PPT Slide
“Generic” structure solution from powder diffraction data
- Very non-trivial endeavour.
- (though indexing can often be the limiting step in many attempted structure solutions)
- EXPO - Direct Methods (Sirware Group) Makers of Sir92/Sir97/Sirpow
- http://www.irmec.ba.cnr.it/Uk/uk-software.htm
- If EXPO fails, it is possible to use Le Bail or Pawley extracted data with Single Crystal Structure Solution Software as described in following slides.
- Then consider real space methods such as using ESPOIR (GPL’d by Armel Le bail) or FOX (GPL’d by Vincent Favre-Nicolin and Radovan Cerny) - normally real space methods use as last resort:
- ESPOIR: http:// sdpd.univ-lemans.fr /sdpd/espoir/
- Web tutorial on setting up the ESPOIR files in < 10 minutes" and example of solving on an organic molecule: http://sdpd.univ-lemans.fr/sdpd/espoir/10mn/
- FOX: http://objcryst.sourceforge.net/