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Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms

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cris.lastimport.scopus2024-02-12T20:18:13Z
dc.abstract.enA comparison of five X-ray structures of transition-metal-bound hydride complexes, successfully refined using Hirshfeld Atom Refinement (HAR) against low resolution X-ray diffraction data (including the positions and ADPs of all hydrogen atoms), with neutron structures shows that using aspherical atomic scattering factors instead of spherical ones results in systematic elongation of metal-hydrogen bonds, which in the case of the highest-quality data leads to excellent agreement of the X-ray and the neutron-derived bond lengths.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorWoińska, Magdalena
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorChodkiewicz, Michał
dc.date.accessioned2024-01-26T11:03:23Z
dc.date.available2024-01-26T11:03:23Z
dc.date.copyright2021-03-26
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number30
dc.description.versionFINAL_PUBLISHED
dc.description.volume57
dc.identifier.doi10.1039/D0CC07661A
dc.identifier.issn1359-7345
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123522
dc.identifier.weblinkhttps://doi.org/10.1039/D0CC07661A
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Communications
dc.relation.pages3652-3655
dc.rightsCC-BY-NC
dc.sciencecloudnosend
dc.titleTowards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms
dc.typeJournalArticle
dspace.entity.typePublication