CIF
The Crystallographic Information File (CIF) format is the standard format for crystallographic data, and authors are strongly encouraged to use this format when submitting to the RSC.
1 - General guidelines
Authors should combine multiple data sets for a given manuscript into a single file. This will minimise the chance that files will be misplaced or associated with the wrong manuscript. The individual structures in the combined file must be separated from each other by the sequence #===END at the beginning of a line. Authors must identify which manuscript the electronic file is associated with when they submit the file by entering the name of the manuscript at the top of the electronic file.
Further information regarding CIFs is available from the International Union of Crystallography web site or 'The Crystallographic Information File (CIF): a New Standard Archive File for Crystallography', Acta Crystallogr., Sect. A, 1991, A47, 655-685.
The following table details the minimum set of CIF data items that should be present in submissions to RSC journals.
| CIF Data Item | Description |
| _publ_contact_author_name _publ_contact_author_address | These provide the contact author details. Author loops can also be included. |
| _publ_requested_journal | This should detail the RSC journal being submitted to |
| _publ_section_title | Enter the manuscript title here |
| _publ_section_exptl_refinement _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution _computing_structure_refinement _computing_molecular_graphics _computing_publication_material | At least one of these must be present to give details of the refinement. |
| _chemical_formula_sum | C, H, then other atoms in alphabetical order |
| _chemical_formula_weight | Formula weight corresponding to the sum given |
| _symmetry_cell_setting | Space group symmetry (e.g. 'monoclinic') |
| _symmetry_space_group_name_H-M | Space group name (e.g. 'P21/c') |
| _symmetry_equiv_pos_as_xyz | Symmetry in space group (e.g. 'x+1/2,y+1/2,z' etc.) |
| _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma | All unit cell dimensions should be given. A check is made against the cell setting to ensure that all the required information is given |
| _cell_volume | Unit cell volume as calculated from the dimensions |
| _cell_formula_units_Z | Number of formula units in the unit cell |
| _exptl_crystal_density_diffrn | Calculated crystal density |
| _diffrn_radiation_type | Type of radiation used (e.g. Mo-Ka) |
| _diffrn_radiation_wavelength | Wavelength of radiation |
| _cell_measurement_reflns_used | Reflections used to determine unit cell |
| _cell_measurement_theta_min _cell_measurement_theta_max | Theta range of reflections used to determine unit cell |
| _diffrn_ambient_temperature | Temperature of data collection |
| _exptl_cryst_F_000 | F(000) value |
| _exptl_absorpt_coefficient_mu | Absorption coefficient |
| _exptl_crystal_description | Description of crystal shape (e.g. needle) |
| _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_size_rad | Crystal dimensions, either maximum to minimum or radius for spheres. |
| _exptl_crystal_colour | Enter the colour of the crystal here |
| _diffrn_measurement_device_type _diffrn_measurement_device (old) | Type of diffractometer used |
| _diffrn_measurement_method | Method of data collection |
| _exptl_absorpt_correction_type _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max | Absorption correction details (default is none). _type must be present if Tmin/Tmax present. Tmin/Tmax must be numbers. |
| _diffrn_radiation_monochromator | Type of monochromator used (e.g. graphite) |
| _diffrn_reflns_number | Number of reflections collected |
| _reflns_number_total | Number of unique reflections |
| _diffrn_reflns_theta_max | Maximum theta value in data collection |
| _diffrn_reflns_av_R_equivalents | Rint value |
| _diffrn_reflns_limit_h_min _diffrn_reflns_limit_h_max _diffrn_reflns_limit_k_min _diffrn_reflns_limit_k_max _diffrn_reflns_limit_l_min _diffrn_reflns_limit_l_max | Range of hkl values collected |
| _refine_ls_structure_factor_coef | Structure factor refinement type (e.g. F or F2) |
| _refine_ls_R_factor_gt _refine_ls_R_factor_obs (old) | R factor for observed data |
| _refine_ls_wR_factor_ref _refine_ls_wR_factor_obs (old) | Weighted R factor |
| _refine_ls_goodness_of_fit_ref _refine_ls_goodness_of_fit_obs(old) | Goodness of Fit value (S) |
| _refine_ls_number_reflns _refine_ls_number_parameters | Number of reflections and parameters in the refinement |
| _refine_ls_weighting_scheme | Weighting scheme used |
| _refine_ls_hydrogen_treatment | Method of hydrogen atom treatment (e.g. calculated) |
| _refine_ls_shift/su_max _refine_ls_shift/esd_max(old) | Maximum shift/error |
| _refine_diff_density_max _refine_diff_density_min | Minimum and maximum residual electron density |
| _refine_ls_abs_structure_details _refine_ls_abs_structure_Flack _refine_ls_abs_structure_Rogers | Absolute structure determination details (if appropriate). |
| _atoms_sites_solution_primary | Primary solution type (e.g. direct methods) |
| _atoms_sites_solution_secondary | Secondary solution type (e.g. Fourier difference) |
| _atom_site_label | Labels given to atoms |
| _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z | Atomic coordinates |
| _atom_site_U_iso_or_equiv | Uiso or Ueq values |
| _atom_site_aniso_label | Labels of anisotropic atoms |
| _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 | Anisotropic displacement parameters |
| _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 | Labels of the two atoms that constitute a bond |
| _geom_bond_distance | Bond distances |
| _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 | Labels of the three atoms that define a bond angle. |
| _geom_angle | Bond angles |
2 - Resources available
The Cambridge Crystallographic Data Centre (CCDC) has a freely available programme (enCIFer) which allows users to add RSC required information to CIFs via a user-friendly graphical interface.
Related Links
enCIFer
CIF checking, editing and visualisation software from the CCDC
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