FYI. Peter probably knows about this already, but the enCIFer sounds useful.
Bob
-------- Original Message --------
Subject: Re: cif format
Date: Fri, 04 Jun 2004 14:56:00 +0100
From: User Support <[EMAIL PROTECTED]>
Organization: CCDC
To: Bob Hanson <[EMAIL PROTECTED]>
References: <[EMAIL PROTECTED]> <[EMAIL PROTECTED]> <[EMAIL PROTECTED]>
Dear Bob,
CIF files should adhere to a strict format as defined by the IUCr (see the dictionary links from the web page my colleague sent to you). In your example, only _cell_length_a is a proper CIF data type (_cell.length_a is not in the core CIF dictionary) and the value can optionally have s.u. in parentheses (see http://www.iucr.org/iucr-top/cif/cif_core/definitions/Cdata_cell_length_.html).
Of course, it is entirely possible that there are many programs out there that are not producing CIF output that is 100% correct. We at the CCDC like to try to encourage use of proper CIF formats, so we have developed a program to help validate your CIF files called enCIFer. This is freely available from http://www.ccdc.cam.ac.uk/free_services/encifer. If you run your CIFs through enCIFer, you should be able to determine what is wrong with some of your CIFs (the program comes with a full interactive CIF dictionary).
I hope that this helps.
With Best Wishes,
Dave Bardwell
Bob Hanson wrote:
> Karen, > > Thank you for your swift reply. Is it fair to say that within the CIF > format there is a wide variety of "subformats"? For example, CCDC might > store atom coordinates and cell parameters in a different way than > others? I noticed that, for example, in one CIF file from another source > I have > > _cell.length_a 84.100 > _cell.length_b 112.000 > _cell.length_c 63.800 > > _atom_site.label_atom_id > > while in those from CCDC I have > > _cell_length_a 8.6953(14) > _cell_length_b 12.469(2) > _cell_length_c 13.788(2) > > and > > _atom_site_label > > So, I am imagining, while the overall file format structure is common > (loop_ commands and such) everything else in there is not? > > Bob Hanson > > User Support wrote: > >> Dear Bob, >> >> Thank you for your email. >> >> The CIF specification is looked after by the IUCr. Their website >> contains all the information regarding the format including the >> original paper describing the CIF standard. >> >> http://www.iucr.org/iucr-top/cif/index.html >> >> If you have any further questions please do not hesitate to contact us. >> >> Kind Regards >> >> Karen Cooke >> User Support, CCDC >> >> Bob Hanson wrote: >> >>> I have just recently installed ConQuest. Do you have a reference to >>> the specifications for the cif file format? >>> >>> Bob Hanson >>> >> >
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Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107 Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057 mailto:[EMAIL PROTECTED] http://www.stolaf.edu/people/hansonr
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