data validation criteria

AUTO CHECK LIST-Version: 2000.06.09


CHECK: [CHEMS] _chemical_formula_sum

TESTS:

  1. in the order C, H followed by alphabetic [
    2. CHEMS_01]
  2. classify as organic, inorganic, metal-organic
    3. [CHEMS_02]
EXAMPLE(S): 'C18 H19 N7 O8 S'


CHECK: [CHEMW] _chemical_formula_weight

FORMAT: F.2

TESTS:
 

  1. agrees with _chemical_formula_sum [CHEMW_01]
  2. agrees with _atom_site_ data [CHEMW_03]

CHECK: [SYMMS] _symmetry_cell_setting

TESTS:

  1. recognised settings [SYMMS_01]
  2. xcheck with unit cell values [SYMMS_02]

CHECK: [SYMMG] _symmetry_space_group_name_H-M

TESTS:

  1. recognised symbol [SYMMG_01]
  2. xcheck with_symmetry_equiv_pos_as_xyz
    3. [SYMMG_02]
EXAMPLE(S): 'P 1 21/m 1'


CHECK: [CELLV] _cell_volume

FORMAT: F.n(su)

TESTS:

  1. xcheck with cell parameters [CELLV_01]
  2. xcheck vol su with cell parameter su's [CELLV_02]

CHECK: [CELLZ] _cell_formula_units_Z

FORMAT: I

TESTS:

  1. xcheck with _chemical_formula_sum, _atom_site_, and _symmetry_  [CELLZ_01]

CHECK: [DENSD] _exptl_crystal_density_diffrn

FORMAT: F.3

TESTS:

  1. xcheck with cell volume and mol weight [DENSD_01]

CHECK: [DENSX] _exptl_crystal_density_meas

TESTS:

  1. xcheck with _exptl_crystal_density_diffrn [DENSX_01]

CHECK: [DENSM] _exptl_crystal_density_method

TESTS:

  1. if present is measured value supplied [DENSM_01]

CHECK: [RADNT] _diffrn_radiation_type

TESTS:

  1. radiation type recognised [RADNT_01]

CHECK: [RADNW] _diffrn_radiation_wavelength

FORMAT: F.5

TESTS:

  1. xcheck with _diffrn_radiation_type [RADNW_01]

CHECK: [CELLK] _cell_measurement_temperature

FORMAT: I

TESTS:

  1. xcheck permitted range [CELLK_01]

CHECK: [ABSMU] _exptl_absorpt_coefficient_mu

FORMAT: F.2

TESTS:

  1. xcheck with calculated mu [ABSMU_01]

CHECK: [CELLT] _cell_measurement_theta_min and _max

FORMAT: F.2

TESTS:

  1. xcheck LT _cell_measurement_theta_max [CELLT_01]

CHECK: [CRYSS] _exptl_crystal_size_min and _mid and _max

FORMAT: F.2

TESTS:

  1. xcheck with _mid and _max [CRYSS_01]
  2. are _min, _mid and _max too large [CRYSS_02]

CHECK: [CRYSR] _exptl_crystal_size_rad

FORMAT: F.2

TESTS:

  1. radius of spherical or cylindrical crystal [CRYSR_01]

CHECK: [CRYSC] _exptl_crystal_colour

TESTS:

  1. colour code recognised [CRYSC_01]

CHECK: [ABSTY] _exptl_absorpt_correction_type

TESTS:

  1. method type is recognised [ABSTY_01]
  2. reference to method attached [ABSTY_02]

CHECK: [ABSTM] _exptl_absorpt_correction_T_min and _max

FORMAT: F.2

TESTS:

  1. T_min is less than T_max [ABSTM_01]
  2. appropriate transmission values [ABSTM_02]

CHECK: [REFLT] _reflns_number_total

FORMAT: I

TESTS:

  1. xcheck LE _diffrn_reflns_number [REFLT_01]
  2. xcheck GE _reflns_number_gt_threshold [REFLT_02]
  3. xcheck with expected number from cell vol [REFLT_03]

CHECK: [REFLG] _reflns_number_gt
[=_reflns_number_observed]

FORMAT: I

TESTS:

  1. xcheck LE _diffrn_reflns_number [REFLG_01]

CHECK: [REFLE] _reflns_threshold_expression
[=_reflns_observed_criterion]

FORMAT: TEXT

TESTS:

  1. xcheck sigma threshold multiplier [REFLE_01]

CHECK: [RINT] _diffrn_reflns_av_R_equivalents

FORMAT: F.3

TESTS:

  1. value within expected range [RINT_01]

CHECK: [THETM] _diffrn_reflns_theta_max

FORMAT: F.2

TESTS:

  1. xcheck with s limit 0.6 [THETM_01]

CHECK: [REFLL] _diffrn_reflns_limit_ values

FORMAT: I

TESTS:

  1. xcheck Miller index limits [REFLL_01]

CHECK: [FCOEF] _refine_ls_structure_factor_coef

TESTS:

  1. xcheck if recognised coef [FCOEF_01]

CHECK: [RFACG] _refine_ls_R_factor_gt
[=_refine_ls_R_factor_obs]

FORMAT: F.3

TESTS:

  1. appropriateness of residual [RFACG_01]

CHECK: [RFACR] _refine_ls_wR_factor_ref
[=_refine_ls_wR_factor_obs]

FORMAT: F.3

TESTS:

  1. appropriateness of weighted residual [RFACR_01]

CHECK: [GOODF] _refine_ls_goodness_of_fit_ref
[=_refine_ls_goodness_of_fit_obs]

FORMAT: F.3

TESTS:

  1. appropriateness of goodness-of-fit_gt_threshold [GOODF_01]

CHECK: [REFNR] _refine_ls_number_reflns

FORMAT: I

TESTS:

  1. xcheck with _refine_ls_number_parameters [REFNR_01]
<

CHECK: [HYDTR] _refine_ls_hydrogen_treatment

TESTS:

  1. is treatment recognised [HYDTR_01]

CHECK: [WEIGH] _refine_ls_weighting_scheme

TESTS:

  1. is scheme recognised [WEIGH_01]

CHECK: [SHIFSU] _refine_ls_shift/su_max
[=_refine_ls_shift/esd_max]

FORMAT: F.2

TESTS:

  1. appropriateness of shift/su max [SHIFSU_01]

CHECK: [DIFMN] _refine_diff_density_min

FORMAT: F.2

TESTS:

  1. xcheck LT _refine_diff_density_max [DIFMN_01]
  2. appropriateness of _refine_diff_density_min [DIFMN_02]
  3. is adjacent site identified [DIFMN_03]

CHECK: [DIFMX] _refine_diff_density_max

FORMAT: F.2

TESTS:

  1. appropriateness of _refine_diff_density_max [DIFMX_01]
  2. is adjacent site identified [DIFMX_02]

CHECK: [STRDET] _refine_ls_abs_structure_details

TESTS:

  1. method used for absolute structure [STRDET_01]


CHECK: [STRVAL] _refine_ls_abs_structure_Flack
OR _refine_ls_abs_structure_Rogers

TESTS:

  1. Flack parameter within range [STRVAL_01]
  2. Rogers parameter within range [STRVAL_02]