[Cod-bugs] Aluminum Chloride Structure

[Marti, Robert]

Dear Andrius,


      Hahaha, yeah, my German is also pretty sub-par! Thank you again for the quick response. I thought that might be the case, but it never hurts to check. Have a great rest of the day!


Best regards,

Robert

________________________________
From: Andrius Merkys <andrius.merkys at gmail.com>
Sent: Wednesday, October 18, 2017 9:43:56 AM
To: Marti, Robert
Cc: cod-bugs at lists.crystallography.net
Subject: Re: [Cod-bugs] Aluminum Chloride Structure


Dear Robert,


I also assume that hydrogen positions were not resolved in the case of entry 1011008. I don't have access to the original paper neither, furthermore, my German is poor :) However, in CIF file it is specified that O atom has two attached hydrogen atoms (see _atom_site_attached_hydrogens data item, which is used in cases like this). Therefore, I am quite sure that presence of hydrogen atoms was assumed by authors, but, as said, nothing more than their attachment site was known for sure by authors.


Best wishes,
Andrius

On 2017.10.18 17:28, Marti, Robert wrote:

Dear Andrius,


      Thank you very much for the quick response and updated file! I do have one more question if you don't mind answering it. A hexahydrated version of this crystal structure is on the COD, however, it doesn't look like the hydrogens are in the file. Here is the link to the 3D viewer, http://crystallography.net/cod/1011008.html

      I assume the structure was determined using XRD data, where hydrogen positions can't really be resolved. So maybe there isn't enough information to do this. Just thought I would check with you to see. (I don't have access to that journal, otherwise I would check to see if it was XRD. Given that it was in 1934, it is probably a safe bet.)


Thank you,

Robert

________________________________
From: Andrius Merkys <andrius.merkys at gmail.com><mailto:andrius.merkys at gmail.com>
Sent: Wednesday, October 18, 2017 12:53:43 AM
To: Marti, Robert; cod-bugs at lists.crystallography.net<mailto:cod-bugs at lists.crystallography.net>
Subject: Re: [Cod-bugs] Aluminum Chloride Structure


Dear Robert,


entry 1010563 seems to be of a structure from 1930 article (http://onlinelibrary.wiley.com/doi/10.1002/zaac.19301930123/abstract), whose coordinates had not yet been added to the CIF file. There are not many of such structures in the COD, but they are marked as not having coordinates (bottom of the table 'Structure parameters' in http://crystallography.net/cod/1010563.html reads "Has coordinates: No"). Therefore, such entries are exceptions, but are normal.


I have just added the coordinates from the original publication to 1010563. Please check whether they seem reasonable.


Best wishes,
Andrius

On 2017.10.17 19:01, Marti, Robert wrote:

To whom it may concern,


      I was trying to look at the information card for aluminum chloride (1010563) and there are no atoms. I copied and pasted a screen shot of the visualizer. Maybe portions of this file were accidentally erased or corrupted over time?


[cid:part3.5F1EED67.DEE71657 at gmail.com]


Thank you,

Robert Marti



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


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