Re: [sdpd] Re: XRPD data available for download

[Vincent Favre-Nicolin <vincefn...@users.sourceforge.net>]

> It is such a great gesture by the people concerned to give out
> the data like this. It would be much helpful to the students if they
> can access the crystal structure information including the positions
> of the atoms involved in the structure. thank you.

   Some (all ?) of the structures are already be available as cif files - see 
the corresponding article [http://dx.doi.org/10.1107/S0021889804032662] for 
references.

   But otherwise, isn't solving the structure part of the objective ? Most of 
the structures should not be too difficult to solve - knowing the correct 
formula and spacegroup is already a lot of help. 

   For the 4 I've tested so far (13 24 26 28), I got reasonable solutions (not 
great for 13 due to incomplete overlap) in less than an hour for each : 
including auto-indexing, profile fitting, importing the molecule starting 
conformation from the internet (various drug bases come with pdb/cml internal 
3D coordinates, generally simulated for isolated molecules).

   Have not tried #35 yet though, nor those with PO or disorder.
-- 
Vincent Favre-Nicolin
Université Joseph Fourier
http://v.favrenicolin.free.fr
ObjCryst & Fox : http://objcryst.sourceforge.net


 
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