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Updated: Jul 25, 2025

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder
Yizhi Xu1, Michał L Chodkiewicz1, Magdalena Woińska1
1Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl.
Abstract:
The application of Hirshfeld atom refinement (HAR) fragmentation is demonstrated for the refinement of metal-organic framework (MOF) crystal structures. The presented method enables anisotropic refinement of imidazolate hydrogen atoms, as well as complex analysis of solvent disorder within MOF pores. The data used were derived from standard resolution in-house single crystal X-ray diffraction measurements, demonstrating that high quality structural analysis of MOFs no longer requires access to neutron or synchrotron facilities.
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