On Nov 7, 2011, at 12:45 PM, David Lonie wrote: >> I'm open to suggestions -- I'd like to include as many molecular crystals >> without picking up carbonates or carbides. > > I see what you're saying. Perhaps we could screen for elements besides > C,H,N,O,S -- If all atoms are common organic elements, it is probably > just a molecular packing and we can stick with the primitive > structure, but if there are, say, transition metals, present then the > full cell is probably of interest.
That doesn't work so well. Consider ferrocene, or any organometallic (molecular) catalyst. This is why I recommend a certain number of carbons in the primitive cell -> probably a molecular crystal. -Geoff ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
