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Figure 6
Temperature dependence of UisoH/UeqX ratios obtained with the TLS+INV approach. The results are in very good agreement with those from our earlier study (Lübben et al., 2014BB28) reporting neutron and TLS+ONIOM results. Note: H atoms with the invariom name H1c[1c1h1h] are disordered and therefore appear larger when compared with the TLS+INV model. The H atom with the invariom name H1o[1c] is involved in hydrogen bonding, which is not accounted for in the TLS+INV model. Therefore, its UisoH/UeqX ratio is systematically larger.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 48| Part 6| December 2015| Pages 1785-1793
doi:10.1107/S1600576715018075
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