Thanks, Pat. A useful document to read alongside the CIF dictionary is the Checklist published by the Commission on Aperiodic Crystals in Acta Cryst. (1997), A53, 95-100. (http://dx.doi.org/10.1107/S0108767396010185)
There is not much software that currently writes CIFs for modulated structures (though we do have a number as supplementary files deposited mostly with Acta Cryst. B). Bob: If you're interesting in looking into this further, I can send you off-list a few more pieces of relevant documentation and try to connect you up with the experts in superspace group operators and modulated structure determination. I don't know what tools, if any, already exist for visualising such structures, but it might be very interesting to investigate further. Regards Brian _________________________________________________________________________ Brian McMahon tel: +44 1244 342878 Research and Development Officer fax: +44 1244 314888 International Union of Crystallography e-mail: [email protected] 5 Abbey Square, Chester CH1 2HU, England On Tue, Sep 04, 2012 at 12:11:26PM -0400, Pat Carroll wrote: > Bob, > > These CIF items have to do with "modulated structures". I only have a > "nodding acquaintance" with this concept, but I know these CIF items > would not appear in a "normal" CIF. Is it only one, particular CIF > that is giving that error? Then it must be one modulated structure > that you have a CIF for. > > Here is a link to an IUCR definition of modulated structure: > > http://reference.iucr.org/dictionary/Modulated_crystal_structure > > And here is a link to the CIF items for modulated structures: > > http://www.iucr.org/__data/iucr/cifdic_html/1/cif_ms.dic/index.html > > > Pat > > Patrick J. Carroll, Ph.D. > Director, X-ray Crystallography Facility > Department of Chemistry > University of Pennsylvania > Philadelphia, PA > > Phone: 215-898-3505 > Web: http://macxray.chem.upenn.edu ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
