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. 2020 Jan 1;76(Pt 1):92–109. doi: 10.1107/S2053273319015304

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© Barbara Gruza et al. 2020

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

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The mean error (ME) and the root-mean-square difference (RMSD) of the X—H bond lengths (Å) for structure refinements with experimental (xSFex) or theoretical (xSFth) X-ray diffraction data sets truncated to various resolutions (d _min = 0.8, 0.6, 0.4 Å) using various scattering models (xIAM, xTAAM) and sets of refined parameters (options 3 or 4). The statistics were computed with reference to values from neutron diffraction collected from the carbamazepine crystal. The ME is defined as , and the RMSD is defined as where is the reference value from neutron diffraction and the value from refinement with X-ray data.

Inline graphic — The mean error (ME) and the root-mean-square difference (RMSD) of the X—H bond lengths (Å) for structure refinements with experimental (xSFex) or theoretical (xSFth) X-ray diffraction data sets truncated to various resolutions (d _min = 0.8, 0.6, 0.4 Å) using various scattering models (xIAM, xTAAM) and sets of refined parameters (options 3 or 4). The statistics were computed with reference to values from neutron diffraction collected from the carbamazepine crystal. The ME is defined as , and the RMSD is defined as where is the reference value from neutron diffraction and the value from refinement with X-ray data.