Useful practices in single crystal diffraction analysis of reticular structures

Abstract

Single crystal diffraction analysis remains the gold standard for the three-dimensional atomic structure characterization of framework materials such as metal–organic frameworks, covalent organic frameworks, zeolites, and many others. Despite many leaps in automation and user-friendliness, crystal structure determination using X-ray and electron diffraction continues to require adequate education, expertise, and a critical mindset, which have not been replaceable by informatic tools. This contribution aims at overviewing useful practices and tips for dealing with recurring cases, where routine procedures fail and emerging structural scientists might feel lost or too reliant on pre-defined procedures. Each section is dedicated to a specific subject within the crystallographic practice and provides advice to avoid common practical and conceptual pitfalls, thereby making the crystallographic analysis more accurate and promoting the long-lasting value of its results.