Accessing (raw) chemical data: a peek into the CIF format.
DOI: 10.14469/hpc/2752 Metadata
Created: 2017-07-21 07:51
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrew White
Description
Three different flavours of CIF file illustrating differing degrees of data loss.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 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 collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | IJSQYCQNVZGBJX-VBZXPVEASA-M |