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On the temperature dependence of H-U iso in the riding hydrogen model

Lübben, Jens
Volkmann, Christian
Grabowsky, Simon
Edwards, Alison
Morgenroth, Wolfgang
Fabbiani, Francesca P. A.
Sheldrick, George M.
Dittrich, Birger
Journal: Acta Crystallographica Section A Foundations and Advances; 704; 2014; p. 309 - 316
DOI: https://doi.org/10.1107/S2053273314010626
Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger, 2014: On the temperature dependence of H-U iso in the riding hydrogen model. In: Acta Crystallographica Section A Foundations and Advances, Band 70, 309 - 316, DOI 10.1107/S2053273314010626.
 
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  • Abstract
The 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.
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