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Figure 3
(a) Crystal structure viewed along the c axis with the superimposed difference Fourier map represented as isosurfaces 2σ [ΔV(r)] (white) and 3σ [ΔV(r)] (purple) with visible hydrogen positions after the dynamical refinement. Residual potential and structure obtained after the dynamical refinement of the structure including (b) only the non-disordered hydrogen sites (blue) and (c) with all hydrogen sites. (d) Crystal structure viewed along [001] with the superimposed difference Fourier map from the kinematical refinement.

IUCrJ
Volume 8| Part 1| January 2021| Pages 116-123
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520015626