Some guidelines for publishingSHELXL-generated CIF results inActa Crystallographica

A large majority of crystal structures submitted for publication in Acta Crystallographica Section E: Structure Reports Online have been refined with either the public domain program SHELXL (Sheldrick, 1997) or its commercial relative SHELXTL (Sheldrick, 2000). This paper is intended to provide help and guidance to authors using these programs and to alert them to various features of the software, including default settings, in the light of actual procedures. This will lead to a consistent presentation of results that conforms to the `house style' of the journal. A number of these issues are being discussed with Professor George Sheldrick, the author of the software, and it is hoped that they will be addressed in the next release of the programs. In the meantime, this editorial article provides advice that should help to avoid such difficulties. It addresses particularly users of the SHELX family of programs, though some of the points will be of relevance to users of other software for refinement and for generation of CIF output for publication. It may be read with advantage by any intending author of papers in Section C and other IUCr journals where CIFs are required, as well as for Section E. The most serious problems are detected in the combined checking procedures of checkCIF and PLATON (Spek, 2002, 2003), but there are numerous, more minor points that do not raise checkCIF alerts and are currently dealt with editorially.