[Cod-bugs] Simulated structure in COD ?

[Andrius Merkys]

Hello,

On 2025-03-18 11:12, Saulius Gražulis wrote:
> On 2025-03-18 10:43, Vincent Favre-Nicolin wrote:
>> I had a question regarding some entries in the COD - I was searching 
>> for structures with small unit cells, and if you search the COD with 
>> the simple constraint of 1<a<2.5 (and the default 90° for angles), you 
>> get 18 entries, most of which come from a single article 
>> (https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc04406h), 
>> e.g. https://www.crystallography.net/cod/1570688.html

This publication has caught my eye multiple times, but I never got to 
the bottom of it. Nevertheless COD entries from it (especially 
1570654-1570692) frequently appear when searching for unrealistic 
molecular geometry and crystal parameters.

Interestingly, the paper seems to describe both single-crystal X-ray 
diffraction structure solutions and the in-silico derived structures. 
Entries 1570205-1570207 seem to correspond to X-ray structures while the 
remaining must be theoretical. I will mark them as such in the COD.

Thanks,
Andrius

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