The following codes should be used with chemical_absolute_configuration.
|rm||Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration|
|ad||Absolute configuration established by anomalous dispersion effects in diffraction measurements on the crystal|
|rmad||Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous dispersion effects in diffraction measurements on the crystal|
|syn||Absolute configuration has not been established by anomalous dispersion effects in diffraction measurements on the crystal; the enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure|
|unk||Absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous dispersion effects in diffraction measurements on the crystal; an arbitrary choice of enantiomer has been made `inapplicable'|
The following codes should be used with _symmetry_cell_setting.
The following colour codes should be used with _exptl_crystal_colour. The code may be constructed from three attributes appearance, intensity and base colour, in that order, of which only the base-colour string is mandatory. The colour code may be enclosed in quotes (e.g. `light blue'), or the attribute strings may be joined by underscore characters (e.g. metallic_gold). Colour codes constructed from two base colours are also allowed (e.g. red-brown).
The following codes should be used with _exptl_absorpt_correction_type. Note that this data item should contain only the type code. A reference to the computer program used to apply the absorption corrections should be given in _exptl_absorpt_process_details.
|none||No absorption corrections applied (default)|
|analytical||Analytical corrections applied using crystal faces (e.g. Tompa method)|
|Numerical integration corrections applied using crystal faces|
|empirical||Corrections using intensity measurements|
|psi-scan||Corrections using -scan measurements|
|multi-scan||Corrections using symmetry-related measurements|
|refdelf||Corrections as part of the refinement model|
|cylinder||Corrections for a cylinder mounted on the axis|
|sphere||Corrections for a sphere|
The following codes should be used with _refine_ls_structure_factor_coef.
|Fsqd||Structure factor squared|
The following codes should be used with _refine_ls_hydrogen_treatment. Note that this data item should only contain the type code. Any detailed text about the determination and refinement of H-atom parameters should be placed in _publ_section_exptl_refinement.
|undef||H-atom parameters are not defined|
|noref||No refinement of H-atom parameters|
|refall||H-atom parameters are refined independently|
|refxyz||H-atom coordinate parameters are refined only|
|refU||H-atom displacement parameters are refined only|
|constr||H- atom parameters are constrained to parent site (e.g. riding model)|
|mixed||H atoms treated by a mixture of independent and constrained refinement|
The following codes should be used with _refine_ls_weighting_scheme. Note that this data item should contain only the type code. The weighting expression should be given in _refine_ls_weighting_details.
|sigma||Based on measured s.u.'s (default)|
|calc||Calculated weights applied|