journal menu| Test name | Type | Purpose |
| ABSMU01 | 1 | To check that _exptl_absorpt_coefficient_mu value is consistent with the cell contents. |
| ABSTY01 | 1 | To check that _exptl_absorpt_correction_type is one of the recognised keywords. |
| ABSTY02 | 1 | To check that _exptl_absorpt_correction_type contains some reference text. |
| ABSTY03 | 1 | To check that _exptl_absorpt_correction_type is appropriate. |
| CELLK01 | 1 | To check that _cell_measurement_temperature has the correct units ie. Kelvin rather than Celsius. |
| CELLT01 | 1 | To check that _cell_measurement_theta_min is less than _cell_measurement_theta_max. |
| CELLV01 | 1 | To check that the _cell_volume matches _cell_length_ and _cell_angle_ values. |
| CELLV02 | 1 | To check that the _cell_volume su matches _cell_length_ and _cell_angle_ su values. |
| CELLZ01 | 1 | To check that the cell contents calculated from _chemical_formula_sum and _cell_formula_units_Z matches that from the atom sites present in the _atom_site_ list and the _symmetry_ information. |
| CHEMS01 | 1 | To check that the _chemical_formula_sum is properly constructed. i.e. C H followed by alphabetic. |
| CHEMS02 | 1 | To check that the stated category _publ_requested_category is consistent with the chemical formula of the compound. |
| CHEMW01 | 1 | To check that the _chemical_formula_weight matches that calculated for the _chemical_formula_sum. |
| CHEMW03 | 2 | To check that the _chemical_formula_weight matches that calculated for the atomic content data from the two lists, _atom_site_ and _atom_type_, using the number of formula units per cell and the number of symmetry equivalent positions {NSYM from procedure SM}. |
| CRYSC01 | 1 | To check that _exptl_crystal_colour is consistent with expected colour code combinations. |
| CRYSR01 | 1 | To check that the radius of the crystal is given for a spherical or cylindrical crystal. |
| CRYSS01 | 1 | To check that _exptl_crystal_size_min value is consistent with _exptl_crystal_size_mid and _exptl_crystal_size_max. |
| CRYSS02 | 3 | To check that the values of _exptl_crystal_size_* are not larger than expected. |
| DENSD01 | 1 | To check that the _exptl_crystal_density_diffrn matches the _cell_volume and _chemical_formula_weight values. |
| DENSX01 | 1 | To check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn. |
| DIFMN01 | 1 | To check that _refine_diff_density_min is less than _refine_diff_density_max. |
| DIFMN02 | 2 | To check that _refine_diff_density_min is within expected limits. |
| DIFMN03 | 1 | To check that if _refine_diff_density_min is not within expected limits that the adjacent site is identified. |
| DIFMX01 | 2 | To check that _refine_diff_density_max is within expected limits. |
| DIFMX02 | 1 | To check that if _refine_diff_density_max is not within expected limits that the adjacent site is identified. |
| FCOEF01 | 1 | Check that the value of _refine_ls_structure_factor_coef is recognised. |
| FORMU01 | 1/2 | To check that the total sum formulae derived from the _chemical_formula_sum _chemical_formula_moiety, _atom_site_ and _atom_type_ data all match. |
| GOODF01 | 1/2 | To check that _refine_ls_goodness_of_fit_ref is within expected limits. |
| HYDTR01 | 1 | Check that the value of _refine_ls_hydrogen_treatment is recognised. |
| PLAT002 | 2 | Report number of atom sites with distance/angle restraints |
| PLAT003 | 2 | Report number of non-H atoms with Uiso or Uij restraints |
| PLAT004 | 5 | Report Dimensionality of polymer |
| PLAT005 | 5 | Check for refinement instruction file |
| PLAT006 | 5 | Check for Extinction parameter refinement |
| PLAT007 | 5 | Report on unrefined D-H atoms |
| PLAT008 | 5 | Check for refinement reflections details |
| PLAT009 | 1 | Check for potential Radiation type and standard wavelenght conflict |
| PLAT010 | 1 | Test for Reflection Data for Validation and Archival |
| PLAT011 | 1 | Test for any ATOMS found in CIF |
| PLAT012 | 1 | Check for valid _shelx_res_checksum |
| PLAT013 | 1 | Check for _shelx_hkl_checksum |
| PLAT014 | 1 | Check for _shelxl_fab_checksum |
| PLAT015 | 5 | Check for refinement reflections details (SHELXL20xy) |
| PLAT016 | 5 | Check for refinement FAB file (SHELXL20xy) |
| PLAT017 | 1 | Check the Consistency of Scattering Type |
| PLAT018 | 1 | Check _diffrn_measured_fraction_theta_max and *_full equality |
| PLAT019 | 1 | Check _diffrn_measured_fraction_theta_max/full consistency |
| PLAT020 | 3 | Check for unusually high Rint value |
| PLAT021 | 4 | Check Expected number of Reflections (Max = 1 Centro, 2 - non-centro) |
| PLAT022 | 3 | Check Expected number of Reflections (completeness) |
| PLAT023 | 3 | Check Theta-Max |
| PLAT024 | 4 | Check for required Friedel pair averaging Z<=Si (Obsolete 1/1/2011) |
| PLAT025 | 1 | Check for Hmin..Lmax |
| PLAT026 | 3 | Check for a weak data set |
| PLAT027 | 3 | Check _diffrn_reflns_theta_full |
| PLAT028 | 3 | Check the reported _diffrn_measured_fraction_theta_max |
| PLAT029 | 3 | Check the reported _diffrn_measured_fraction_theta_full |
| PLAT030 | 1 | Check _diffrn_reflns_number >= reflns_number_total |
| PLAT031 | 4 | Check need for Extinction Correction Parameter |
| PLAT032 | 4 | Check s.u. Flack Parameter |
| PLAT033 | 4 | Check Flack Parameter value |
| PLAT034 | 1 | Check for Flack parameter value specified Z>Si, non-centro |
| PLAT035 | 1 | Check for _chemical_absolute_configuration |
| PLAT036 | 1 | Check for missing Flack Parameter s.u. |
| PLAT037 | 1 | Check _diffrn_reflns_theta_full |
| PLAT038 | 1 | Check _diffrn_measured_fraction_theta_max |
| PLAT039 | 1 | Check _diffrn_measured_fraction_theta_full |
| PLAT040 | 1 | Test for H-atoms [0,1] |
| PLAT041 | 1 | Test SumFormula |
| PLAT042 | 1 | Test MoietyFormula |
| PLAT043 | 1 | Test for MolWeight |
| PLAT044 | 1 | Check Reported against calculated density |
| PLAT045 | 1 | Check Reported and Calculated Z |
| PLAT046 | 1 | Check Reported Density with calculated density from Z*MW |
| PLAT047 | 1 | Test SumFormula Given |
| PLAT048 | 1 | Test MoietyFormula Given |
| PLAT049 | 1 | Check Calculated Density .GT. 1.0 |
| PLAT050 | 1 | Test for mu given [0,1] |
| PLAT051 | 1 | Test for difference mu(cif) with mu(calc) [%] |
| PLAT052 | 1 | Test for specification absorption correction method [0,1] |
| PLAT053 | 1 | Test for specification xtal_dimension_min [0,1] |
| PLAT054 | 1 | Test for specification xtal_dimension_mid [0,1] |
| PLAT055 | 1 | Test for specification xtal_dimension_max [0,1] |
| PLAT056 | 1 | Test for specification xtal_radius [0,1] |
| PLAT057 | 3 | Test for correction for absorption needed |
| PLAT058 | 1 | Test for specification Tmax [0,1] |
| PLAT059 | 1 | Test for specification Tmin [0,1] |
| PLAT060 | 4 | RR Test |
| PLAT061 | 4 | RR' Test |
| PLAT062 | 4 | Rescale Tmin & Tmax |
| PLAT063 | 4 | Test for Crystal Size |
| PLAT064 | 1 | Test for T(max) .GE. T(min) |
| PLAT065 | 3 | Test for applicability of (semi-)empirical abs.corr. [0,1] |
| PLAT066 | 1 | Test whether Predicted and Reported Transmission Ranges are Identical |
| PLAT067 | 1 | Insure that minimum dimension less max dimension |
| PLAT068 | 1 | Test for F000 Calc/Reported difference |
| PLAT069 | 1 | Test for label without numerical part |
| PLAT070 | 1 | Test for duplicate labels |
| PLAT071 | 1 | Test for uninterpretable labels |
| PLAT072 | 2 | Test for extreme first weighting parameter value (SHELXL) |
| PLAT073 | 1 | Test for inconsistency 'constr' versus 'H-Atoms refined' |
| PLAT074 | 1 | Test for Occupancy equal 0.0 |
| PLAT075 | 1 | Test for Occupancy greater than 1.0 |
| PLAT076 | 1 | Test for Occupancy less than 1.0 for atom on special position |
| PLAT077 | 4 | Test for Non-Integral # of atoms in Unit Cell |
| PLAT078 | 1 | Test for inconsistency 'geom' versus 'no H-Atoms' |
| PLAT079 | 1 | Test for inconsistency 'mixed' versus 'no H-Atoms' |
| PLAT080 | 2 | Test maximum shift/error |
| PLAT081 | 1 | Test for maximum shift/error given |
| PLAT082 | 2 | Test for reasonable R1 |
| PLAT083 | 2 | Test for extreme second weighting parameter value (SHELXL) |
| PLAT084 | 3 | Test for reasonable wR2 |
| PLAT085 | 2 | Test for default SHELXL weighting scheme |
| PLAT086 | 2 | Test for reasonable S (Too Low) |
| PLAT087 | 2 | Test for reasonable S (Too High) |
| PLAT088 | 3 | Test for reasonable Data / parameter ratio (centro) |
| PLAT089 | 3 | Test for reasonable Data / parameter ratio (non-centro) (Zmax < 18) |
| PLAT090 | 3 | Test for reasonable Data / parameter ratio (non-centro) (ZMAX > 18) |
| PLAT091 | 1 | Test for 'No-wavelength given' |
| PLAT092 | 4 | Test for wavelength type [Cu,Ga,Mo,Ag,In Ka] |
| PLAT093 | 1 | Test for inconsistency 'mixed' versus 'no refined H positions' |
| PLAT094 | 2 | Test for maximum/minimum residual density ratio |
| PLAT095 | 1 | Test for residual density maximum given [0,1] |
| PLAT096 | 1 | Test for residual density minimum given [0,1] |
| PLAT097 | 2 | Test maximum residual density (Reported) |
| PLAT098 | 2 | Test for minimum residual density (Reported) |
| PLAT099 | 1 | Test for minimum residual density greater zero [0, 1] |
| PLAT100 | 5 | Report non-integer reported Z-value in CIF |
| PLAT101 | 2 | Test for insufficient digits for special position 1/3 & 2/3 in x-coord. |
| PLAT102 | 2 | Test for insufficient digits for special position 1/3 & 2/3 in y-coord. |
| PLAT103 | 2 | Test for insufficient digits for special position 1/3 & 2/3 in z-coord. |
| PLAT104 | 1 | Test for additional translational symmetry [0, 1] |
| PLAT107 | 2 | Test validity of inversion twinning operation |
| PLAT108 | 2 | Test validity of the twinning operation |
| PLAT109 | 2 | Test the twinning operation as alternate inversion twinning |
| PLAT110 | 2 | Test for additional translational symmetry [0, 1] |
| PLAT111 | 2 | Test for additional centre of symmetry [0, 100] |
| PLAT112 | 2 | Test for additional symmetry [0, 1] |
| PLAT113 | 2 | Report New space-group suggested by ADDSYM |
| PLAT114 | 2 | Report on ADDSYM problem |
| PLAT115 | 5 | Test for non-crystallographic centre of symmetry [0, 100] |
| PLAT116 | 2 | Report implemented (Pseudo) Lattice Translation |
| PLAT119 | 1 | Report Problem with symmetry operator syntax |
| PLAT120 | 1 | Test for consistent _symmetry_space_group_name_H-M and Symm Opp |
| PLAT121 | 1 | Test for valid _symmetry_space_group_name_H-M |
| PLAT122 | 1 | Test for ? _symmetry_space_group_name_H-M |
| PLAT123 | 1 | Test for Interpretable Space Group Symmetry |
| PLAT124 | 1 | Test for _symmetry_equiv_pos_as_xyz present |
| PLAT125 | 4 | Test for ? _symmetry_space_group_name_Hall |
| PLAT126 | 1 | Test for _symmetry_space_group_name_Hall error |
| PLAT127 | 1 | Test for _symmetry_space_group_name_Hall consistency |
| PLAT128 | 4 | Test for non-standard space_group settings |
| PLAT129 | 4 | Test for unusual non-standard Space group name |
| PLAT130 | 1 | Test for Cubic: a = b = c |
| PLAT131 | 1 | Test for Cubic: alpha = beta = gamma = 90 |
| PLAT132 | 1 | Test for Trigonal/Hexagonal : a = b |
| PLAT133 | 1 | Test for Trigonal/Hexagonal : alpha = beta = 90 |
| PLAT134 | 1 | Test for Trigonal/Hexagonal : gamma = 120 |
| PLAT135 | 1 | Test for Tetragonal: a = b |
| PLAT136 | 1 | Test for Tetragonal: alpha = beta = gamma = 90 |
| PLAT137 | 1 | Test for Orthorhombic: alpha = beta = gamma = 90 |
| PLAT138 | 1 | Test for Monoclinic more than 1 angle off 90 degrees |
| PLAT139 | 1 | Test for Rhombohedral a = b = c |
| PLAT140 | 1 | Test for Rhombohedral alpha = beta = gamma |
| PLAT141 | 4 | s.u. on a - axis small or missing |
| PLAT142 | 4 | s.u. on b - axis small or missing |
| PLAT143 | 4 | s.u. on c - axis small or missing |
| PLAT144 | 4 | s.u. on alpha small or missing |
| PLAT145 | 4 | s.u. on beta small or missing |
| PLAT146 | 4 | s.u. on gamma small or missing |
| PLAT147 | 1 | s.u. on symmetry restricted cell angle |
| PLAT148 | 3 | s.u. on a,b, or c - axis too large |
| PLAT149 | 3 | s.u. on alpha, beta or gamma too large |
| PLAT150 | 1 | Check reported unit cell Volume value |
| PLAT151 | 1 | Check for s.u. on Volume |
| PLAT152 | 1 | Check for consistency of s.u. on Volume and cell parameters |
| PLAT153 | 1 | test for equal axial s.u.'s |
| PLAT154 | 1 | test for equal cell angle s.u.'s |
| PLAT155 | 4 | Check for reduced cell aP |
| PLAT156 | 4 | Check for non-standard axial order |
| PLAT157 | 4 | Check for non-standard monoclinic beta angle less 90 Degrees. |
| PLAT158 | 4 | Check for standard reduced cell |
| PLAT159 | 1 | Check Beta-Angle value for Monoclinic c |
| PLAT161 | 4 | Missing x-coordinate s.u. |
| PLAT162 | 4 | Missing y-coordinate s.u. |
| PLAT163 | 4 | Missing z-coordinate s.u. |
| PLAT164 | 4 | Check for Refined C-H H-Atoms |
| PLAT165 | 3 | Check for R-flagged Non-H Atoms |
| PLAT166 | 4 | Check for calc flagged atoms with s.u.'s on coordinates |
| PLAT167 | 3 | Test DANG restraint value in CIF-Embedded .res file |
| PLAT168 | 4 | Check for EXYZ Record(s) in CIF-Embedded shelxl.res |
| PLAT169 | 4 | Check for AFIX 1 Record(s) in CIF-Embedded shelxl.res |
| PLAT170 | 4 | Check for sufficient data in in Atom data loop |
| PLAT171 | 4 | Check for EADP Record(s) in CIF-Embedded shelxl.res |
| PLAT172 | 4 | Check for DFIX Record(s) in CIF-Embedded shelxl.res |
| PLAT173 | 4 | Check for DANG Record(s) in CIF-Embedded shelxl.res |
| PLAT174 | 4 | Check for FLAT Record(s) in CIF-Embedded shelxl.res |
| PLAT175 | 4 | Check for SAME Record(s) in CIF-Embedded shelxl.res |
| PLAT176 | 4 | Check for SADI Record(s) in CIF-Embedded shelxl.res |
| PLAT177 | 4 | Check for DELU Record(s) in CIF-Embedded shelxl.res |
| PLAT178 | 4 | Check for SIMU Record(s) in CIF-Embedded shelxl.res |
| PLAT179 | 4 | Check for CHIV Record(s) in CIF-Embedded shelxl.res |
| PLAT180 | 4 | Check Rounding of Cell Axes and Angles |
| PLAT181 | 1 | Check for all angles exactly 90 degrees in monoclinic |
| PLAT182 | 1 | Check for at least one s.u. greater than zero in monoclinic |
| PLAT183 | 1 | Check for _cell_measured_reflns_used value reported |
| PLAT184 | 1 | Check for _cell_measured_theta_min value reported |
| PLAT185 | 1 | Check for _cell_measured_theta_max value reported |
| PLAT186 | 4 | Check for ISOR Record(s) in CIF-Embedded shelxl.res |
| PLAT187 | 4 | Check for RIGU Record(s) in CIF-Embedded shelxl.res |
| PLAT188 | 3 | Test SIMU restraint value in CIF-Embedded .res file |
| PLAT189 | 3 | Test SAME restraint value in CIF-Embedded .res file |
| PLAT190 | 3 | Test RIGU restraint value in CIF-Embedded .res file |
| PLAT191 | 3 | Test SADI restraint value in CIF-Embedded .res file |
| PLAT192 | 3 | Test DELU restraint value in CIF-Embedded .res file |
| PLAT193 | 1 | Test for consistency of cell & diffraction temperatures |
| PLAT194 | 3 | Report on non-default DEFS restraint values in CIF-Embedded .res file |
| PLAT195 | 3 | Test DFIX restraint value in CIF-Embedded .res file |
| PLAT196 | 1 | Test for Measurement temperature not equal 293K and no TEMP Record |
| PLAT197 | 1 | Test for specification of unitcell measurement temperature |
| PLAT198 | 1 | Test for specification of Datacollection temperature |
| PLAT199 | 1 | Test for SHELXL Roomtemperature Default (Cell) |
| PLAT200 | 1 | Test for SHELXL Roomtemperature Default (Datacollection) |
| PLAT201 | 2 | Test for isotropic non-H atoms in main residue(s) |
| PLAT202 | 3 | Test for isotropic non-H atoms in anion ? or solvent ? |
| PLAT203 | 2 | Test for negative non-Hydrogen U(iso) |
| PLAT210 | 3 | Test for 'all-isotropic adp(s) |
| PLAT211 | 2 | Test for NPD ADP's (1.0) in main residue(s) |
| PLAT212 | 2 | Test for NPD ADP's in anion? & solvent ? [0, 1] |
| PLAT213 | 2 | Test ratio adp max/min in main residue(s) |
| PLAT214 | 2 | Test ratio adp max/min in anion ? or solvent ? |
| PLAT215 | 3 | Test for unusual disordered atom ADP in main residue |
| PLAT216 | 3 | Test for unusual disordered atom ADP in minor residue |
| PLAT217 | 1 | Test for Incomplete UIJ data |
| PLAT218 | 3 | Test for Constrained Uij's |
| PLAT220 | 2 | Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent |
| PLAT221 | 2 | Test Ueq(max)/Ueq(Min) range for non-H atoms in solvent |
| PLAT222 | 3 | Test Uiso(max)/Uiso(Min) range for H atoms in non-solvent |
| PLAT223 | 4 | Test Ueq(max)/Ueq(Min) range for H atoms in solvent |
| PLAT224 | 1 | Test for difference in implicit and explicit U(eq) |
| PLAT230 | 2 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |
| PLAT231 | 4 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |
| PLAT232 | 2 | Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244 |
| PLAT233 | 4 | Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244 |
| PLAT234 | 4 | Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244 |
| PLAT241 | 2 | Test for unusually high U(eq) as compared with bonded neighbors |
| PLAT242 | 2 | Test for Unusually Low U(eq) as compared with bonded neighbors |
| PLAT243 | 4 | Test for unusually high solvent U(eq) as compared with bonded neighbors |
| PLAT244 | 4 | Test for unusually low solvent U(eq) as compared with bonded neighbors |
| PLAT245 | 2 | Test for unusually low H-U(eq) as compared with bonded atom |
| PLAT250 | 2 | Test for unusual anisotropic average UIJ |
| PLAT260 | 2 | Test for high average Ueq for residue |
| PLAT300 | 4 | Test for Fixed Partial Occupancy |
| PLAT301 | 3 | Test for main residue(s) disorder % |
| PLAT302 | 4 | Test for (anion/solvent) disorder % |
| PLAT303 | 2 | Test for more than 1 connection to Hydrogen Atoms |
| PLAT304 | 4 | Test for non-integer number of atoms in residue |
| PLAT305 | 2 | Test for isolated Hydrogen Atoms |
| PLAT306 | 2 | Test for isolated Oxygen Atoms |
| PLAT307 | 2 | Test for isolated Metal Atoms |
| PLAT308 | 2 | Test for single bonded Metal Atoms |
| PLAT309 | 2 | Test for single bonded Oxygen Atoms |
| PLAT310 | 2 | Test for 'too close' (symmetry related) full weight atoms |
| PLAT311 | 2 | Test for isolated Disordered Oxygen Atoms |
| PLAT312 | 2 | Test for C=O-H |
| PLAT313 | 2 | Test for O with three covalent bonds |
| PLAT314 | 2 | Test for Metal-O-H angle of H2O |
| PLAT315 | 2 | Test for single bonded Carbon atom |
| PLAT316 | 2 | Check for too many H's on C in C=N bond in main residue(s) |
| PLAT317 | 2 | Check for too many H's on C in C=N bond in Solvent/Ion (s) |
| PLAT318 | 2 | Hybridisation Problem on N in main residue(s) |
| PLAT319 | 2 | Hybridisation Problem on N in solvent/ion |
| PLAT320 | 2 | Hybridisation Problem on C in main residue(s) |
| PLAT321 | 2 | Hybridisation Problem on C in solvent/ion |
| PLAT322 | 2 | Hybridisation Problem on non-C in main residue(s) |
| PLAT323 | 2 | Hybridisation Problem on non-C in Solvent/Ion |
| PLAT324 | 2 | Check for possibly missing H on coordinating X-N-X in main residue |
| PLAT325 | 2 | Check for possibly missing H on coordinating X-N-X in solvent/anion |
| PLAT326 | 2 | Check for possibly missing H on potentially sp3 Carbon |
| PLAT327 | 2 | Check for possibly missing H on potentially sp3 Carbon |
| PLAT328 | 4 | Check for a possibly missing H on potentially sp3 Phosphorus |
| PLAT329 | 4 | Check for unclear Carbon Atom Hybridisation |
| PLAT330 | 2 | Check Average Phenyl C-C |
| PLAT331 | 2 | Check Average Phenyl C-C |
| PLAT332 | 2 | Check Phenyl C-C Range |
| PLAT333 | 2 | Check Average in Multiple Substituted Benzene Type C-C |
| PLAT334 | 2 | Check Average in Multiple Substituted Benzene Type C-C |
| PLAT335 | 2 | Check Multiple Substituted Benzene Type C-C Range |
| PLAT336 | 2 | Check Unusual Bond Distance |
| PLAT338 | 4 | Check Average Torsion Angle in cyclo-hexane ring |
| PLAT340 | 3 | Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20) |
| PLAT341 | 3 | Check Bond Precision for C-C in Structures (19 < Z(max) < 40) |
| PLAT342 | 3 | Check Bond Precision for C-C in Structures (Z(max) > 39) |
| PLAT343 | 2 | Hybridisation Problem on C in main residue(s) |
| PLAT344 | 2 | Hybridisation Problem on C in solvent/ion |
| PLAT350 | 3 | Test for short C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08 |
| PLAT351 | 3 | Test for long C - H (Angstrom Difference) XRAY: 0.96 NEUT 1.08 |
| PLAT352 | 3 | Test for short N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009 |
| PLAT353 | 3 | Test for long N - H (Angstrom Difference) XRAY: 0.87 NEUT 1.009 |
| PLAT354 | 3 | Test for short O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983 |
| PLAT355 | 3 | Test for long O - H (Angstrom Difference) XRAY: 0.82 NEUT 0.983 |
| PLAT356 | 3 | Test for short B-H distance in X-BH3 Moiety |
| PLAT357 | 3 | Test for long B-H distance in X-BH3 Moiety |
| PLAT358 | 3 | Test for short B-H distance in (X,Y,Z)-B-H Moiety |
| PLAT359 | 3 | Test for long B-H distance in (X,Y,Z)-B-H Moiety |
| PLAT360 | 2 | Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54 |
| PLAT361 | 2 | Test for long C4 - C4 (Angstrom Difference) XRAY: 1.54 |
| PLAT362 | 2 | Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52 |
| PLAT363 | 2 | Test for long C4 - C3 (Angstrom Difference) XRAY: 1.52 |
| PLAT364 | 2 | Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46 |
| PLAT365 | 2 | Test for long C4 - C2 (Angstrom Difference) XRAY: 1.46 |
| PLAT366 | 2 | Test for short C? - C? (Angstrom Difference) XRAY: 1.50 |
| PLAT367 | 2 | Test for long C? - C? (Angstrom Difference) XRAY: 1.50 |
| PLAT368 | 2 | Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34 |
| PLAT369 | 2 | Test for long C3 - C3 (Angstrom Difference) XRAY: 1.34 |
| PLAT370 | 2 | Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31 |
| PLAT371 | 2 | Test for long C3 - C2 (Angstrom Difference) XRAY: 1.31 |
| PLAT372 | 2 | Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25 |
| PLAT373 | 2 | Test for long C2 - C2 (Angstrom Difference) XRAY: 1.25 |
| PLAT374 | 2 | Test for long N - N Bond (> 1.45 Angstrom) |
| PLAT375 | 2 | Test for C-O-H with large C-O Distance |
| PLAT380 | 4 | Test for incorrectly Oriented Methyl Moiety |
| PLAT390 | 3 | Test Methyl Moiety X-C-H Bond Angle |
| PLAT391 | 3 | Test Methyl Moiety H-C-H Bond Angle |
| PLAT395 | 2 | Test general X-O-Y Angle Value |
| PLAT396 | 2 | Test Si-O-Si Angle Value |
| PLAT397 | 2 | Test B-O-B Angle Value |
| PLAT398 | 2 | Test C-O-C Angle Value |
| PLAT410 | 2 | Test for short non-bonding intra H..H contacts |
| PLAT411 | 2 | Test for short non-bonding inter H..H contacts |
| PLAT412 | 2 | Test for short non-bonding intra H..H contacts (involving XH3) |
| PLAT413 | 2 | Test for short non-bonding inter H..H contacts (involving XH3) |
| PLAT414 | 2 | Test for short non-bonding intra D-H..H-X contacts |
| PLAT415 | 2 | Test for short non-bonding inter D-H..H-X contacts |
| PLAT416 | 2 | Test for short non-bonding intra D-H..H-D contacts |
| PLAT417 | 2 | Test for short non-bonding inter D-H..H-D contacts |
| PLAT420 | 2 | Test for D-H bonds without acceptor |
| PLAT430 | 2 | Test for short non-bonding inter D...A contacts |
| PLAT431 | 2 | Test for short non-bonding inter HL...A contacts |
| PLAT432 | 2 | Test for short non-bonding inter X...Y contacts |
| PLAT433 | 4 | Test for short non-bonding minor..minor inter X...Y contacts |
| PLAT434 | 2 | Test for short non-bonding inter HL...HL contacts |
| PLAT480 | 4 | Test for too large H...A |
| PLAT481 | 4 | Test for too large D...A |
| PLAT482 | 4 | Test for too small D-H...A Angle |
| PLAT484 | 4 | Test for not rounded D-H...A Angle |
| PLAT601 | 2 | Test for (Unreported) solvent accessible voids |
| PLAT602 | 2 | Test for TOO LARGE (Unreported) solvent accessible voids |
| PLAT603 | 4 | Test for TOO LARGE Unit Cell for VOID search |
| PLAT604 | 4 | Test for TOO Many VOIDS |
| PLAT605 | 4 | Test for (Reported) solvent accessible voids |
| PLAT606 | 4 | Test for TOO LARGE (Reported) solvent accessible voids |
| PLAT607 | 4 | Test for Skipped VOID Test |
| PLAT608 | 4 | Test for too many atoms for ADDSYM test as part of CheckCIF |
| PLAT650 | 4 | Report the use of the SHELXL/SWAT Instruction |
| PLAT660 | 1 | Test for radiation type specification |
| PLAT697 | 1 | Check for BLANK records in embedded hkl file |
| PLAT698 | 1 | Check for _shelx_include_file_checksum |
| PLAT699 | 1 | Test for _exptl_crystal_description value |
| PLAT701 | 1 | Test for consistency of Bonds and Coordinates in CIF |
| PLAT702 | 1 | Test for consistency of Angles and Coordinates in CIF |
| PLAT703 | 1 | Test for consistency of Torsions and Coordinates in CIF |
| PLAT704 | 1 | Test for consistency of Contact Distances and Coordinates in CIF |
| PLAT705 | 1 | Test for consistency of H-Bond D-H distances and Coordinates in CIF |
| PLAT706 | 1 | Test for consistency of H-Bond H..A Distances and Coordinates in CIF |
| PLAT707 | 1 | Test for consistency of H-Bond D..A Distances and Coordinates in CIF |
| PLAT708 | 1 | Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF |
| PLAT710 | 4 | Test for Linear Torsions in CIF |
| PLAT711 | 1 | Test for label problems for Bonds in CIF |
| PLAT712 | 1 | Test for label problem for Angles in CIF |
| PLAT713 | 1 | Test for label problem for Torsions in CIF |
| PLAT714 | 1 | Test for label problem for Contact Distances in CIF |
| PLAT715 | 1 | Test for label problem for H-Bond D-H distances in CIF |
| PLAT716 | 1 | Test for label problem for H-Bond H..A Distances in CIF |
| PLAT717 | 1 | Test for label problem for H-Bond D..A Distances in CIF |
| PLAT718 | 1 | Test for label problem for H-Bond D-H..A Angles in CIF |
| PLAT720 | 4 | Test for Unusual Labels |
| PLAT721 | 1 | Test for consistency of Bonds and Coordinates in CIF |
| PLAT722 | 1 | Test for consistency of Angles and Coordinates in CIF |
| PLAT723 | 1 | Test for consistency of Torsions and Coordinates in CIF |
| PLAT724 | 2 | Test for consistency of Contact Distances and Coordinates in CIF |
| PLAT725 | 2 | Test for consistency of H-Bond D-H distances and Coordinates in CIF |
| PLAT726 | 2 | Test for consistency of H-Bond H..A Distances and Coordinates in CIF |
| PLAT727 | 1 | Test for consistency of H-Bond D..A Distances and Coordinates in CIF |
| PLAT728 | 1 | Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF |
| PLAT731 | 1 | Test for consistency of Bond s.u.'s and Coordinate s.u.'s in CIF |
| PLAT732 | 1 | Test for consistency of Angles and Coordinates in CIF s.u.'s |
| PLAT733 | 1 | Test for consistency of Torsions and Coordinates in CIF s.u's |
| PLAT734 | 1 | Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF |
| PLAT735 | 1 | Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF |
| PLAT736 | 1 | Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF |
| PLAT737 | 1 | Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF |
| PLAT738 | 1 | Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u. |
| PLAT741 | 1 | Test for missing Bond s.u. in CIF |
| PLAT742 | 1 | Test for missing Angle s.u. in CIF |
| PLAT743 | 1 | Test for missing Torsion s.u. in CIF |
| PLAT744 | 1 | Test for missing Contact Distance s.u. in CIF |
| PLAT745 | 1 | Test for missing H-Bond D-H distance s.u. in CIF |
| PLAT746 | 1 | Test for missing H-Bond H..A Distance s.u. in CIF |
| PLAT747 | 1 | Test for missing H-Bond D..A Distance s.u. in CIF |
| PLAT748 | 1 | Test for missing H-Bond D-H..A Angle s.u. in CIF |
| PLAT751 | 4 | Test for senseless Bond s.u. in CIF |
| PLAT752 | 4 | Test for senseless Angle s.u. in CIF |
| PLAT753 | 4 | Test for senseless Torsion s.u. in CIF |
| PLAT754 | 4 | Test for senseless Contact Distance s.u. in CIF |
| PLAT755 | 4 | Test for senseless H-Bond D-H distance s.u. in CIF |
| PLAT756 | 4 | Test for senseless H-Bond H..A Distance s.u. in CIF |
| PLAT757 | 4 | Test for senseless H-Bond D..A Distance s.u. in CIF |
| PLAT758 | 4 | Test for Senseless H-Bond D-H..A Angle s.u. in CIF |
| PLAT760 | 1 | Test for the presence of at least one torsion angle in the CIF |
| PLAT761 | 1 | Test for the presence of at least one X-H in the CIF |
| PLAT762 | 1 | Test for at least one X-Y-H or H-Y-H entry in the CIF |
| PLAT763 | 1 | Test for missing bonds in CIF |
| PLAT764 | 4 | Test for overcomplete bonds in CIF |
| PLAT766 | 4 | TEST for ERRONEOUS LIST 8 INSTRUCTION IN EMBEDDED .INSTRUCTION |
| PLAT767 | 4 | TEST for ERRONEOUS LIST 6 INSTRUCTION IN EMBEDDED .INSTRUCTION |
| PLAT768 | 4 | TEST for INS embedded explicit scattering factor values |
| PLAT769 | 4 | TEST for CIF embedded explicit scatterong factor values |
| PLAT770 | 2 | Test for suspect C-H bonds in CIF (Not caught otherwise) |
| PLAT771 | 2 | Test for suspect N-H bonds in CIF (Not caught otherwise) |
| PLAT772 | 2 | Test for suspect O-H bonds in CIF (Not caught otherwise) |
| PLAT773 | 2 | Test for suspect C-C bonds in CIF (Not caught otherwise) |
| PLAT774 | 1 | Test for too large / erroneous bond distance |
| PLAT775 | 1 | Test for too large / erroneous Contact distance |
| PLAT776 | 1 | Test for too large / erroneous H-Bond D-H distance |
| PLAT777 | 2 | Check for N..H..X+ bonds in CIF |
| PLAT778 | 2 | Check for O..H..X+ bonds in CIF |
| PLAT779 | 4 | Test for suspect Angle in CIF (Not caught otherwise) |
| PLAT780 | 1 | Test whether coordinates form a connected set |
| PLAT781 | 1 | Test for Flack x value for Centrosymmetric space-group |
| PLAT782 | 2 | Test for Unusual C-NO2 an C-CO2 moiety Bond geometry |
| PLAT787 | 4 | Test for El1 in SumFormula |
| PLAT788 | 4 | Test for El1 in MoietyFormula |
| PLAT789 | 4 | Report the number of atoms with negative _atom_site_disorder_group # |
| PLAT790 | 4 | Test Whether C.G. Residue in Unitcell Box |
| PLAT791 | 4 | Check the absolute configuration of chiral atom in Sohnke spgr |
| PLAT792 | 1 | Check the absolute configuration of chiral atom in a polar non-Sohnke spgr |
| PLAT793 | 4 | Check the absolute configuration of chiral atom in a centrosymmetric SpGr |
| PLAT794 | 5 | Report the calculated 'Valence Bond' valency for metals |
| PLAT795 | 4 | Test for C-atom Labels Ordered |
| PLAT796 | 4 | Test for O-atom Labels Ordered |
| PLAT797 | 4 | Test for N-atom Labels Ordered |
| PLAT798 | 4 | Test for Alphanumeric Label on coordinate record |
| PLAT799 | 4 | Test for Alphanumeric Label on displacement par. record |
| PLAT800 | 4 | Test for out-of-order symmetry data |
| PLAT801 | 4 | Test for missing, incomplete or out-of-order Cell data |
| PLAT802 | 4 | Test for Input lines longer than 80 Characters |
| PLAT803 | 1 | Test for Loop problem in CIF-Read |
| PLAT804 | 5 | Test for ARU-Pack Problem(s) in PLATON |
| PLAT805 | 1 | Test for insufficient 'coordinate data' |
| PLAT806 | 4 | Test for insufficient 'UIJ data' |
| PLAT807 | 5 | Test for Maximum number of ATOMS Exceeded Problem |
| PLAT808 | 5 | Test for Parseable SHELXL style Weighting scheme |
| PLAT809 | 1 | Test the SHELXL style Weighting scheme |
| PLAT810 | 5 | Test for Out-of-Memory Problem |
| PLAT811 | 5 | Test for No ADDSYM Analysis |
| PLAT812 | 5 | Test for ALIAS OVERFLOW |
| PLAT813 | 1 | Test for insufficient data on HKLF record in CIF |
| PLAT814 | 5 | Test for (In)Commensurate Structure CIF |
| PLAT815 | 5 | Test for number of population parameter overflow |
| PLAT820 | 5 | Report Read Problem in PLATON/PLA230 |
| PLAT850 | 4 | Test for BASF/TWIN Problem in SHELXL |
| PLAT860 | 3 | Test for restraints used in refinement |
| PLAT868 | 4 | Report the Suppression of Olex2/_smtbx_masks use Related ALERTS |
| PLAT869 | 4 | Report the Suppression of SQUEEZE use Related ALERTS |
| PLAT870 | 4 | Report the Suppression of some Twinning Related ALERTS |
| PLAT871 | 4 | Report the Suppression of some Laue technique related ALERTS |
| PLAT872 | 4 | Report the Suppression of anharmonic refinement Related ALERTS |
| PLAT880 | 1 | Report missing datum for _diffrn_reflns_number |
| PLAT881 | 1 | Report missing datum for _diffrn_reflns_av_R_equivalents |
| PLAT882 | 1 | Report missing datum for __diffrn_reflns_av_unetI/netI |
| PLAT883 | 1 | Report missing datum for _atom_sites_solution_primary |
| PLAT898 | 4 | Check for duplicate H-M space group symbol |
| PLAT899 | 4 | Report the Use of an older SHELXL version |
| PLAT900 | 1 | Test for 'No-matching reflection file' |
| PLAT901 | 1 | Test for CIF & FCF CELL Not Matching |
| PLAT902 | 1 | Test for non-zero number of recognised reflections in FCF |
| PLAT903 | 1 | Test for Fobs=Fcalc in FCF |
| PLAT904 | 1 | Test for NREF .GT. NPAR in the CIF |
| PLAT905 | 3 | Report Negative K values in the Analysis of Variance |
| PLAT906 | 3 | Report Large K values in the Analysis of Variance |
| PLAT907 | 2 | Check whether the structure needs to be inverted |
| PLAT908 | 2 | Report on Max Observed data in any Resolution Shell |
| PLAT909 | 3 | Report of Observed data at Theta Cutoff |
| PLAT910 | 3 | Test for number of missing reflections below Theta(Min) |
| PLAT911 | 3 | Test for missing reflections between Theta(Min)and sinth/lambda=0.6 |
| PLAT912 | 4 | Test for missing reflections above Sin(TH)/Lambda = 0.6 |
| PLAT913 | 3 | Test for missing strong reflections |
| PLAT914 | 3 | Test for absence of Bijvoet Pairs in non-centro structure |
| PLAT915 | 3 | Test for low Friedel Pair Coverage in non-centro structure |
| PLAT916 | 2 | Test for differing Flack x and Hooft y Parameter values |
| PLAT917 | 2 | Test/Report whether FCF is based on a BASF/TWIN refinement |
| PLAT918 | 3 | Test for reflections with I(obs) << I(calc) |
| PLAT919 | 3 | Test for reflections effected by the beamstop |
| PLAT920 | 1 | Test for TH(Max) Consistency between CIF & FCF |
| PLAT921 | 1 | Test for R1 Consistency between CIF & FCF(Reported) |
| PLAT922 | 1 | Test for wR2 Consistency between CIF & FCF(Reported) |
| PLAT923 | 1 | Test for S Consistency between CIF & FCF(Reported) |
| PLAT924 | 1 | Test for Consistency of the Reported & Calculated Rho(min) |
| PLAT925 | 1 | Test for Consistency of the Reported & Calculated Rho(max) |
| PLAT926 | 1 | Test for R1 Consistency between CIF & FCF(Calculated) |
| PLAT927 | 1 | Test for wR2 Consistency between CIF & FCF(Calculated) |
| PLAT928 | 1 | Test for S Consistency between CIF & FCF(Calculated) |
| PLAT929 | 5 | Test for interpretable weight parameters for R1,wR2 & S Comparison |
| PLAT930 | 2 | Test for Missed Twinning from FCF data |
| PLAT931 | 5 | Test for Missed Twinning from FCF/CIF data |
| PLAT933 | 2 | Report number of OMIT records in embedded .res |
| PLAT934 | 3 | Report number of outliers in the FCF file |
| PLAT935 | 2 | Pseudo Extinction Parameter Test |
| PLAT936 | 2 | Test for DAMP instruction in embedded .res |
| PLAT937 | 4 | Report Exponential Term in SHELXL weight expression |
| PLAT939 | 3 | Test for high not weight optimized S value |
| PLAT940 | 3 | Test for wR2 refinement with all data |
| PLAT941 | 3 | Test fit Low Measured hkl Multiplicity |
| PLAT949 | 5 | Test for Poisson type Intensity Sigma Distribution |
| PLAT950 | 5 | Test for Reported and Calculated Hmax Difference (From CIF Data) |
| PLAT951 | 5 | Test for Reported and Calculated Kmax Difference (From CIF Data) |
| PLAT952 | 5 | Test for Reported and Calculated Lmax Difference (From CIF Data) |
| PLAT953 | 1 | Test for Reported (in CIF) and Actual Hmax Difference in the FCF File |
| PLAT954 | 1 | Test for Reported (in CIF) and Actual Kmax Difference in the FCF File |
| PLAT955 | 1 | Test for Reported (in CIF) and Actual Lmax Difference in the FCF file |
| PLAT956 | 1 | Test for Calculated (Theta-max) and Actual Hmax Difference in the FCF File |
| PLAT957 | 1 | Test for Calculated (Theta-max) and Actual Kmax Difference in the FCF File |
| PLAT958 | 1 | Test for Calculated (Theta-max) and Actual Lmax Difference in the FCF file |
| PLAT960 | 3 | Test for reflections with I < - 2 sigma |
| PLAT961 | 5 | Test for absence of negative observed intensities |
| PLAT962 | 5 | Test for Input Reflections with Sig(I) = 0.0 |
| PLAT963 | 2 | Test for both weighting parameter values zero (SHELXL) |
| PLAT964 | 2 | Test for consistency of SHELXL weight parameters in CIF & embedded RES |
| PLAT965 | 2 | Test whether the SHELXL weight optimisation has converged |
| PLAT966 | 5 | Test/Report omit threshold criterium value |
| PLAT967 | 5 | Report theta cutoff (OMIT) record in embedded .res |
| PLAT970 | 5 | Test/Report Electron Diffraction |
| PLAT971 | 2 | Test for large positive calculated residual density |
| PLAT972 | 2 | Test for large negative calculated residual density |
| PLAT973 | 2 | Test for large positive density on metal atom |
| PLAT974 | 2 | Test for large negative density close to metal atom |
| PLAT975 | 2 | Test for positive density near N or O |
| PLAT976 | 2 | Test for negative density near N or O |
| PLAT977 | 2 | Test for negative density on H-atom positions |
| PLAT978 | 2 | Report number of cases with positive density on C-C bonds |
| PLAT979 | 1 | Report the use of NoSpherA2 scattering factors |
| PLAT980 | 1 | Test for non-zero number of anomalous scattering factors |
| PLAT981 | 1 | Test for non-zero f" anomalous scattering factor values |
| PLAT982 | 1 | Test the anomalous scattering factor f' values against IT |
| PLAT983 | 1 | Test the anomalous scattering factor f" values against IT |
| PLAT984 | 1 | Test the anomalous scattering factor f' values against B&C |
| PLAT985 | 1 | Test the anomalous scattering factor f" values against B&C |
| PLAT986 | 1 | Test for non-zero f' anomalous scattering factor values |
| PLAT987 | 1 | Test for the need of a TWIN/BASF refinement |
| PLAT988 | 1 | Report the use of supplied f' for missing internaly calculated value |
| PLAT989 | 1 | Report the use of supplied f'' for missing internaly calculated value |
| PLAT990 | 1 | Report Deprecated .res file based SQUEEZE job |
| PLAT991 | 5 | Report on generated hkl data |
| PLAT992 | 5 | Report difference between reported and actual _reflns_number_gt values |
| PLAT993 | 1 | Report Missing .bodd Include File |
| PLAT994 | 1 | Report Missing SHELXL/MERG instruction |
| PLAT995 | 1 | Report Problem with recreating FCF with SHELXL |
| PLAT996 | 1 | Test validity of SHELXL Style LIST 4 Fo/Fc FCF File |
| PLAT997 | 1 | Test for Acceptable CIF/FCF file Combination for SHELXL |
| PLAT998 | 1 | Test for LIST3 |
| PLAT999 | 1 | Test for LIST6 |
| RADNT01 | 1 | Check that the radiation type is recognised |
| RADNW01 | 1 | To check that the _diffrn_radiation_wavelength matches the _diffrn_radiation_type |
| REFLE01 | 3 | To check that _reflns_threshold_expression contains a multiplier which is below the limit |
| REFLG01 | 1 | To check that _reflns_number_gt less than or equal to the _diffrn_reflns_number |
| REFLL01 | 1 | To check that _diffrn_reflns_limit_ values are in the correct order |
| REFLT01 | 1 | To check that _reflns_number_total is less than or equal to the _diffrn_reflns_number |
| REFLT02 | 1 | To check that _reflns_number_total is greater than or equal to the _reflns_number_gt |
| REFLT03 | 1/3/4 | To check that _reflns_number_total is close to that expected for the cell volume, symmetry and theta max |
| REFNR01 | 3 | To check that the ratio of _refine_ls_number_reflns and _refine_ls_number_parameters is acceptable |
| RFACG01 | 3 | To check that _refine_ls_R_factor_gt is within expected limits |
| RFACR01 | 3 | To check that _refine_ls_wR_factor_ref is within expected limits |
| RINTA01 | 3 | To check that _diffrn_reflns_av_R_equivalents is within expected limits |
| SHFSU01 | 2 | To check that _refine_ls_shift/su_max is within expected limits |
| STRDE01 | 1 | To check that _refine_ls_abs_structure_details is present if necessary |
| STRVA01 | 2/4 | To check that _refine_ls_abs_structure_flack is within expected limits |
| STRVA02 | 2/3/4 | To check that _refine_ls_abs_structure_rogers is within expected limits |
| SYMMG01 | 1 | To check that the _symmetry_space_group_name_H-M value is recognised as a legitimate symmetry symbol |
| SYMMG02 | 1 | To check that the _symmetry_space_group_name_H-M given is consistent with the _symmetry_equiv_pos_as_xyz if given |
| SYMMS01 | 1 | To check that the _symmetry_cell_setting matches one of the keywords |
| SYMMS02 | 1 | To check that the _symmetry_cell_setting is consistent with the _cell_length_ and _cell_angle_ values |
| SYMOP01 | 1 | To check that the symmetry operators are in the correct format |
| THETM01 | 3 | To check that _diffrn_reflns_theta_max is greater than expected limits |
| WEIGH01 | 1 | Check that the value of _refine_ls_weighting_scheme is recognised |
details of checkCIF/PLATON tests
This page provides a full listing of the tests that are carried
out when you submit your CIF to the IUCr checkCIF/PLATON service.
There is also a
prefilter
which checks for the data
necessary to carry out the validation tests.
The tests check whether the data in a CIF are internally consistent and
also whether the data meet defined standards. They have been designed
by crystallographers who have a particular knowledge and understanding
of current practices. The checking programs are constantly updated. Details
of how to use checkCIF/PLATON reports are given elsewhere.
Browse tests
