H-Atom Assignment and Sb-O Bonding of [Mes3SbOH][O3SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement.
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DOI: 10.1021/acs.inorgchem.1c02229
Abstract: Neutron wavelength-resolved Laue diffraction experiments permit accurate refinement of the H-atom positions and anisotropic displacement parameters of [Mes3SbOH][O3SPh]. A multipole-based charge density refinement and a topological analysis of the refined electron density were also performed.… read more here.
Keywords: hirshfeld atom; mes3sboh o3sph; diffraction; refinement ... See more keywords
Fragmentation and transferability in Hirshfeld atom refinement
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DOI: 10.1107/s2052252522000690
Abstract: Hirshfeld atom refinement (HAR) combined with fragmentation and atomic density transferability was tested on various systems, both polymeric and disordered. HAR was significantly faster with these adjustments, reducing computational time for larger systems with only… read more here.
Keywords: fragmentation transferability; hirshfeld atom; transferability hirshfeld; atom refinement ... See more keywords
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
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DOI: 10.1107/s2052252522006662
Abstract: Accurate crystal structures of H2O, D2O and mixed (50%H2O/50%D2O) ice VI obtained by Hirshfeld atom refinement (HAR) of high-pressure single-crystal synchrotron and laboratory X-ray diffraction data are presented. It was possible to obtain O—H bond… read more here.
Keywords: atom refinement; hirshfeld atom; accurate crystal; ray diffraction ... See more keywords