5.7. Small-molecule crystal structure publication using CIF
P. R. Strickland, M. A. Hoyland and B. McMahon
Abstract
The rationale for submitting an article to a journal in CIF format is described. Most journals currently request a CIF as supplementary material, and minimum requirements for the contents of a CIF for deposition must be established for these files to be useful. Acta Crystallographica Sections C and E are journals that accept full papers in CIF format, and are presented as a case study. Authors submitting an article to Acta Cryst. C or E need to
- generate the results of their structural studies in one or more CIFs
- add content to match a journal's requirements for submission
- merge multiple CIFs if several structures are described
- validate the complete submission against the journal's published requirements (through a stand-alone program or via network services)
- format and preview the typeset representation of their paper
- submit to the journal along with ancillary graphics and structure-factor files
Techniques for all these stages are discussed, with particular reference to Acta Cryst. C and E, but emphasizing general principles that might be adopted by other journals. A brief description is given of the typesetting system used by Acta Cryst. C and E. There is some discussion of the relationship between CIF and the extensible markup language XML.
Links
The following programs are referenced in this chapter:
Supporting materials
- Request list of CIF data items
for Acta Crytallographica Section C (extended
contents of tables in Appendix 5.7.1)
- List of data-validation tests applied by checkcif and PLATON (extended contents of tables in Appendix 5.7.2)
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Template
for the submission of single-crystal diffraction studies
to an IUCr journal
Template
for use with SHELX97
Example
single-crystal diffraction study submitted to
Acta Crystallographica Section C
Example
single-crystal diffraction study submitted to
Acta Crystallographica Section E
Supplementary documents
The following historical document may be of interest:
- Standard Crystallographic File Structure-87 Specification of IUCr exchange standard predating CIF (Brown, 1988)
- A Guide to CIF for Authors. Booklet produced by Acta Crystallographica in 1995 to help authors to produce articles with CIF. Now out of date, but still useful as an introductory guide to the principles of CIF-based publication.
Web links
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