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

[Saulius Gražulis]

Dear Norwid,

thank you very much for the report!

On 2021-04-23 20:21, Norwid Behrnd wrote:
> 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.
>
Indeed, the two structures you mention seem to be the same. The COD
policy in that case would to mark one entry as a duplicate of the other
one (of the more complete one). We'll check the original paper and mark
the entries accordingly.

Unfortunately, duplicates occasionally end up in the COD; when detected,
they are marked in the 'duplicateof' column in the COD SQL table `data`,
and using the '_cod_duplicate_entry' CIF data name in the duplicate
entry CIF.  When doing statistics on the COD, these need to be excluded
(our search we page also does this). We do not delete these entries so
that the COD IDs, once assigned, always point to the record of the same
crystal investigation.

Sincerely yours,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366

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