What makes a crystal structure report valid?

Abstract

Single crystal X-ray crystallography has developed into a unique, highly automated and accessible tool to obtain detailed information on molecular structures. Proper archival makes that referees, readers and users of the results of reported crystal structures no longer need to depend solely on the expertise of the analyst, often a non-professional crystallographer, who did the reported study. Deposited computer readable data should allow for an independent structure analysis, validation of the author’s interpretation of the experimental data and use of those data for follow-up research. This paper summarises what is needed for proper validation and archival. The difference between valid and value is discussed. As an example, the deposited data associated with the molecular structure determination of a guest molecule soaked into a MOF, based on the Crystalline Sponge Method, are analysed.