Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

20 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The application of Hirshfeld atom refinement (HAR) fragmentation method 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.


metal-organic frameworks
Hirshfeld atom refinement
X-ray diffraction

Supplementary materials

Supporting information
Description of experimental and computational methods, parameters of refined structures, results of periodic DFT calculations.


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