[Cod-bugs] KX and Angstrom

[Saulius Gražulis]

Dear Klaus,

thank you once more for your bug report.

On 2018-12-07 09:09, Klaus-Dieter Liss - GTIIT wrote:
> thanks for the reply - actually, I haven't checked the Mg values in
> Detail - as they should come from the same original paper! I worked
> on the Al side, though! Klaus

I have checked the paper and fixed the entries – all except Mg had cell
constants reported in kX, not Å, and in addition there were other
mistakes in cell constants that had to be fixed. Please find the updated
files in the COD:

http://crystallography.net/cod/9012001.html
http://crystallography.net/cod/9012002.html
http://crystallography.net/cod/9012003.html
http://crystallography.net/cod/9012004.html
http://crystallography.net/cod/9012005.html
http://crystallography.net/cod/9012006.html

http://crystallography.net/cod/9012001.cif
http://crystallography.net/cod/9012002.cif
http://crystallography.net/cod/9012003.cif
http://crystallography.net/cod/9012004.cif
http://crystallography.net/cod/9012005.cif
http://crystallography.net/cod/9012006.cif

I have suspicion that the space group in Bi entry (9012006) is also
wrong, since atom packing seems too "loose" in contrast to rhombohedral
space groups 'R -3 m :H' (e.g. in
http://crystallography.net/cod/5000215.html); but, since there are more
reports of this symmetry in the COD, I need to investigate closer were
did the data came from.

I would appreciate if you share your insights in case other COD entries
need curation in the future.

Sincerely yours,
Saulius

-- 
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