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Figure 6
Values of chloride anion charges (e) in studied crystals according to different methods: q – charge computed directly from Pval parameters of the multipolar model (MM) obtained from UBDB modelling (UBDB) or from refinements against either experimental (Exp.) or theoretical (Theo.) structure factors with the use of ionic (Cl−) or neutral (Cl0) radial scattering functions for chloride; Q – charge computed from integration over atomic basins of crystal electron densities from various multipolar models or directly from periodic quantum mechanical calculations. (opt) – results from periodic calculations with geometry optimization.

IUCrJ
Volume 5| Part 4| July 2018| Pages 449-469
ISSN: 2052-2525
https://doi.org/10.1107/S2052252518006346