[Cod-bugs] Undercounting of structure factors

Thomas Munro thomas.a.munro at gmail.com
Tue Mar 23 18:30:12 EET 2021

I’m a huge fan of your work. It’s tragic that the CCDC is still so
I'm not a trained crystallographer, so I may have misunderstood this,
but I notice that only a small fraction of COD entries are returned
under the “has Fobs” filter. This seems to refer to having a separate
hkl file. But checking recent structures without one, I find that
about half of them have the hkl data embedded in the cif. So I thought
it might be useful for users to flag these as well, so that the filter
would return many more examples. Presumably it would be
straightforward to detect them with a regular expression, or even just
by their much larger file size, and update the indexing. Just a
thought! Keep up the good work.

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