Practical suggestions for better crystal structures

Abstract

X-ray crystallography is one of the most popular analytical methods, and with the advent of area detectors in the 1990s single crystal X-ray structure determination has become commonplace. Initially, the method was reserved for the expert, but hard- and software improvements of the last couple of decades have enabled scientists who are not formally trained in crystallography to determine crystal structures as well. This has led to an explosion of the number of crystal structures and, unfortunately, also of the number of incorrect structures submitted to scientific journals. It is evident that (semi)automated structure determination works only for routine structures. In more complex cases, such as structures with disorders, pseudo-symmetry or twinning, crystallographic knowledge, refinement skills and experience are still vital for obtaining high-quality, publication-grade crystal structures. This article is meant to offer a few suggestions to scientists who are using crystallography as part of their research, as an ancillary-science so to speak, hoping to help improve the quality of their crystal structures.