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

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 _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 weak data
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 less 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
PLAT193 1 Test for consistency of cell & diffraction temperatures
PLAT194 1 Check for missing _cell_measurement_reflns_used datum
PLAT195 1 Check for missing _cell_measurement_theta_max datum
PLAT196 1 Check for missing _cell_measurement_theta_min datum
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
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 X-O-Y Angle
PLAT396 2 Test Si-O-Si Angle
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
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
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
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
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
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


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