Material covered will include:
Crystal growth techniques
Structure solution – Patterson Methods, Direct Methods, Charge Flipping, Intrinsic Phasing
Structure Refinement and modeling
Structure Finalization – final CIF, reports/publication material, graphics/Figure generation, Structure Validation (CheckCIF, PLATON)
Software to be covered:
Structure Solution: SHELXS*, SHELXT*, olex.solve (Part of the OLEX2 suite)
Structure refinement and visualization: SHELXL*, SHELXLE, OLEX2, Mercury, enCIFer
Structure finalization: PLATON (for a Windows interface, please start with Louis Farrugia’s PLATON for Windows webpage), CheckCIF routines (web-based), report generation software (CIFTAB)
If you are attending the course, please have these programs already installed on your computer/laptop.
Both Windows and Mac operating systems are supported.
*SHELXS, SHELXT and SHELXL are available free of charge to academic users from Prof. Sheldrick’ s SHELX website: http://shelx.uni-ac.gwdg.de/
Please register your SHELX software at Prof. Sheldrick’s website.