A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray diffraction data

Abstract

This article focuses on a specific real-space methodology for solving and refining molecular organic crystal structures, developed by the authors and collaborators. It outlines a practical route from polycrystalline samples to refined crystal structures, emphasizing efficient global optimization by DASH and the robust refinement capabilities of TOPAS. The approach prioritizes laboratory-to-laboratory reproducibility via a standardized workflow that addresses key challenges in molecular organic crystal structure determination.