Our group synthesized a new materials and have acquired the structure information of this materials. When submit the structure information to CCDC (Cambridge Crystallographic Data Center), it requires the cif file and structure factor table in cif format. Is there any software or method can help me edit my structure factor tables in a cif format?
Gustavo R. Liendo Polanco
Hi.
Shelx 2012 and later will put the structure factors into the cif file automatically with the acta command, as does the Olex2 report function. Shelx adds them as a comment, Olex uses the correct syntax if you don't change the defaults. If you do it by hand, afaik it doesn't matter where you put them but most people will expect them at the end of the file.
Regards,
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