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.

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.

Search for a test

Test name:



Browse tests

Test nameTypePurpose
ABSMU011 Check that mu is consistent with the cell contents.
ABSTM011 Check that T_min is less than T_max.
ABSTM023 Check that T_min and T_max are appropriate to the crystal size and mu.
ABSTY011 Check that _exptl_absorpt_correction_type is a recognised keyword.
ABSTY021 Check that _exptl_absorpt_correction_type contains some reference text.
ABSTY031 Check that _exptl_absorpt_correction_type is appropriate.
CELLK011 Check that temperature is in Kelvin.
CELLT011 Check that theta_min is less than theta_max.
CELLV011 Check that the _cell_volume matches _cell_length_ and _cell_angle_ values.
CELLV021 check that the _cell_volume su matches _cell_length_ and _cell_angle_ su values.
CELLZ011 Check consistency between formula, Z, atom list and symmetry.
CHEMS011 Check that the _chemical_formula_sum is properly constructed.
CHEMS021 Check that the stated category is consistent with the formula of the compound.
CHEMW011 Check consistency between _chemical_formula_weight and _chemical_formula_sum .
CHEMW032 Check consistency between weight, Z, symmetry and atom list.
CRYSC011 Check that colour of crystal is consistent with expected colour code combinations.
CRYSR011 Check that the radius of the crystal is given for a spherical or cylindrical crystal.
CRYSS011 Check consistency of crystal dimensions.
CRYSS023 Check that the values of _exptl_crystal_size_* are not larger than expected.
DENSD011 Check consistency of density, cell volume and weight.
DENSX011 Check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn.
DIFMN011 Check that _refine_diff_density_min is less than _refine_diff_density_max.
DIFMN022 Check that _refine_diff_density_min is within expected limits.
DIFMN031 Check for adjacent site information if _refine_diff_density_min is outside expected limits.
DIFMX012 Check that _refine_diff_density_max is within expected limits.
DIFMX021 Check for adjacent site information if _refine_diff_density_max is outside expected limits.
FCOEF011 Check that the value of _refine_ls_structure_factor_coef is recognised.
FORMU011/2 Check consistency between formulae and atom site data.
GOODF011/2 To check that _refine_ls_goodness_of_fit_ref is within expected limits.
HYDTR011 Check that the value of _refine_ls_hydrogen_treatment is recognised.
PLAT0203 Check R(int)
PLAT0211 Check Expected number of Reflections (Max = 1 Centro, 2 - non-centro)
PLAT0223 Check Expected number of Reflections
PLAT0233 Check Theta-Max
PLAT0244 Check for required Friedel pair averaging Z<=Si
PLAT0251 Check for Hmin..Lmax
PLAT0263 Check for weak data
PLAT0273 Check _diffrn_reflns_theta_full
PLAT0283 Check _diffrn_measured_fraction_theta_max
PLAT0293 Check _diffrn_measured_fraction_theta_full
PLAT0301 Check _diffrn_reflns_number > reflns_number_total
PLAT0314 Check need for Extinction Correction Parameter
PLAT0324 Check su Flack Parameter
PLAT0332 Check Flack Parameter value
PLAT0341 Check for Flack parameter value specified Z>Si, non-centro
PLAT0351 Check for _chemical_absolute_configuration
PLAT0361 Check for missing Flack Parameter su
PLAT0371 Check _diffrn_reflns_theta_full
PLAT0381 Check _diffrn_measured_fraction_theta_max
PLAT0391 Check _diffrn_measured_fraction_theta_full
PLAT0401 Test for H-atoms [0,1]
PLAT0411 Test SumFormula
PLAT0421 Test MoietyFormula
PLAT0431 Test for MolWeight
PLAT0441 Check Reported with calculated density
PLAT0451 Check Reported and Calculated Z
PLAT0461 Check Reported Density with calculated density from Z*MW
PLAT0471 Test SumFormula Given
PLAT0481 Test MoietyFormula Given
PLAT0491 Check Calculated Density .GT. 1.0
PLAT0501 Test for mu given [0,1]
PLAT0511 Test for difference mu(cif) with mu(calc) [%]
PLAT0521 Test for specification absorption correction method [0,1]
PLAT0531 Test for specification xtal_dimension_min [0,1]
PLAT0541 Test for specification xtal_dimension_mid [0,1]
PLAT0551 Test for specification xtal_dimension_max [0,1]
PLAT0561 Test for specification xtal_radius [0,1]
PLAT0573 Test for correction for absorption needed
PLAT0581 Test for specification Tmax [0,1]
PLAT0591 Test for specification Tmin [0,1]
PLAT0603 RR Test
PLAT0613 RR' Test
PLAT0624 Rescale Tmin & Tmax
PLAT0633 Test for Crystal Size
PLAT0641 Test for T(max) .GE. T(min)
PLAT0653 Test for applicability of (semi-)empirical abs.corr. [0,1]
PLAT0661 Test whether Predicted and Reported Transmission Ranges are Identical
PLAT0671 Insure that minimum dimension less max dimension
PLAT0681 Test for F000 Calc/Reported difference
PLAT0701 Test for duplicate labels
PLAT0711 Test for uninterpretable labels
PLAT0741 Test for Occupancy equal 0.0
PLAT0751 Test for Occupancy greater than 1.0
PLAT0761 Test for Occupancy less than 1.0 for atom on special position
PLAT0802 Test maximum shift/error
PLAT0811 Test for maximum shift/error given
PLAT0822 Test for reasonable R1
PLAT0842 Test for reasonable wR2
PLAT0862 Test for reasonable S (Too Low)
PLAT0872 Test for reasonable S (Too High)
PLAT0883 Test for reasonable Data / parameter ratio (centro)
PLAT0893 Test for reasonable Data / parameter ratio (non-centro) (Zmax < 18)
PLAT0903 Test for reasonable Data / parameter ratio (non-centro) (Zmax > 18)
PLAT0911 Test for 'No-wavelength given'
PLAT0924 Test for wavelength type [Cu,Mo,Ag] [0,1]
PLAT0942 Test for maximum/minimum residual density ratio
PLAT0951 Test for residual density maximum given [0,1]
PLAT0961 Test for residual density minimum given [0,1]
PLAT0972 Test maximum residual density
PLAT0982 Test for minimum residual density
PLAT0991 Test for minimum residual density less zero [0, 1]
PLAT1102 Test for additional translational symmetry [0, 1]
PLAT1112 Test for additional centre of symmetry [0, 100]
PLAT1122 Test for additional symmetry [0, 1]
PLAT1132 Report New spacegroup suggested by ADDSYM
PLAT1201 Test for consistent _symmetry_space_group_name_H-M and Symm Opp
PLAT1211 Test for valid _symmetry_space_group_name_H-M
PLAT1221 Test for ? _symmetry_space_group_name_H-M
PLAT1231 Test for Interpretable SpaceGroup Symmetry
PLAT1241 Test for _symmetry_equiv_pos_as_xyz present
PLAT1254 Test for ? _symmetry_space_group_name_Hall
PLAT1261 Test for _symmetry_space_group_name_Hall error
PLAT1271 Test for _symmetry_space_group_name_Hall consistency
PLAT1284 Test for non-standard monoclinic spacegroup setting
PLAT1294 Test for unusual non-standard Spacegroup name
PLAT1301 Test for Cubic: a = b = c
PLAT1311 Test for Cubic: alpha = beta = gamma = 90
PLAT1321 Test for Trigonal/Hexagonal : a = b
PLAT1331 Test for Trigonal/Hexagonal : alpha = beta = 90
PLAT1341 Test for Trigonal/Hexagonal : gamma = 120
PLAT1351 Test for Tetragonal: a = b
PLAT1361 Test for Tetragonal: alpha = beta = gamma = 90
PLAT1371 Test for Orthorhombic: alpha = beta = gamma = 90
PLAT1381 Test for Monoclinic more than 1 angle off 90 degrees
PLAT1391 Test for Rhombohedral a = b = c
PLAT1401 Test for Rhombohedral alpha = beta = gamma
PLAT1414 su on a - axis small or missing
PLAT1424 su on b - axis small or missing
PLAT1434 su on c - axis small or missing
PLAT1444 su on alpha small or missing
PLAT1454 su on beta small or missing
PLAT1464 su on gamma small or missing
PLAT1471 su on symmetry restricted cell angle
PLAT1481 su on a,b, or c - axis too large
PLAT1491 su on alpha, beta or gamma too large
PLAT1501 Check Volume
PLAT1511 Check for s.u. on Volume
PLAT1521 Check for consistency of su on Volume and cell paprameters
PLAT1531 Test for equal axial su's
PLAT1541 Test for equal cell angle su's
PLAT1554 Check for reduced cell aP
PLAT1564 Check for non-standard axial order
PLAT1574 Check for non-standard monoclinic beta angle less 90 Degrees.
PLAT1614 Missing x-coordinate su
PLAT1624 Missing y-coordinate su
PLAT1634 Missing z-coordinate su
PLAT1644 Check for Refined C-H H-Atoms
PLAT1653 Check for R-flagged Non-H Atoms
PLAT1664 Check for calc flagged atoms with s.u.s on coordinates
PLAT1804 Check Rounding of Cell Axes and Angles
PLAT2012 Test for isotropic non-H atoms in main residue(s)
PLAT2023 Test for isotropic non-H atoms in anion ? or solvent ?
PLAT2103 Test for 'all-isotropic adp(s)
PLAT2112 Test for NPD ADP's (1.0) in main residue(s)
PLAT2122 Test for NPD ADP's in anion? & solvent ? [0, 1]
PLAT2132 Test ratio adp max/min in main residue(s)
PLAT2142 Test ratio adp max/min in anion ? or solvent ?
PLAT2153 Test for unusual disordered atom adp in main residue
PLAT2163 Test for unusual disordered atom adp in minor residue
PLAT2202 Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent
PLAT2214 Test Ueq(max)/Ueq(Min) range for non-H atoms in solvent
PLAT2223 Test Ueq(max)/Ueq(Min) range for H atoms in non-solvent
PLAT2234 Test Ueq(max)/Ueq(Min) range for H atoms in solvent
PLAT2302 Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
PLAT2314 Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
PLAT2322 Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
PLAT2334 Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
PLAT2412 Test for unusually high U(eq) as compared with bonded neighbors
PLAT2422 Test for unusually low U(eq) as compared with bonded neighbors
PLAT2434 Test for unusually high solvent U(eq) as compared with bonded neighbors
PLAT2444 Test for unusually low solvent U(eq) as compared with bonded neighbors
PLAT3013 Test for main residue(s) disorder %
PLAT3024 Test for (anion/solvent) disorder %
PLAT3052 Test for isolated Hydrogen Atoms
PLAT3062 Test for isolated Oxygen Atoms
PLAT3072 Test for isolated Metal Atoms
PLAT3082 Test for single bonded Metal Atoms
PLAT3092 Test for single bonded Oxygen Atoms
PLAT3102 Test for 'too close' (symmetry related) full weight atoms
PLAT3112 Test for isolated Disordered Oxygen Atoms
PLAT3122 Test for C=O-H
PLAT3202 Hybridisation Problem on C in main residue(s)
PLAT3212 Hybridisation Problem on C in solvent/ion
PLAT3222 Hybridisation Problem on non-C in main residue(s)
PLAT3232 Hybridisation Problem on non-C in Solvent/Ion
PLAT3242 Check for possibly missing H on coordinating X-N-X in main residue
PLAT3252 Check for possibly missing H on coordinating X-N-X in solvent/anion
PLAT3262 Check for possibly missing H on potentially sp3 Carbon
PLAT3272
PLAT3302 Check Average Phenyl C-C
PLAT3312 Check Average Phenyl C-C
PLAT3322 Check Phenyl C-C Range
PLAT3403 Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20)
PLAT3413 Check Bond Precision for C-C in Structures (19 < Z(max) < 40)
PLAT3423 Check Bond Precision for C-C in Structures (Z(max) > 39)
PLAT3503 Test for short C - H (Angstrom Difference) XRAY: 0.96
PLAT3513 Test for long C - H (Angstrom Difference) XRAY: 0.96
PLAT3523 Test for short N - H (Angstrom Difference) XRAY: 0.87
PLAT3533 Test for long N - H (Angstrom Difference) XRAY: 0.87
PLAT3543 Test for short O - H (Angstrom Difference) XRAY: 0.82
PLAT3553 Test for long O - H (Angstrom Difference) XRAY: 0.82
PLAT3602 Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54
PLAT3612 Test for long C4 - C4 (Angstrom Difference) XRAY: 1.54
PLAT3622 Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52
PLAT3632 Test for long C4 - C3 (Angstrom Difference) XRAY: 1.52
PLAT3642 Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46
PLAT3652 Test for long C4 - C2 (Angstrom Difference) XRAY: 1.46
PLAT3662 Test for short C? - C? (Angstrom Difference) XRAY: 1.50
PLAT3672 Test for long C? - C? (Angstrom Difference) XRAY: 1.50
PLAT3682 Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34
PLAT3692 Test for long C3 - C3 (Angstrom Difference) XRAY: 1.34
PLAT3702 Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31
PLAT3712 Test for long C3 - C2 (Angstrom Difference) XRAY: 1.31
PLAT3722 Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25
PLAT3732 Test for long C2 - C2 (Angstrom Difference) XRAY: 1.25
PLAT3804 Test for incorrectly Oriented Methyl Moiety
PLAT3903 Test Methyl Moiety X-C-H Bond Angle
PLAT3913 Test Methyl Moiety H-C-H Bond Angle
PLAT4102 Test for short non-bonding intra H..H contacts
PLAT4112 Test for short non-bonding inter H..H contacts
PLAT4122 Test for short non-bonding intra H..H contacts (involving XH3)
PLAT4132 Test for short non-bonding inter H..H contacts (involving XH3)
PLAT4142 Test for short non-bonding intra D-H..H-X contacts
PLAT4152 Test for short non-bonding inter D-H..H-X contacts
PLAT4162 Test for short non-bonding intra D-H..H-D contacts
PLAT4172 Test for short non-bonding inter D-H..H-D contacts
PLAT4202 Test for D-H without acceptor
PLAT4302 Test for short non-bonding inter D...A contacts
PLAT4312 Test for short non-bonding inter HL...A contacts
PLAT4322 Test for short non-bonding inter X...Y contacts
PLAT4334 Test for short non-bonding minor..minor inter X...Y contacts
PLAT6012 Test for solvent accessible voids
PLAT6024 Test for TOO LARGE solvent accessible voids
PLAT6034 Test for TOO LARGE Unit Cell for VOID search
PLAT6044 Test for TOO Many VOIDS
PLAT7011 Test for consistency of Bonds and Coordinates in CIF
PLAT7021 Test for consistency of Angles and Coordinates in CIF
PLAT7031 Test for consistency of Torsions and Coordinates in CIF
PLAT7041 Test for consistency of Contact Distances and Coordinates in CIF
PLAT7051 Test for consistency of H-Bond D-H distances and Coordinates in CIF
PLAT7061 Test for consistency of H-Bond H..A Distances and Coordinates in CIF
PLAT7071 Test for consistency of H-Bond D..A Distances and Coordinates in CIF
PLAT7081 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
PLAT7104 Test for Linear Torsions in CIF
PLAT7111 Test for label problems for Bonds in CIF
PLAT7121 Test for label problem for Angles in CIF
PLAT7131 Test for label problem for Torsions in CIF
PLAT7141 Test for label problem for Contact Distances in CIF
PLAT7151 Test for label problem for H-Bond D-H distances in CIF
PLAT7161 Test for label problem for H-Bond H..A Distances in CIF
PLAT7171 Test for label problem for H-Bond D..A Distances in CIF
PLAT7181 Test for label problem for H-Bond D-H..A Angles in CIF
PLAT7204 Test for Unusual Labels
PLAT7211 Test for consistency of Bonds and Coordinates in CIF
PLAT7221 Test for consistency of Angles and Coordinates in CIF
PLAT7231 Test for consistency of Torsions and Coordinates in CIF
PLAT7241 Test for consistency of Contact Distances and Coordinates in CIF
PLAT7251 Test for consistency of H-Bond D-H distances and Coordinates in CIF
PLAT7261 Test for consistency of H-Bond H..A Distances and Coordinates in CIF
PLAT7271 Test for consistency of H-Bond D..A Distances and Coordinates in CIF
PLAT7281 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
PLAT7311 Test for consistency of Bond su's and Coordinate su's in CIF
PLAT7321 Test for consistency of Angles and Coordinates in CIF s.u.'s
PLAT7331 Test for consistency of Torsions and Coordinates in CIF s.u's
PLAT7341 Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF
PLAT7351 Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF
PLAT7361 Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF
PLAT7371 Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF
PLAT7381 Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u.
PLAT7411 Test for missing Bond su in CIF
PLAT7421 Test for missing Angle s.u. in CIF
PLAT7431 Test for missing Torsion s.u. in CIF
PLAT7441 Test for missing Contact Distance s.u. in CIF
PLAT7451 Test for missing H-Bond D-H distance s.u. in CIF
PLAT7461 Test for missing H-Bond H..A Distance s.u. in CIF
PLAT7471 Test for missing H-Bond D..A Distance s.u. in CIF
PLAT7481 Test for missing H-Bond D-H..A Angle s.u. in CIF
PLAT7514 Test for senseless Bond s.u. in CIF
PLAT7524 Test for senseless Angle s.u. in CIF
PLAT7534 Test for senseless Torsion s.u. in CIF
PLAT7544 Test for senseless Contact Distance s.u. in CIF
PLAT7554 Test for senseless H-Bond D-H distance s.u. in CIF
PLAT7564 Test for senseless H-Bond H..A Distance s.u. in CIF
PLAT7574 Test for senseless H-Bond D..A Distance s.u. in CIF
PLAT7584 Test for Senseless H-Bond D-H..A Angle s.u. in CIF
PLAT7611 Test for the presence of at least one X-H in the CIF
PLAT7621 Test for at least one X-Y-H or H-Y-H entry in the CIF
PLAT7631 Test for missing bonds in CIF
PLAT7644 Test for overcomplete bonds in CIF
PLAT7702 Test for suspect C-H bonds in CIF (Not caught otherwise)
PLAT7712 Test for suspect N-H bonds in CIF (Not caught otherwise)
PLAT7722 Test for suspect O-H bonds in CIF (Not caught otherwise)
PLAT7732 Test for suspect C-C bonds in CIF (Not caught otherwise)
PLAT7792 Test for suspect Angle in CIF (Not caught otherwise)
PLAT7802 Test whether coordinates form a connected set
PLAT7904 Test Whether C.G. Residue in Unitcell Box
PLAT8014 Test for missing, incomplete or out-of-order Cell data
PLAT8021 Test for Input lines longer than 80 Characters
PLAT8031 Test for Loop problem in CIF-Read
PLAT8044 Test for ARU-Pack Problem in PLATON
RADNT011 Check that the radiation type is recognised.
RADNW011 Check that the _diffrn_radiation_wavelength matches the _diffrn_radiation_type.
REFLE013 Check that _reflns_threshold_expression contains a multiplier which is below the limit.
REFLG011 Check that _reflns_number_gt less than or equal to the _diffrn_reflns_number.
REFLL011 Check that _diffrn_reflns_limit_ values are in the correct order.
REFLT011 Check that _reflns_number_total is less than or equal to the _diffrn_reflns_number.
REFLT021 Check that _reflns_number_total is greater than or equal to the _reflns_number_gt.
REFLT031/3/4 Check consistency of _reflns_number_total with cell volume, symmetry and theta max.
REFNR013 Check the ratio of _refine_ls_number_reflns and _refine_ls_number_parameters.
RFACG013 Check that _refine_ls_R_factor_gt is within expected limits.
RFACR013 Check that _refine_ls_wR_factor_ref is within expected limits.
RINTA013 Check that _diffrn_reflns_av_R_equivalents is within expected limits.
SHFSU012 Check that _refine_ls_shift/su_max is within expected limits.
STRDE011 Check that _refine_ls_abs_structure_details is present if necessary.
STRVA012/4 Check that _refine_ls_abs_structure_flack is within expected limits.
STRVA022/3/4 Check that _refine_ls_abs_structure_rogers is within expected limits.
SYMMG011 Check that the _symmetry_space_group_name_H-M value is recognised.
SYMMG021 Check consistency between symmetry space group name and symmetry positions.
SYMMS011 Check that the _symmetry_cell_setting matches one of the keywords.
SYMMS021 Check consistency between cell setting and cell parameters.
THETM013 Check that _diffrn_reflns_theta_max is greater than expected limits.
WEIGH011 Check that the value of _refine_ls_weighting_scheme is recognised.