pdCIF and the messy world of real data - B. H. Toby
Channel: International Union of Crystallography
Date: 15/10/2013

Powder diffraction may well be the impoverished cousin of single crystal diffraction, but for many materials and measurements there is no other choice; structural analyses have been performed from powders for materials ranging from simple salts to proteins. Many other types of material characterizations can be performed with powder diffraction. Excellent instruments are available that measure powder diffraction in different ways, depending on the needs of the study and the type of illumination source. Successful modeling requires that data be kept in a form close to the original measurement, which creates complexity for a powder CIF dictionary (pdCIF).  It has been nearly 15 years since the initial pdCIF dictionary was completed and the successes and failures of pdCIF will be considered.