[Cod-bugs] cif corrections

William Lenthe will.lenthe at ametek.com
Mon Nov 7 20:47:17 EET 2022


I read through the first 100k entries of the COD to test some cif parsing code and believe I found a few errors

1506432: line 186 >F40 should be F40
1506503: line 200 >F1' should be F1'
2005854: lines 160-162 are human readable but non-standard (should be split into 2 lines each or maybe the more common As1/P1)
2005923: line 176 _atom_site_aniso_label is '5' (maybe it should be O5?)
2005926: line 179 label is 04 instead of O4 (number zero instead of letter O)
2005961: _atom_site_aniso_label loop appears to be malformed

I generated another ~75 warnings if useful, they are mostly issues with case consistency or atoms listed in _atom_site_aniso_label that don't appear in _atom_site_label


-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.crystallography.net/pipermail/cod-bugs/attachments/20221107/09acbf90/attachment.htm>


More information about the Cod-bugs mailing list