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 |
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 identical |
PLAT019 | 1 | Check _diffrn_measured_fraction_theta_max/full consistency |
PLAT020 | 3 | Check Rint |
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 with 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 |
PLAT070 | 1 | Test for duplicate labels |
PLAT071 | 1 | Test for uninterpretable labels |
PLAT072 | 2 | Test for extreme first weighting parameter (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 |
PLAT082 | 2 | Test for reasonable R1 |
PLAT083 | 2 | Test for extreme second weighting parameter (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] |
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] |
PLAT104 | 1 | Test for additional translational symmetry [0, 1] |
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] |
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 Volume |
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 |
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 |
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 |
PLAT193 | 1 | Test for consistency of cell & diffraction temperatures |
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 |
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 |
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 | |
PLAT328 | 4 | Check for a possibly missing H on potentially sp3 Phosphorus |
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 |
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 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 |
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 |
PLAT650 | 4 | Report the use of the SHELXL/SWAP Instruction |
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 |
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 |
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 |
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 |
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 'chiral' spgr |
PLAT792 | 1 | Check the absolute configuration of chiral atom in 'non-chiral' spgr |
PLAT793 | 4 | Check the absolute configuration of chiral atom in centrosymmetric spgr |
PLAT794 | 5 | Report the calculated 'Valence Bond' valency for metals |
PLAT798 | 4 | Test for Alphanumeric Label on coordinate record |
PLAT799 | 4 | Test for Alphanumeric Label on displacement par. record |
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 fot (In)Commensurate Structure CIF |
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 |
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 |
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 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 |
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 |
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(Fo^2) = 0 |
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 |
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 |
PLAT994 | 1 | Report Missing SHELXL/MERG instruction |
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