[Cod-bugs] Fwd: information card for entry 1524837

Saulius Gražulis grazulis at ibt.lt
Tue Jun 25 12:24:26 EEST 2019

On 2019-06-25 12:14, Andrius Merkys wrote:
> A couple of months ago (sorry for holding it for so long) I have
> received the following email describing a throughout analysis of a COD
> entry of a structure published in 1938. The authors have compared the
> structure and its simulated powder pattern to the similar structures in
> the PDF database, and drew a conclusion that the structure in the COD
> should be fixed. I am a little hesitant to modify the CIF, but what do
> others think? Is the evidence sufficient to fix the CIF, or does the
> original structure make sense enough to keep it?

I think the current policy would be to keep the COD entry, but to
remediate data according to the situation.

a/ if the original paper (if someone has a PLS, pls. share) has
*correct* coordinates, we should fix the entry and issue a new revision;

b/ if the coordinates are wrong in the original paper, we should mark
the COD entry 1524837, and add information about (linkers to) the
correct redeterminations of the structure in question. I would add
_cod_error_flag errors _cod_error_source publication to the 1524837.cif
in that case.

There is also one more sch structure, from Wyckoff, with corrections
published I guess by Pauling; I do not have the file entry handy for
now. We should follow the same procedure.

> In the meantime I will thank the authors for their detailed report in a
> separate email.

Yes, we should do that.

Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353
mobile: (+370-684)-49802, (+370-614)-36366

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