[Cod-bugs] information please

[Andrius Merkys]

Hello,

On 2021-12-08 19:37, Dr. Malik Muhammad Asif Iqbal wrote:
> Can you please help me in finding the crystallography of
> the compounds mentioned in the following paper?

I assume by "crystallography" you mean the information usually found in
CIF files (unit cell parameters, symmetry information, atom
coordinates). Please correct me if I am wrong.

The paper you linked describes a theoretical computation. Thus its
results will not be available at the COD as the COD is an experimental
database. Theoretical structures are collected in the TCOD [1], but this
particular paper is most likely not represented there.

The supplementary material PDF seems to contain atom coordinates
(seemingly Cartesian), thus you may copy them from there. Alternatively,
I would advise contacting the authors of the paper.

[1] https://www.crystallography.net/tcod/

Hope this helps,
Andrius

-- 
Dr. Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania

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