On the temperature dependence of H-Uiso in the riding hydrogen model

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dc.contributor.authorLübben, Jen_AU
dc.contributor.authorVolkmann, Cen_AU
dc.contributor.authorGrabowsky, Sen_AU
dc.contributor.authorEdwards, AJen_AU
dc.contributor.authorMorgenroth, Wen_AU
dc.contributor.authorFabbiani, FPAen_AU
dc.contributor.authorSheldrick, GMen_AU
dc.contributor.authorDittrich, Ben_AU
dc.date.accessioned2016-09-15T02:00:51Zen_AU
dc.date.available2016-09-15T02:00:51Zen_AU
dc.date.issued2014-07en_AU
dc.date.statistics2016-09-15en_AU
dc.description.abstractThe temperature dependence of H-Uiso in N-acetyl-L-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-Uiso below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for this study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found. © International Union of Crystallographyen_AU
dc.identifier.citationLubben, J., Volkmann, C., Grabowsky, S., Edwards, A., Morgenroth, W., Fabbiani, F. P. A., Sheldrick, G. M., & Dittrich, B. (2014). On the temperature dependence of H-Uiso in the riding hydrogen model. Acta Crystallographica Section A: Foundations and Advances, 70(4), 309-316. doi:10.1107/S2053273314010626en_AU
dc.identifier.govdoc7104en_AU
dc.identifier.issn2053-2733en_AU
dc.identifier.issue4en_AU
dc.identifier.journaltitleActa Crystallographica Section A: Foundations and Advancesen_AU
dc.identifier.pagination309-316en_AU
dc.identifier.urihttp://dx.doi.org/10.1107/S2053273314010626en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7522en_AU
dc.identifier.volume70en_AU
dc.language.isoenen_AU
dc.publisherActa Crystallographicaen_AU
dc.subjectHydrogenen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectX-ray detectionen_AU
dc.subjectSynchrotron radiationen_AU
dc.subjectElectronsen_AU
dc.subjectExperiment planningen_AU
dc.titleOn the temperature dependence of H-Uiso in the riding hydrogen modelen_AU
dc.typeJournal Articleen_AU
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