Refinement of K[HgI₃]·H₂O using non-spherical atomic form factors.

ABSTRACT: The crystal structure model for potassium tri-iodido-mercurate(II) monohydrate, K[HgI₃]·H₂O, based on single-crystal data, was reported 50 years ago [Nyqvist & Johansson (1971 ▸). Acta Chem. Scand. 25, 1615-1629]. We have now redetermined this structure with X-ray diffraction data at 0.70 Å resolution collected at 153 K using Ag Kα radiation. Combined quantum mechanical methods (ORCA) and computation of non-spherical scattering form factors (NoSpherA2) allowed the refinement of the shape of the water mol-ecule with anisotropic H atoms, despite the presence of heavy elements in the crystal. The refined shape of the water mol-ecule via this Hirshfeld refinement is close to that determined for liquid water by neutron diffraction

SUBMITTER: Chocolatl Torres M 

PROVIDER: S-EPMC8382053 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature