W0103

Since its first release in 1979 the SHELXTL package has included tools for generating reports. Early on these included proprietary programs, XPUBL and XTEXT, for final formatting and output to a printer. Far more flexibility and power is now available using Rich Text Format (RTF) templates and standard word processing programs. RTF templates can be created which will produce portions of any table, reference, or report that can be generated by hand with a word processor. However, RTF templates cannot write the analysis and discussion sections and they cannot correct for insufficiencies in the CIF information (See W. Clegg (2003) Acta Cryst E59, e2-e5). Recently we have been modifying a report template originally developed in collaboration with Dr. Royston Copley at GlaxoSmithKline, to create an RTF template for reports from the Bruker Nonius Madison application laboratories. Over the course of those efforts we have gained considerable, often painful, experience with idiosyncrasies of Rich Text Formatting and the insufficiencies of current CIF information. The resulting template includes a report cover page, a written experimental section, some standard references, an overall quality descriptor, a description of the refinement treatment for various atom types, separate tables for sample / crystal data and for data collection / refinement details. It includes two column bond distance, bond angle tables and torsion angle tables. In addition there are tables of site occupancies and of hydrogen bonding contacts. This template makes extensive use of colors to highlight possible problem entries and to clearly indicate areas that must be carefully reviewed and edited. This is not an automatic report generator - it is only a tool. Considerable care and more than a little thought must be exercised, but the template can simplify the generation of the final report.