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. Acta Crystallographica Section A Foundations and Advances, 70(4), pp. 309-316. International Union of Crystallography 10.1107/S2053273314010626
![]() |
Text
026_Luebben2014_ActaCrystA.pdf - Published Version Restricted to registered users only Available under License Publisher holds Copyright. Download (582kB) |
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.
Item Type: |
Journal Article (Original Article) |
---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Grabowsky, Simon |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
2053-2733 |
Publisher: |
International Union of Crystallography |
Language: |
English |
Submitter: |
Simon Grabowsky |
Date Deposited: |
05 Feb 2020 16:09 |
Last Modified: |
05 Dec 2022 15:35 |
Publisher DOI: |
10.1107/S2053273314010626 |
BORIS DOI: |
10.7892/boris.138475 |
URI: |
https://boris.unibe.ch/id/eprint/138475 |