Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2?6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors

New structure determinations of CuCl2?2H2O and NiCl2?6H2O are reported from 100 K X-ray diffraction experiments using both Mo K? Cu radiation. Combined density functional theory (ORCA) non-spherical atomic scattering factor (NoSpherA2) computations enabled Hirshfeld atom refinements (HAR) custom factors based on accurately polarized electron densities. The water hydrogen atoms could be positionally refined resulting in distinctly longer O–H bond lengths than those previous experiments, but good agreement with legacy neutron studies. Anisotropic displacement were employed, for the first time these compounds by any technique. outcomes different sources this new HAR method compared, precision H-atom evaluated where possible.