menu| PUBL_001,PUBL_002 PUBL_003,PUBL_004 TYPE_001,TYPE_002 |
_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_005,TYPE_003 | _publ_contact_author_email _publ_contact_author_fax _publ_contact_author_phone |
email must be of type char. |
| PUBL_006,TYPE_006 | _publ_requested_journal | Must be present and must be of type char. |
| PUBL_008,TYPE_008 | _publ_section_title | Must be present and must be of type char. |
| PUBL_009,TYPE_009 | _publ_author_name | Must be present and must be of type char. |
| PUBL_010,TYPE_010 | _publ_author_address | Must be present and must be of type char. |
| PUBL_011,TYPE_011 | _publ_section_synopsis | If present must be of type char. |
| PUBL_012,TYPE_012 | _publ_section_abstract | Must be present and must be of type char. |
| PUBL_013,TYPE_013 | _publ_section_comment | If present must be of type char. |
| PUBL_014,TYPE_014 | _publ_section_exptl_prep | If present must be of type char. |
| PUBL_016 | _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. All of these must be of type char if they are present. |
| PUBL_017 | _publ_section_references | Should be present and not empty. |
| PUBL_018,PUBL_019, PUBL_020,PUBL_021 |
_publ_contact_author_name _publ_contact_author_address |
This test has failed due to what is probably an incorrectly formatted author/address loop. Usual errors encountered in this loop are due to an incorrect number of elements being given in the loop, or misuse of ; (semi-colon) delimiters in order to get the CIF to pass checkCIF. If there are no footnotes to be included in the author/address loop then the loop should have the form as below, loop_ _publ_author_name _publ_author_address 'Bowes, Katharine F.' # Format is 'Surname, Firstnames' ; School of Chemistry University of St Andrews St Andrews Fife KY16 9ST Scotland ; 'Ferguson, George' ; Department of Chemistry University of Guelph Guelph Ontario Canada N1G 2W1 ; When footnotes are required, then the format is as below. Note the use of . as a placeholder for entries not requiring a footnote. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Bowes, Katharine F.' . # Note . as placeholder ; School of Chemistry University of St Andrews St Andrews Fife KY16 9ST Scotland ; 'Ferguson, George' ; Permanent address: Department of Chemistry University of Guelph Guelph Ontario Canada N1G 2W1 ; ; School of Chemistry University of St Andrews St Andrews Fife KY16 9ST Scotland ; 'Lough, Alan J.' . ; Lash Miller Chemical Laboratories University of Toronto Toronto Ontario Canada M5S 3H6 ; |
| PUBL_024 | Large number of authors. | The number of authors is greater than 6. Please specify the role of each of the co-authors for your paper. The co-authors of a paper should be all those who have made significant scientific contributions to the work reported and who share responsibility and accountability for the results. An administrative, or similar, relationship to the work does not of itself qualify a person for co-authorship. /td> |
| PUBL_022 | Mismatched subscript operators. | A line has been found with mismatched subscript operators(~). If you require a single ~ (tilde) then this must be escaped with a \. e.g. the time taken was \~ 3 seconds. Otherwise there should be pairs of matching ~, e.g. C~3~H~8~O which would signify C3H8O. |
| PUBL_023 | Mismatched superscript operators. | A line has been found with mismatched superscript operators(^). If you require a single ^ (caret) then this must be escaped with a \. i.e. \^ Otherwise there should be pairs of matching ^, e.g. ^12^C which would signify 12C. |
| PUBL_025 | _publ_section_comment | _publ_section_comment is more than 400 words. For Acta Crystallographica Section E the Comment section is usually expected to be no more than 400 words. Please shorten your Comment if you intend to submit to Section E. This limit does not apply to Acta Crystallographica Section C. |
| PUBL_026 | _publ_section_comment | _publ_section_comment is less than 200 words. For Acta Crystallographica Section C the Comment section is usually expected to be longer than 200 words. Please refer to the Notes for Authors for more details. |
| ATOM_001 | _atom_type_scat_source | Must be present and must be of type char. |
| DATA SPECIFIC TO A GIVEN STRUCTURE | ||
| CHEM_001,TYPE_015 | _chemical_formula_sum | Must be present and of type char. |
| CHEM_002,TYPE_016 | _chemical_formula_moiety | If present must be of type char. |
| CHEM_003,TYPE_017 | _chemical_formula_weight | Must be present and of type numb. |
| SYMM_001 | _symmetry_cell_setting | Must be present and of type char. |
| SYMM_003,TYPE_018 | _symmetry_space_group_name_H-M | Must be present and of type char. |
| SYMM_004,SYMM_005 TYPE_201 |
_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_211-213,CELL_221-226 CELL_231-233,CELL_241-242 CELL_251-255,CELL_261-264 CELL_271-273 TYPE_019-024 |
_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_001,TYPE_025 | _cell_volume | Must be present and of type numb. |
| CELL_002,TYPE_026 | _cell_formula_units_Z | Must be present and of type numb. |
| EXPT_001,TYPE_027 | _exptl_crystal_density_diffrn | Must be present (not powder) and of type numb. |
| EXPT_002,EXPT_003 TYPE_028,TYPE_029 |
_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. |
| DIFF_001,DIFF_101 DIFF_102,TYPE_030 |
_diffrn_radiation_type | Must be present and of type char. |
| DIFF_002,TYPE_031 | _diffrn_radiation_wavelength | Must be present and of type numb. |
| CELL_003,TYPE_032 | _cell_measurement_reflns_used | Must be present (not area/powder) and a number. |
| CELL_004,CELL_005 CELL_101 TYPE_033,TYPE_034 |
_cell_measurement_theta_min _cell_measurement_theta_max |
Must be present (not area/powder) and of type numb. |
| CELL_006,TYPE_035 | _cell_measurement_temperature | Must be present and of type numb. |
| EXPT_004,TYPE_036 | _exptl_absorpt_coefficient_mu | Must be present (not powder) and of type numb. |
| EXPT_005,TYPE_037 | _exptl_crystal_description | Must be present (not powder) and be of type char. |
| EXPT_006,TYPE_038 EXPT_007,TYPE_138 EXPT_008,TYPE_238 EXPT_108,TYPE_338 |
_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. |
| EXPT_010,TYPE_039 EXPT_110,EXPT_111 EXPT_112 |
_exptl_crystal_colour | Must be present and of type char. |
| DIFF_003,DIFF_004 TYPE_041,TYPE_042 |
_diffrn_measurement_device_type _diffrn_measurement_device (old) |
Must be present and of type char. |
| DIFF_005,TYPE_043 | _diffrn_measurement_method | Must be present (not powder) and of type char. |
| DIFF_006,TYPE_044 | _diffrn_detector_area_resol_mean | Must be a number and should be present for area detector papers. |
| EXPT_011,EXPT_101 EXPT_102,EXPT_103 TYPE_045,TYPE_046 EXPT_013,TYPE_047 EXPT_014,TYPE_048 |
_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. |
| DIFF_007,TYPE_049 | _diffrn_reflns_number | Must be present (not powder) and a number. |
| REFL_001,TYPE_050 | _reflns_number_total | Must be present (not powder) and a number. |
| REFL_002,TYPE_051 REFL_003,TYPE_052 |
_reflns_number_gt _reflns_number_observed(old) |
Must be present (not powder) and a number. |
| REFL_004,TYPE_053 REFL_005,TYPE_054 |
_reflns_threshold_expression _reflns_observed_criterion(old) |
Must be present (not powder) and of type char. |
| DIFF_008,TYPE_055 | _diffrn_reflns_theta_max | Must be present (not powder) and of type numb. |
| DIFF_012,TYPE_059 | _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. |
| DIFF_013,TYPE_060 DIFF_014,TYPE_061 DIFF_015,TYPE_062 DIFF_016,TYPE_063 DIFF_017,TYPE_064 DIFF_018,TYPE_065 |
_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 (not powder) and numbers. |
| DIFF_019,TYPE_066 | _diffrn_standards_number | Must be present (not area/powder) and a number. |
| DIFF_020 TYPE_067,TYPE_068 |
_diffrn_standards_interval_count _diffrn_standards_interval_time |
One of these must be present (not area/powder) and must be numbers. |
| DIFF_022,TYPE_069 | _diffrn_standards_decay_% | Must be present (not powder) and a number. |
| REFI_001,TYPE_070 REFI_101,REFI_102 |
_refine_ls_structure_factor_coef | Must be present and of type char. |
| REFI_003,TYPE_071 REFI_004,TYPE_072 |
_refine_ls_R_factor_gt _refine_ls_R_factor_obs (old) |
Must be present (not powder) and of type numb. |
| REFI_005,TYPE_073 REFI_006,TYPE_074 |
_refine_ls_wR_factor_ref _refine_ls_wR_factor_obs (old) |
Must be present (not powder) and of type numb. |
| REFI_007,TYPE_075 REFI_008,TYPE_076 |
_refine_ls_goodness_of_fit_ref _refine_ls_goodness_of_fit_obs(old) |
Must be present (not powder) and of type numb. |
| REFI_009,TYPE_077 REFI_010,TYPE_078 |
_refine_ls_number_reflns _refine_ls_number_parameters |
Must be present (not powder) and of type numb. |
| REFI_011,TYPE_079 REFI_201,REFI_202 |
_refine_ls_weighting_scheme | Must be present (not powder) and of type char. |
| REFI_013,TYPE_080 REFI_113 |
_refine_ls_weighting_details | Should be present and of type char. |
| REFI_014,TYPE_081 REFI_114,REFI_115 |
_refine_ls_hydrogen_treatment | Must be present if hydrogen present and of type numb. |
| REFI_015,TYPE_082 REFI_016,TYPE_083 |
_refine_ls_shift/su_max _refine_ls_shift/esd_max(old) |
Must be present (not powder) and of type numb. |
| REFI_017,TYPE_084 REFI_018,TYPE_085 REFI_118 |
_refine_diff_density_max _refine_diff_density_min |
Must be present (not powder) and of type numb. |
| REFI_019,TYPE_086 REFI_020 |
_refine_ls_extinction_method _refine_ls_extinction_coef |
If one is present, so must the other. |
| REFI_021,TYPE_088 | _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. |
| REFI_023,REFI_024 | _refine_diff_density_max _refine_diff_density_min |
Powder papers should have these present. |
| POWD_001 |
_refine_ls_goodness_of_fit_all _pd_proc_ls_prof_wR_factor |
At least one of these should be present for a powder paper. |
| POWD_002 | _refine_ls_goodness_of_fit_all | Should be present for a powder paper. |
| POWD_003 | _pd_proc_ls_prof_wR_factor | Should be present for a powder paper. |
| POWD_004 |
_refine_ls_R_factor_all _refine_ls_R_Fsqd_factor _refine_ls_R_I_factor |
At least one of these should always be present for a powder paper. |
| ATOM_002,TYPE_100 | _atom_site_label | Should always be present and of type char. |
| ATOM_003,TYPE_101 ATOM_004,TYPE_102 ATOM_005,TYPE_103 |
_atom_site_fract_x _atom_site_fract_y _atom_site_fract_z |
Should always be present and of type numb. |
| ATOM_006,TYPE_104 | _atom_site_U_iso_or_equiv | Should always be present and of type char. |
| ATOM_007,TYPE_105 | _atom_site_aniso_label | Should always be present (not powder) and of type char. |
| ATOM_008,TYPE_106 ATOM_009,TYPE_107 ATOM_010,TYPE_108 ATOM_011,TYPE_109 ATOM_012,TYPE_110 ATOM_013,TYPE_111 |
_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_001,TYPE_112 GEOM_002,TYPE_113 |
_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 |
Should always be present and of type char. |
| GEOM_003,TYPE_114 | _geom_bond_distance | Should always be present and of type numb. |
| GEOM_005,TYPE_116 GEOM_006,TYPE_117 GEOM_007,TYPE_118 |
_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_008,TYPE_119 | _geom_angle | Should always be present and of type numb. |
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