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

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dc.abstract.enThe 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.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorArhangelskis, Mihails
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorTopić, Filip
dc.contributor.authorBrekalo, Ivana
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorWoińska, Magdalena
dc.contributor.authorChodkiewicz, Michał
dc.contributor.authorXu, Yizhi
dc.date.accessioned2024-01-25T03:28:28Z
dc.date.available2024-01-25T03:28:28Z
dc.date.issued2023
dc.description.financeŚrodki finansowe, o których mowa w art. 365 pkt. 2 ustawy
dc.description.number57
dc.description.volume59
dc.identifier.doi10.1039/D3CC01369C
dc.identifier.issn1359-7345
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/108523
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2023/CC/D3CC01369C
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Communications
dc.relation.pages8799-8802
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleHirshfeld atom refinement of metal–organic frameworks for accurate positioning of hydrogen atoms and disorder analysis
dc.typeJournalArticle
dspace.entity.typePublication