From afischer at kth.se  Fri Jul 14 15:12:12 2017
From: afischer at kth.se (Andreas Fischer)
Date: Fri, 14 Jul 2017 12:12:12 +0000
Subject: [Cod-bugs] Entry 9008161
Message-ID: <1500034336145.10527@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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From antanas.vaitkus90 at gmail.com  Fri Jul 14 16:50:24 2017
From: antanas.vaitkus90 at gmail.com (Antanas Vaitkus)
Date: Fri, 14 Jul 2017 16:50:24 +0300
Subject: [Cod-bugs] Fwd:  Entry 9008161
In-Reply-To: <1500039483307.14369@kth.se>
References: <1500034336145.10527@kth.se>
 <CALHYoX6ehXY9-9EpsJ-M_wvECN5xzbkSGZ9dWQTo64Pymx0iSg@mail.gmail.com>
 <1500039483307.14369@kth.se>
Message-ID: <CALHYoX7B3Jf55v=f2KLNHn2sV7_atLrLPajy-DcfD56UxF3nkQ@mail.gmail.com>

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



------------------------------
*Fr?n:* Antanas Vaitkus <antanas.vaitkus90 at gmail.com>
*Skickat:* den 14 juli 2017 15:16
*Till:* Andreas Fischer
*?mne:* 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
>
>
>
>
> _______________________________________________
> 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, Saul?tekio al. 7,
LT-10257 Vilnius, Lithuania





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