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Re: Absolute structure



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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