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Figure 3
Typical dependencies of geometrical parameters on data resolution and electron density model refined against X-ray and neutron data for: (a) the C1—C1 bond length, (b) the O2—C1—O1 valence angle, (c) the O3—H2 and (d) H1—O3 bond lengths. Neutron data and results of periodic DFT calculations are given for the purpose of reference.

IUCrJ
Volume 7| Part 5| September 2020| Pages 920-933
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520010441