Dear Brian, >D> Howard and I seem to have quite different ideas about what is >D> expected in the _reflns_number_* fields. This just proves that they are ill-defined. >D> >D> I like Howard's definitions of _chemical_absolute_configuration >D> and _chemical_optical_rotation, and we should also consider renaming the >D> items _refine_ls_abs_structure_* to _refine_ls_absolute_configuration_* >D> with Howard's enhanced definition. I disagree entirely. The least-squares refined Flack x parameter applies to absolute structure which is a much wider concept than absolute configuration. The current name is fine and should be left as it is. Absolute structure occurs in all non-centrosymmetric structures, absolute configuration in only a subset. To interpret absolute configuration needs the absolute structure parameter value (or something equivalent) and other conditions defined in _chemical_absolute_configuration.
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