[Cod-bugs] problematic entry COD1011045

[Andrius Merkys]

Dear Norwid,

On 2022-09-15 12:59, Norwid Behrnd wrote:
> My question to you is this:  Though the .cif obtained directly from the COD
> does use unique labels, would this entry worth a revision / provision of a
> second .cif in more modern format because contemporary .cif state the atom type
> with a neutral, uncharged element symbol?
> 
> There has been some exchange about this, and the public thread starts by his
> message by [2022-09-14 Thu 14:04] (Paris time normal)
> 
> https://sourceforge.net/p/jmol/mailman/message/37707263/

>From the thread on SourceForge I gather that since v14.32.59 Jmol has
stopped showing atoms with identical labels (_atom_site_label). Atom
labels are supposed to be unique (see [1]), thus I view every CIF with
non-unique labels as incorrect. Therefore Jmol is free to treat such
incorrect CIFs as it wants, although depicting all atoms (i.e., the
older behavior) seems nicer to me.

As COD entry 1011045 (revision 176435) has all unique atom labels, I do
not think it needs fixing. Also it is perfectly normal for
_atom_type_symbol values to have charges. Or am I misunderstanding your
suggestion?

[1]
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html

Best wishes,
andrius

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

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