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

Yizhi Xu; Michał L. Chodkiewicz; Magdalena Woińska; Damian Trzybiński; Ivana Brekalo; Filip Topić; Krzysztof Woźniak; Mihails Arhangelskis

doi:10.1039/D3CC01369C

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

Yizhi Xu,

^a Michał L. Chodkiewicz,

^a Magdalena Woińska,

^a Damian Trzybiński,

^b Ivana Brekalo,

^c Filip Topić,

^d Krzysztof Woźniak

*^a and Mihails Arhangelskis

*^a

Author affiliations

* Corresponding authors

^a Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland
E-mail: kwozniak@chem.uw.edu.pl, m.arhangelskis@uw.edu.pl

^b Biological and Chemical Research Centre, University of Warsaw, 101 Żwirki i Wigury Street, 02-089 Warsaw, Poland

^c Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia

^d Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal H3A 0B8, Canada

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.

This article is part of the themed collection: Chemical Communications HOT Articles 2023

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DOI: https://doi.org/10.1039/D3CC01369C
Article type: Communication
Submitted: 20 Mar 2023
Accepted: 13 Jun 2023
First published: 19 Jun 2023

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Chem. Commun., 2023,59, 8799-8802

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

Y. Xu, M. L. Chodkiewicz, M. Woińska, D. Trzybiński, I. Brekalo, F. Topić, K. Woźniak and M. Arhangelskis, Chem. Commun., 2023, 59, 8799 DOI: 10.1039/D3CC01369C

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Chemical Communications

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

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