Re: [sdpd] Modification CIF for PXRD generation

[Armel Le Bail <armel.le_bail...@univ-lemans.fr>]

>Is there any program which allows to simulate a PXRD patterns making 
>changes in
>the original CIF file?
>I am looking for simulating the rotation of a C-C bond beteewn two aromatic
>rings and how this could affect to the PXRD pattern.

Mercury from CCDC calculates the PXRD from a CIF :
http://www.ccdc.cam.ac.uk/free_services/mercury/downloads/

Best wishes,

Armel Le Bail



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