In:
Chemical Communications, Royal Society of Chemistry (RSC), Vol. 59, No. 57 ( 2023), p. 8799-8802
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.
Type of Medium:
Online Resource
ISSN:
1359-7345
,
1364-548X
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1472881-3
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