From grazulis at ibt.lt Mon Dec 10 16:42:09 2018 From: grazulis at ibt.lt (=?UTF-8?Q?Saulius_Gra=c5=beulis?=) Date: Mon, 10 Dec 2018 16:42:09 +0200 Subject: [Cod-bugs] KX and Angstrom In-Reply-To: <39bf876e-673a-12eb-1c27-041caf824419@gtiit.edu.cn> References: <39bf876e-673a-12eb-1c27-041caf824419@gtiit.edu.cn> Message-ID: <70754173-f16c-c77a-ca96-6ffaae09dc69@ibt.lt> 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 ?, 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 Gra?ulis Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lietuva (Lithuania) fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353 mobile: (+370-684)-49802, (+370-614)-36366