The International Union for Crystallography (IUCr) has developed a standardized format, the Crystallographic Information File (CIF) for communication of crystallographic results. The pdCIF extension to CIF is used to document powder diffraction instrumentation, data and Rietveld results. Development efforts for pdCIF spanned most of the 1990’s, with the IUCr endorsement coming in 1997. However, widespread adoption of the standard in powder diffraction is occurring only now. For example, submission of computed and observed diffraction patterns in pdCIF is required for publication in the Acta Crystallographia journals, as of this year. The recent completion of portable and easy-to-use tools implementing pdCIF has certainly been significant in leading to this. Background on CIF will be presented, showing how CIF is more than a file format – – it provides a central repository for defining concepts – – so that scientists can communicate results in common language. The talk will explain why pdCIF needs to be integrated into all aspects of powder diffraction, starting at initial data collection and why it should serve as the basis for the next generation of structure determination software.
NIST, Gaithersburg, MD, USA