[Cod-bugs] Cobalt hydroxide problem.

Antanas Vaitkus antanas.vaitkus90 at gmail.com
Fri Jan 12 18:09:42 EET 2018

Dear Ignacio Borge,

thank You for the kind words.

However, entry 1010267 does not contain a bug. Since the experiment was
conducted quite a while a go (in 1936 to be exact!) the authors simply were
not able to determine the hydrogen positions reliably. As a result, only
the coordinates of heavy atoms were described in the publication.

In situations like these, the hydrogen atoms are sometimes marked using the
*_atom_site_attached_hydrogens* data item, i.e. the coordinate loop from
entry 1010267:

Co1 Co2+ 1 a 0. 0. 0. 1. *0* d
O1 O2- 2 d 0.3333 0.6667 0.22 1. *1* d

denotes that the 'O1' atom has 1 attached hydrogen for which explicit
coordinates are not provided.

Hope this help. Feel free to write if You have any more questions.

Antanas Vaitkus

2018-01-12 0:24 GMT+02:00 Ignacio Borge <iborged at gmail.com>:

> Dear reader,
> *1*.First I want to thank for this amazing data-base
> *2*. There is a bug in the cobalt hydroxide file, the hydrogens does not
> appear  (1010267.cif). Every time that I try to open it, appear a cobalt
> oxide and should be cobalt hydroxide.
> Thanks
> Kind regards,
> --
> Ignacio Borge.
> _______________________________________________
> Cod-bugs mailing list
> Cod-bugs at lists.crystallography.net
> http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs

Antanas Vaitkus,
PhD student at Vilnius University Institute of Biotechnology,
room V325, SaulÄ—tekio al. 7,
LT-10257 Vilnius, Lithuania
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