_size_thick | Specimen dimension parallel to the scattering vector in reflection (mm) |
| _pd_spec_mounting | Details of the container or support (used when scattering from the container or support contributes to the diffraction profile) |
| _pd_spec_mount_mode | Options: 'reflection' or 'transmission' |
| _pd_spec_shape | Options: 'cylinder', 'flat_sheet' or 'irregular' |
| _pd_char_particle_morphology | The morphology and size of the particles in the specimen |
| _pd_char_colour | Use ICDD colour codes: colourless, white, black, gray, brown, red, pink, orange, yellow, green, blue, violet. Colours may be modified using the prefixes: light, dark, whitish, blackish, grayish, brownish, reddish, pinkish, orangish, yellowish, greenish, bluish. Intermediate hues may be indicated by using two colours, e.g. blue-green or bluish-green. For metallic materials the term `metallic' may be added, e.g. copper metal may be described as reddish-orange-metallic |
| _diffrn_radiation_type | Radiation type (e.g. neutron or Mo Kα) |
| _diffrn_radiation_wavelength | Radiation wavelength (Å) (angle-dispersive measurements only) |
| _diffrn_radiation_monochromator | Method used to obtain monochromatic radiation (if relevant) (e.g. 'Ge 220') |
| _diffrn_ambient_temperature | Measurement temperature (K) |
| _diffrn_measurement_device_type | Diffractometer make and type |
| _diffrn_detector_area_resol_mean | Resolution of area detector (pixels mm-1) (if relevant) |
| _pd_meas_scan_method | Options: 'step', 'cont', 'tof', 'fixed' or 'disp' (= dispersive) |
| _exptl_absorpt_coefficient_mu | Linear absorption coefficient (mm-1) (for transmission experiments) |
| _exptl_absorpt_correction_type | Code for absorption correction (if applicable) |
| _exptl_absorpt_process_details | Literature reference for absorption correction [e.g. '(North et al., 1968)'] (if applicable) |
| _exptl_absorpt_correction_T_min | Minimum transmission factor from corrections (if applicable) |
| _exptl_absorpt_correction_T_max | Maximum transmission factor from corrections (if applicable) |
| _pd_meas_number_of_points |
Number of points in the measured (not processed) powder pattern |
| _pd_meas_2theta_range_min | Minimum value of 2θ for the measured powder pattern (°) (angle-dispersive measurements only) |
| _pd_meas_2theta_range_max | Maximum value of 2θ for the measured powder pattern (°) (angle-dispersive measurements only) |
| _pd_meas_2theta_range_inc | Increment between points (°) in the measured powder pattern (angle-dispersive measurements only) |
| _pd_instr_dist_src/spec | Distance from radiation source to specimen (mm) |
| _pd_instr_dist_spec/detc | Distance from specimen to detector (mm) |
| _pd_meas_2theta_fixed |
2θ diffractometer angle (°) in a white-beam fixed-angle experiment (time-of-flight only) |
| _pd_proc_2theta_range_min | Minimum value of 2θ for the powder pattern used in the refinement (i.e. after processing and application of corrections) (°) (angle-dispersive measurements only) |
| _pd_proc_2theta_range_max | Maximum value of 2θ for the powder pattern used in the refinement (°) (angle-dispersive measurements only) |
| _pd_proc_2theta_range_inc | Increment between points (°) in the powder pattern used in the refinement (angle-dispersive measurements only) |
| _pd_proc_wavelength | Wavelength (after calibration) |
| _pd_block_diffractogram_id | The ID of the data block containing the powder diffraction profile |
| _pd_proc_ls_profile_function | Profile function |
| _pd_proc_ls_background_function | Treatment of background |
| _pd_proc_ls_pref_orient_corr | Preferred orientation correction (if applied) |
| _refine_ls_number_parameters | Number of parameters refined |
| _refine_ls_number_restraints | Number of restrained parameters |
| _refine_ls_number_constraints | Number of constrained parameters |
| _refine_ls_weighting_scheme | Options: 'sigma' (weights based on measured s.u.'s) or 'calc' (calculated) |
| _refine_ls_weighting_details | Weighting expression |
| _refine_ls_hydrogen_treatment | Code for H-atom treatment |
| _refine_ls_shift/su_max | Maximum shift/s.u. ratio after final refinement cycle |
| _refine_diff_density_max _refine_diff_density_min |
Maximum/minimum values of final difference map (e Å-3) |
| _refine_ls_extinction_method | Description of extinction correction (if applicable) |
| _refine_ls_extinction_coef | Extinction coefficient (if applicable) |
| _pd_proc_ls_prof_R_factor | Rp |
| _pd_proc_ls_prof_wR_factor | Rwp |
| _pd_proc_ls_prof_wR_expected | Rexp |
| _refine_ls_R_I_factor | RI |
| _refine_ls_R_Fsqd_factor | R(F2) |
| _refine_ls_R_factor_all | Conventional crystallographic R factor, R(F) |
| _refine_ls_goodness_of_fit_all | This is the same as chi, i.e. the square root of 'chi squared' |
| _refine_ls_restrained_S_all | Goodness of fit including restraints |
| _publ_section_exptl_refinement | Specialdetails of the refinement |
| _computing_data_collection | Reference to data-collection software |
| _computing_cell_refinement | Reference to cell-refinement software |
| _computing_data_reduction | Reference to data-reduction software |
| _computing_structure_solution | Reference to structure-solution software |
| _computing_structure_refinement | Reference to structure-refinement software |
| _computing_molecular_graphics | Reference to visualization software |
| _computing_publication_material | Reference to publication preparation software |
| loop_ | |
| _atom_type_symbol | Atom type symbol (usually element symbol) |
| _atom_type_description | Description of atom type |
| _atom_type_scat_source | Reference to scattering factors applied |
| _atom_type_scat_dispersion_real | Real anomalous-dispersion value applied |
| _atom_type_scat_dispersion_imag | Imaginary anomalous-dispersion value applied |
| _atom_type_scat_length_neutron | Bound coherent scattering length (fm) (if applicable) |
| loop_ | |
| _atom_site_label | Unique label identifying the atom site |
| _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z |
Fractional coordinates of atom site |
| _atom_site_U_iso_or_equiv | Isotropic atomic displacement parameter, or equivalent from anisotropic atomic displacement parameters |
| _atom_site_occupancy | Occupancy fraction for site (default is 1.0) |
| _atom_site_disorder_assembly | Code that identifies functional group suffering disorder |
| _atom_site_disorder_group | Code that identifies disorder group |
| _atom_site_adp_type | Atomic displacement parameter type |
| loop_ | |
| _atom_site_aniso_label | Unique label identifying the atom site (if atom refined anisotropically) |
| _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 |
Elements of anisotropic atomic displacement parameter tensor (if atom refined anisotropically) |
| loop_ | |
| _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 |
Labels identifying the atom sites 1 and 2 |
| _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 |
Symmetry codes (e.g. 2_554) for atom sites 1 and 2 |
| _geom_bond_distance | Distancebetween atom sites 1 and 2 (Å) |
| _geom_bond_publ_flag | Flag for print request (yes or no) |
| loop_ | |
| _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 |
Labels identifying the atom sites 1, 2 and 3 |
| _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 |
Symmetry codes for atom sites 1, 2 and 3 |
| Angle between atom sites 1, 2 and 3 (°) | |
| _geom_angle_publ_flag | Flag for print request (yes or no) |
| loop_ | |
| _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 |
Labels identifying the atom sites 1, 2, 3 and 4 |
| _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 |
Symmetry codes for atom sites 1, 2, 3 and 4 |
| _geom_torsion | Torsion angle between atom sites 1, 2, 3 and 4 (°) |
| _geom_torsion_publ_flag | Flag for print request (yes or no) |
| loop_ | |
| _geom_hbond_atom_site_label_D | Donor-atom label in hydrogen bond |
| _geom_hbond_atom_site_label_H | H-atom label in hydrogen bond |
| _geom_hbond_atom_site_label_A | Acceptor-atom label in hydrogen bond |
| _geom_hbond_site_symmetry_D | Symmetry code for donor site |
| _geom_hbond_site_symmetry_H | Symmetry code for H-atom site |
| _geom_hbond_site_symmetry_A | Symmetry code for acceptor site |
| _geom_hbond_distance_DH | Donor atom-to-H-atom distance (Å) |
| _geom_hbond_distance_HA | H-atom-to-acceptor atom distance (Å) |
| _geom_hbond_distance_DA | Donor atom-to-acceptor atom distance (Å) |
| _geom_hbond_angle_DHA | Donor to H to acceptor angle (°) |
| _geom_hbond_publ_flag | Flag for print request (yes or no) |
| Additional items to be published | |
| The data items listed above will be included in a paper for Acta Crystallographica Section C or E. To request that the data associated with any data item not in the list above are also included, the data item should be specified using _publ_manuscript_incl_extra_item and _publ_manuscript_incl_extra_defn, and should also be listed in _publ_contact_letter | |
| loop_ | |
| _publ_manuscript_incl_extra_item | Additional data item to be published |
| _publ_manuscript_incl_extra_defn | Is item defined in the core CIF dictionary? (yes or no) |
| Powder profile | |
| Each powder profile should be provided as a separate file. The data should include at least one item from each of the lists below. Two-theta values may be specified by using *_2theta_range_min, _max and _inc outside the data loop. | |
| _pd_block_id | Should match the _pd_block_diffractogram_id used above to link the refinement with the diffraction profile |
| _pd_meas_2theta_range_min,
*_max, *_inc _pd_meas_2theta_scan _pd_proc_2theta_range_min, *_max, *_inc _pd_meas_2theta_corrected _pd_meas_time_of_flight _pd_meas_position _pd_proc_energy_incident _pd_proc_wavelength _pd_proc_d_spacing _pd_proc_recip_len_Q |
The data corresponding to the ordinate of the Rietveld plot. If _pd_meas_time_of_flight, _pd_meas_position or _pd_proc_energy_incident are used, _pd_proc_d_spacing or _pd_proc_recip_len_Q should also be included. |
| _pd_meas_counts_total _pd_meas_intensity_total _pd_proc_intensity_total _pd_proc_intensity_net |
The observed (or processed) intensity values. If _pd_meas_counts_total is not used, standard uncertainties should be specified or least-squares weights should be included. |
| _pd_meas_counts_background _pd_meas_counts_container _pd_meas_intensity_background _pd_meas_intensity_container _pd_proc_intensity_bkg_calc _pd_proc_intensity_bkg_fix |
Details of the background |
| _pd_proc_ls_weight | Rietveld refinements are almost always weighted by the reciprocal of the intensity values or the reciprocal of the intensity standard uncertainties squared. If any other weighting has been used, this should be specified. If data are excluded from the fit, _pd_proc_ls_weight should be specified for all points with a zero value for the excluded points |
| _pd_calc_intensity_net _pd_calc_intensity_total |
The calculated pattern |
