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Questions tagged [ccdc]

For questions related to the Cambridge Structural Database, a repository of "small-molecule organic and metal-organic crystal structures".

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6 votes
1 answer
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How are the simulated powder diffraction patterns calculated in CCDC Mercury?

From my understanding, programs like CCDC Mercury and VESTA are able to extract some information from imported .CIF files of molecules but then complete calculations to output a simulated X-ray ...
John's user avatar
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18 votes
2 answers
615 views

Extract coordination sphere from crystal structure

Some tools allow for a relatively inexpensive analysis of crystal field effects in metal complexes, starting from the coordination sphere. Additionally, there are multiple sources of crystal ...
agaitaarino's user avatar
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