Please use this identifier to cite or link to this item:
Title: On the temperature dependence of H-Uiso in the riding hydrogen model
Authors: Lübben, J
Volkmann, C
Grabowsky, S
Edwards, AJ
Morgenroth, W
Fabbiani, FPA
Sheldrick, GM
Dittrich, B
Keywords: Hydrogen
Neutron diffraction
X-ray detection
Synchrotron radiation
Experiment planning
Issue Date: Jul-2014
Publisher: Acta Crystallographica
Citation: Lubben, 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, 70(4), 309-316. doi:10.1107/S2053273314010626
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. © International Union of Crystallography
Gov't Doc #: 7104
ISSN: 2053-2733
Appears in Collections:Journal Articles

Files in This Item:
There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.