@article{gledocs_11858_6723,
author = {Lübben, Jens and Volkmann, Christian and Grabowsky, Simon and Edwards, Alison and Morgenroth, Wolfgang and Fabbiani, Francesca P. A. and Sheldrick, George M. and Dittrich, Birger},
title = {On the temperature dependence of H-U iso in the riding hydrogen model},
year = {2014},
volume = {70},
number = {4},
pages = {309-316},

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.},
note = { \url {http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/6723}},
}