Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors
The crystal structure model for potassium triiodidomercurate(II) monohydrate, K[HgI(3)]·H(2)O, 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...
Published in: | Acta Crystallographica Section E Crystallographic Communications |
---|---|
Main Authors: | , , |
Format: | Text |
Language: | English |
Published: |
International Union of Crystallography
2021
|
Subjects: | |
Online Access: | http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382053/ https://doi.org/10.1107/S2056989021005582 |
id |
ftpubmed:oai:pubmedcentral.nih.gov:8382053 |
---|---|
record_format |
openpolar |
spelling |
ftpubmed:oai:pubmedcentral.nih.gov:8382053 2023-05-15T17:53:44+02:00 Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors Chocolatl Torres, Misael Bernès, Sylvain Salazar Kuri, Ulises 2021-06-04 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382053/ https://doi.org/10.1107/S2056989021005582 en eng International Union of Crystallography http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382053/ http://dx.doi.org/10.1107/S2056989021005582 © Chocolatl Torres et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. CC-BY Acta Crystallogr E Crystallogr Commun Research Communications Text 2021 ftpubmed https://doi.org/10.1107/S2056989021005582 2021-09-12T00:22:43Z The crystal structure model for potassium triiodidomercurate(II) monohydrate, K[HgI(3)]·H(2)O, 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 molecule with anisotropic H atoms, despite the presence of heavy elements in the crystal. The refined shape of the water molecule via this Hirshfeld refinement is close to that determined for liquid water by neutron diffraction experiments. Moreover, the Laplacian of the electron density clearly shows how electron density accumulates along the O—H σ-valence bonds in the water molecule. Text Orca PubMed Central (PMC) Acta Crystallographica Section E Crystallographic Communications 77 7 681 685 |
institution |
Open Polar |
collection |
PubMed Central (PMC) |
op_collection_id |
ftpubmed |
language |
English |
topic |
Research Communications |
spellingShingle |
Research Communications Chocolatl Torres, Misael Bernès, Sylvain Salazar Kuri, Ulises Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
topic_facet |
Research Communications |
description |
The crystal structure model for potassium triiodidomercurate(II) monohydrate, K[HgI(3)]·H(2)O, 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 molecule with anisotropic H atoms, despite the presence of heavy elements in the crystal. The refined shape of the water molecule via this Hirshfeld refinement is close to that determined for liquid water by neutron diffraction experiments. Moreover, the Laplacian of the electron density clearly shows how electron density accumulates along the O—H σ-valence bonds in the water molecule. |
format |
Text |
author |
Chocolatl Torres, Misael Bernès, Sylvain Salazar Kuri, Ulises |
author_facet |
Chocolatl Torres, Misael Bernès, Sylvain Salazar Kuri, Ulises |
author_sort |
Chocolatl Torres, Misael |
title |
Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
title_short |
Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
title_full |
Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
title_fullStr |
Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
title_full_unstemmed |
Refinement of K[HgI(3)]·H(2)O using non-spherical atomic form factors |
title_sort |
refinement of k[hgi(3)]·h(2)o using non-spherical atomic form factors |
publisher |
International Union of Crystallography |
publishDate |
2021 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382053/ https://doi.org/10.1107/S2056989021005582 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Acta Crystallogr E Crystallogr Commun |
op_relation |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382053/ http://dx.doi.org/10.1107/S2056989021005582 |
op_rights |
© Chocolatl Torres et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
op_rightsnorm |
CC-BY |
op_doi |
https://doi.org/10.1107/S2056989021005582 |
container_title |
Acta Crystallographica Section E Crystallographic Communications |
container_volume |
77 |
container_issue |
7 |
container_start_page |
681 |
op_container_end_page |
685 |
_version_ |
1766161446924713984 |