[Cod-bugs] possible doublette entry / suggest of consolidation #9013110 and #9016483

Norwid Behrnd nbehrnd at yahoo.com
Fri Apr 23 20:21:12 EEST 2021


Dear maintainers of the COD,

I would like to suggest two data sets in the COD to be merged into
one for that they describe the same crystallographic model.

Some moments ago I noticed a question on chemistry.stackechange.com
about phosphorous.[1]  On occasion, arguments for one or the other
point of view, and equally questions consider crystallography
(including reference to the COD), too.

Curious about relevant data in the COD accessed on-line, I noticed
entries #9013110 and #9016483 practically describe the same model:
It is not only by the authors and publication, or about the same
space group, but same about the experimental temperature .and. lattice
constants .and. atomic coordinates.

Based on these observations and assuming this might be supported on
your database policy, I would like to suggest that either one of the
two entries seen today (2021-04-23) coalesces into the other, e.g. the
ChemSpider based #9013110 into the AMCSD based #9016483, then with a
reference to ChemSpider.

The attachment of this e-mail documents my findings.

With best regards,

Norwid Behrnd

---- 8>< ---- md5sum ---- ---- attached files ----
8f4a56561d03f7063a4b8cf251b189d7  9013110.cif
046b9ea09245ebda526345630660afcc  9016483.cif
011e69b7e310a3618b13fdf1cfa9386a  vimdiff_01.png
62ccac3de6ade94c79cc5dc0b6dd43b4  vimdiff_02.png
---- 8>< ---- 

[1] https://chemistry.stackexchange.com/questions/150430/difference-between-white-and-yellow-phosphorus

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