[Cod-bugs] Fwd: Entry 9008161

[Antanas Vaitkus]

Hello,

I accidentally replied directly to the author of the report. The problem
has been successfully resolved.

---------- Forwarded message ----------
From: Andreas Fischer <afischer at kth.se>
Date: 2017-07-14 16:37 GMT+03:00
Subject: SV: [Cod-bugs] Entry 9008161
To: Antanas Vaitkus <antanas.vaitkus90 at gmail.com>


Dear Antanas Vaitkus,


you are right, the CIF-file is ok.

This must be a Diamond issue because

upon opening the file, the space group

setting gets wrong. Sorry for troubling you,

I didn't check the CIF file.


​Best wishes,

Andreas Fischer



------------------------------
*Från:* Antanas Vaitkus <antanas.vaitkus90 at gmail.com>
*Skickat:* den 14 juli 2017 15:16
*Till:* Andreas Fischer
*Ämne:* Re: [Cod-bugs] Entry 9008161

Dear Andreas Fischer,

I think I have misunderstood your error report. I have inspected entry
9008161
and it seems to contain the 'P n a m' space group (not the 'P n m a' as you
reported).
Could You please clarify how You came to that conclusion?

Antanas Vaitkus,
2017-07-14

2017-07-14 15:12 GMT+03:00 Andreas Fischer <afischer at kth.se>:

> ​Hello,
>
>
> there is in issue with entry 9008161, Sr(OH)2.
>
> The cif file gives space group Pnma, however,
>
> the atomic coordinates belong to the Pnam
>
> setting, which is the setting in the original paper.
>
> Using these coordinates and space group setting
>
> Pnma gives meaningless results.
>
> The lattice parameters in the file are in the correct
>
> order for setting Pnam.
>
>
> Best wishes,
>
> Andreas Fischer
>
>
>
>
> _______________________________________________
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> 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, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania





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