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Dear Andreas, if you find a single crystal, you can use your favourite program for data collection, none of them should have problems with small molecule data. Since data integration only takes the Laue group into account, the space group make no problems, since also the Laue group of a protein crystal contains an inversion centre (cf. Friedel's Law). Make sure, however, that you do not merge your data upon scaling, especially not the Bijvoet pairs, so that you can determine the absolute structure later on. If your crystal is cracked, you can often get away with assuming it is still a single crystal - I recently published a structure where the diffraction images looked more like powder than a single crystal. If you cannot find a single crystal you may want to try the latest mosflm, of course, which can integrate several lattices. Once you collected the data you may want to continue with the programs available for small molecule crystals. Obviously I am biased here. From a physicist's point of view, i.e. within an error bar of about 10%, all crystal structures ever were refined with shelxl, and this is for many good reasons - one being that for publication the cif-file (not mmCIF!!) has to pass Ton Spek's program Platon ;-) For a standard structure determination you might even get away with not fully understanding shelxl by using Christian Huebschle's GUI shelXle. ShelXle is particularly handy for renaming the atoms and for assigning the element types in case you have to. You can also use Coot - there used to be a few issues, but it is getting tougher and tougher to find a shelxl-related bugs in coot, and Paul fixes any reports often faster than I can install the next version ;-) You can find the programs including tutorials required for solving and refining on the SHELX web site. Cheers, Tim On 03/24/2014 07:04 PM, Andreas Förster wrote: > Dear all, > > I've been approached by a materials student with a petri dish full of > big, sturdy, salty, yellow crystals. He claims I have the best kit for > single-crystal diffraction on campus. > > I would very much appreciate advice on how to deal with this, anything > in the range from "won't work" to "use software X to analyze data in > space group P-43N" would be welcome. > > Thanks. > > > Andreas > > > > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A