Accessing (raw) chemical data: a peek into the CIF format.

DOI: 10.14469/hpc/2752 Metadata

Created: 2017-07-21 07:51

Last modified: 2017-07-21 08:07

Author: Henry Rzepa

Co-author: Andrew White

Three different flavours of CIF file illustrating differing degrees of data loss.

Files

FilenameSizeTypeDescription
AZUJOW.cif 6KB chemical/x-cif The CCDC version
JWE1401b_x.cif 26KB chemical/x-cif The author version, after running shredcif
JWE1401b.cif 449KB chemical/x-cif The author version, prior to running shredcif

Member of

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Metadata

KeyValue
inchikey IJSQYCQNVZGBJX-VBZXPVEASA-M

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