Re: [Avogadro-Discuss] Heuristic for Reading CIF / Crystal Structures?

[Geoffrey H. <ge...@ge...>]

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