[Cod-bugs] _atom_site_disorder_group

[Marcin Wojdyr]

Hello,

last week I exchanged a few emails with Daniel Kratzert about handling
_atom_site_disorder_group. Normally, the value is an integer, but it
has type 'char' in the dictionary.

We checked non-numeric values in COD. The full list is attached.
Daniel thought that maybe SHELXL used letters (A, B) for
_atom_site_disorder_group for a short time in 1993, but G. Sheldrick
didn't remember it.
Anyway, half of the cases with non-integer disorder group seems to be a mistake.
Often a character is added to the dot (.. or \. or ?. or ...).
In 2007289 it's repeated type_symbol. In 2005194 it's occupancy?

For our use, we decided to just ignore all non-integer disorder
groups, as they are rare and unreliable. I don't know what COD should
do with it, but perhaps this list will be useful to you.

Best wishes,
Marcin

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