I have done that. But it's not Cambridge that has the problem (CCSD), it's the inorganic chemistry structure database (ICSD) out of Karlsruhe. I pointed them to http://journals.iucr.org/iucr-top/cif/spec/nonvalues.html
Probably something we should look at carefully ourselves.
Bob
Miguel wrote:
I am in Chicago and don't have full access to my data, but I'd like to contribute to this discussion.
Bob,
Something else you need to follow up on with the ICSD ...
I believe Peter indicated that unknown coordinate values should tagged as '.' rather than as '-'
Can you ask your contact in Cambridge about this?
Thanks, Miguel
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