- #A RANGE CHECK IS A DATA VALIDATION CHECK THAT FULL#
- #A RANGE CHECK IS A DATA VALIDATION CHECK THAT CODE#
Test for additional translational symmetry Test for minimum residual density greater zero
Test for minimum residual density (Reported) Test for maximum/minimum residual density ratio Test for inconsistency 'mixed' versus 'no refined H positions' Test for reasonable Data / parameter ratio (non-centro) (Zmax 18) Test for reasonable Data / parameter ratio (centro) Test for extreme second weighting parameter (SHELXL) Test for inconsistency 'mixed' versus 'no H-Atoms' Test for inconsistency 'geom' versus 'no H-Atoms' Test for Non-Integral # of atoms in Unit Cell Test for Occupancy less than 1.0 for atom on special position Test for inconsistency 'constr' versus 'H-Atoms refined' Test for extreme first weighting parameter (SHELXL) Insure that minimum dimension less max dimension
Test whether Predicted and Reported Transmission Ranges are Identical
Test for applicability of (semi-)empirical abs.corr. Test for correction for absorption needed Test for specification xtal_dimension_max Test for specification xtal_dimension_mid Test for specification xtal_dimension_min Test for specification absorption correction method Test for difference mu(cif) with mu(calc)
#A RANGE CHECK IS A DATA VALIDATION CHECK THAT FULL#
Report number of non-H atoms with Uiso or Uij restraintsĬheck for Extinction parameter refinementĬheck for refinement reflections details (SHELXL20xy)Ĭheck for refinement FAB file (SHELXL20xy)Ĭheck _diffrn_measured_fraction_theta_max and full identicalĬheck _diffrn_measured_fraction_theta_max/full consistencyĬheck Expected number of Reflections (Max = 1 Centro, 2 - non-centro)Ĭheck Expected number of Reflections (completeness)Ĭheck for required Friedel pair averaging Z= reflns_number_totalĬheck need for Extinction Correction ParameterĬheck for Flack parameter value specified Z>Si, non-centroĬheck for _chemical_absolute_configurationĬheck _diffrn_measured_fraction_theta_maxĬheck _diffrn_measured_fraction_theta_fullĬheck Reported Density with calculated density from Z*MW Report number of atom sites with distance/angle restraints To check that _refine_ls_goodness_of_fit_ref is within expected limits.Ĭheck that the value of _refine_ls_hydrogen_treatment is recognised. To check that the total sum formulae derived from the _chemical_formula_sum _chemical_formula_moiety, _atom_site_ and _atom_type_ data all match. To check that if _refine_diff_density_max is not within expected limits that the adjacent site is identified.Ĭheck that the value of _refine_ls_structure_factor_coef is recognised. To check that _refine_diff_density_max is within expected limits. To check that if _refine_diff_density_min is not within expected limits that the adjacent site is identified. To check that _refine_diff_density_min is within expected limits. To check that _refine_diff_density_min is less than _refine_diff_density_max. To check that the _exptl_crystal_density_meas matches the _exptl_crystal_density_diffrn. To check that the _exptl_crystal_density_diffrn matches the _cell_volume and _chemical_formula_weight values. To check that the values of _exptl_crystal_size_* are not larger than expected. To check that _exptl_crystal_size_min value is consistent with _exptl_crystal_size_mid and _exptl_crystal_size_max. To check that the radius of the crystal is given for a spherical or cylindrical crystal.
#A RANGE CHECK IS A DATA VALIDATION CHECK THAT CODE#
To check that _exptl_crystal_colour is consistent with expected colour code combinations. 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. To check that the _chemical_formula_weight matches that calculated for the _chemical_formula_sum. To check that the stated category _publ_requested_category is consistent with the chemical formula of the compound. To check that the _chemical_formula_sum is properly constructed. 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. To check that the _cell_volume su matches _cell_length_ and _cell_angle_ su values. To check that the _cell_volume matches _cell_length_ and _cell_angle_ values. To check that _cell_measurement_theta_min is less than _cell_measurement_theta_max. To check that _cell_measurement_temperature has the correct units ie. To check that _exptl_absorpt_correction_type is appropriate. To check that _exptl_absorpt_correction_type contains some reference text. To check that _exptl_absorpt_correction_type is one of the recognised keywords. To check that _exptl_absorpt_coefficient_mu value is consistent with the cell contents.