(IUCr) Auto Check List

IUCr Prefilter

PUBLICATION MATERIAL

_publ_contact_author_name
_publ_contact_author_address
These must be present and must be of type char, although the old
_publ_contact_author is still allowed.
_publ_contact_author_email
_publ_contact_author_fax
_publ_contact_author_phone
email must be of type char.
_publ_requested_journal Must be present and must be of type char.
_publ_section_title Must be present and must be of type char.
_publ_author_name Must be present and must be of type char.
_publ_author_address Must be present and must be of type char.
_publ_section_synopsis If present must be of type char.
_publ_section_abstract Must be present and must be of type char.
_publ_section_comment If present must be of type char.
_publ_section_exptl_prep If present must be of type char.
_publ_section_exptl_refinement
_computing_data_collection
_computing_cell_refinement
_computing_data_reduction
_computing_structure_solution
_computing_structure_refinement
At least one of these must be present to give details of the refinement.
All of these must be of type char if they are present.
_atom_type_scat_source Must be present and must be of type char.

DATA SPECIFIC TO A GIVEN STRUCTURE

_chemical_formula_sum Must be present and of type char.
_chemical_formula_moiety If present must be of type char.
_chemical_formula_weight Must be present and of type numb.
_symmetry_cell_setting Must be present and of type char.
_symmetry_space_group_name_H-M Must be present and of type char.
_symmetry_equiv_pos_as_xyz Must be present and of type char. Also must not contain fractions
as decimals. e.g. 'x+0.5,y+0.5,z' is not allowed.
'x+1/2,y+1/2,z' is OK.
_cell_length_a
_cell_length_b
_cell_length_c
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma
All should be of type numb. _cell_length_a must always be present.
A check is made against the cell setting to ensure that all the required
information is given
_cell_volume Must be present and of type numb.
_cell_formula_units_Z Must be present and of type numb.
_exptl_crystal_density_diffrn Must be present and of type numb.
_exptl_crystal_density_meas
_exptl_crystal_density_method
A value must be present if a method given and vice versa.
Method must be type char.
_diffrn_radiation_type Must be present and of type char.
_diffrn_radiation_wavelength Must be present and of type numb.
_cell_measurement_reflns_used Must be present (not area) and a number.
_cell_measurement_theta_min
_cell_measurement_theta_max
Must be present (not area) and of type numb.
_cell_measurement_temperature Must be present and of type numb.
_exptl_absorpt_coefficient_mu Must be present and of type numb.
_exptl_crystal_description Must be present (not powder) and be of type char.
_exptl_crystal_size_max
_exptl_crystal_size_mid
_exptl_crystal_size_min
_exptl_crystal_size_rad
Must be numbers, in order. (not required for powder papers)
_rad should be present for cylinder/sphere.
_exptl_crystal_colour Must be present and of type char.
_diffrn_measurement_device_type
_diffrn_measurement_device (old)
Must be present and of type char.
_diffrn_measurement_method Must be present and of type char.
_diffrn_detector_area_resol_mean Must be a number and should be present for a papers.
_exptl_absorpt_correction_type
_exptl_absorpt_process_details
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
Must be recognised (default is none). (not area)
_type must be present if Tmin/Tmax present.
Tmin/Tmax must be numbers. Must be present
if _type present and not none.
_diffrn_reflns_number Must be present (not powder) and a number.
_reflns_number_total Must be present (not powder) and a number.
_reflns_number_gt
_reflns_number_observed(old)
Must be present (not powder) and a number.
_reflns_threshold_expression
_reflns_observed_criterion(old)
Must be present (not powder) and of type char.
_diffrn_reflns_theta_max Must be present and of type numb.
_diffrn_reflns_av_R_equivalents (Not area/powder) Must be a number, must be present if
_reflns_number_total not equal to _reflns_number_gt
(or _observed). Must be zero if present and _total = _gt.
_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
Must be present and numbers.
_diffrn_standards_number Must be present (not area/powder) and a number.
_diffrn_standards_interval_count
_diffrn_standards_interval_time
One of these must be present (not area/powder)
and must be numbers.
_diffrn_standards_decay_% Must be present (not powder) and a number.
_refine_ls_structure_factor_coef Must be present and of type char.
_refine_ls_R_factor_gt
_refine_ls_R_factor_obs (old)
Must be present and of type numb.
_refine_ls_wR_factor_ref
_refine_ls_wR_factor_obs (old)
Must be present and of type numb.
_refine_ls_goodness_of_fit_ref
_refine_ls_goodness_of_fit_obs(old)
Must be present and of type numb.
_refine_ls_number_reflns
_refine_ls_number_parameters
Must be present and of type numb.
_refine_ls_weighting_scheme Must be present and of type char.
_refine_ls_weighting_details Should be present and of type char.
_refine_ls_hydrogen_treatment Must be present if hydrogen present and of type numb.
_refine_ls_shift/su_max
_refine_ls_shift/esd_max(old)
Must be present and of type numb.
_refine_diff_density_max
_refine_diff_density_min
Must be present and of type numb.
_refine_ls_extinction_method
_refine_ls_extinction_coef
If one is present, so must the other.
_refine_ls_abs_structure_details
_refine_ls_abs_structure_Flack
_refine_ls_abs_structure_Rogers
If details present then Flack or Rogers
must be present. If Flack/Rogers then
details must be present.
_atom_site_label Should always be present and of type char.
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Should always be present and of type numb.
_atom_site_U_iso_or_equiv Should always be present and of type char.
_atom_site_aniso_label Should always be present and of type char.
_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
Should always be present and of type numb.
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
Should always be present and of type char.
_geom_bond_distance Should always be present and of type numb.
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
Should always be present and of type char.
_geom_angle Should always be present and of type numb.