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Figure 8
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 (dmin = 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 [\sum _{i = 1}^m ({y_i^{\rm x} - y_i^{\rm n}} )/m], and the RMSD is defined as [[\sum _{i = 1}^{m}({y}_{i}^{\rm x}-{y}_{i}^{\rm n})^{2}/m]^{1/2}] where yin is the reference value from neutron diffraction and yix the value from refinement with X-ray data.

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ISSN: 2053-2733
Volume 76| Part 1| January 2020| Pages 92-109
https://doi.org/10.1107/S2053273319015304
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