using atoms and feff
I agree with Scott, the ICSD database of crystallographic structures has also been invaluable to my work on inorganic solids. However, the ICSD is truly an inorganic database in that it does not contain any compounds that contain carbon. For small molecule crystalline compounds that contain carbon the Cambridge Structural Database (http://www.ccdc.cam.ac.uk/ http://www.ccdc.cam.ac.uk/ ) is quite useful. It contains ~300,000 crystal structures of organic and organometallic compounds. However, this database comes with a significant price tag, but if you can get access it is an amazing tool. Both of these crystallographic databases will write out the records in the CIF (Crystallographic Information File) format. I have written a command line Perl program which converts these CIF records to Atoms.inp files which can be used directly with Artemis. Shelly Kelly was kind enough to host the files: http://146.137.194.45/exafs.html http://146.137.194.45/exafs.html . Eventually, we may see a CIF import feature based on this code included in Artemis. Another Crystallographic File converter that I have found useful is CRYSCON (ShapeSoftware: http://www.shapesoftware.com/ http://www.shapesoftware.com/ ). This shareware program will interconvert nearly all crystallographic file formats and, at my request, the author recently added support to export files with Ravel's ATOMS file format. Dave Barton The Dow Chemical Company, DND-CAT member at APS
participants (1)
-
Barton, David (DG)