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Cis/trans isomers of PtX2L2 (X = halogen, L = neutral ligand); the crystal structure of trans-dichlorobis(dimethyl sulfide) platinum(II) and the pressure dependence of its unit-cell dimensions

Hansson, Christian LU ; Carlson, Stefan LU ; Giveen, D ; Johansson, M ; Yong, S and Oskarsson, Åke LU (2006) In Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials 62(3). p.474-479
Abstract
trans-PtCl2(dms)(2) (dms is dimethyl sulfide) crystallizes in the space group P2(1)/n and adopts the molecular point group C-i, which is the most frequently occurring point group for trans-PtX2L2 complexes (78%), as observed in the Cambridge Structural Database (CSD; 2005 release), followed by C-1 (16%). Density functional theory calculations show that the observed geometry for trans- PtCl2(dms)(2) has slightly higher energy than the most favorable geometry in the point group C-2h, but this geometry would require a space group that hampers close packing, thus showing that intermolecular forces determine the point group for the title compound. High-pressure powder diffraction studies of trans-PtCl2(dms)(2) show no phase transformation up to... (More)
trans-PtCl2(dms)(2) (dms is dimethyl sulfide) crystallizes in the space group P2(1)/n and adopts the molecular point group C-i, which is the most frequently occurring point group for trans-PtX2L2 complexes (78%), as observed in the Cambridge Structural Database (CSD; 2005 release), followed by C-1 (16%). Density functional theory calculations show that the observed geometry for trans- PtCl2(dms)(2) has slightly higher energy than the most favorable geometry in the point group C-2h, but this geometry would require a space group that hampers close packing, thus showing that intermolecular forces determine the point group for the title compound. High-pressure powder diffraction studies of trans-PtCl2(dms)(2) show no phase transformation up to 8.0 GPa. The bulk modulus is 8.1 ( 6) GPa and the pressure derivative 8.1 (4). In the CSD, the number of cis- and trans-PtX2L2 compounds are almost equal, viz. 156 cis and 160 trans compounds, showing no preference for either isomer in the solid state. (Less)
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publication status
published
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in
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials
volume
62
issue
3
pages
474 - 479
publisher
Wiley-Blackwell
external identifiers
  • wos:000237552600012
  • scopus:33744814053
ISSN
2052-5206
DOI
10.1107/S0108768106004629
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Max-laboratory (011012005), Organic chemistry (S/LTH) (011001240)
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4a94f855-f188-4e33-81ec-d3ec5ea49dd0 (old id 409919)
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2016-04-01 17:00:58
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2019-12-04 05:31:06
@article{4a94f855-f188-4e33-81ec-d3ec5ea49dd0,
  abstract     = {trans-PtCl2(dms)(2) (dms is dimethyl sulfide) crystallizes in the space group P2(1)/n and adopts the molecular point group C-i, which is the most frequently occurring point group for trans-PtX2L2 complexes (78%), as observed in the Cambridge Structural Database (CSD; 2005 release), followed by C-1 (16%). Density functional theory calculations show that the observed geometry for trans- PtCl2(dms)(2) has slightly higher energy than the most favorable geometry in the point group C-2h, but this geometry would require a space group that hampers close packing, thus showing that intermolecular forces determine the point group for the title compound. High-pressure powder diffraction studies of trans-PtCl2(dms)(2) show no phase transformation up to 8.0 GPa. The bulk modulus is 8.1 ( 6) GPa and the pressure derivative 8.1 (4). In the CSD, the number of cis- and trans-PtX2L2 compounds are almost equal, viz. 156 cis and 160 trans compounds, showing no preference for either isomer in the solid state.},
  author       = {Hansson, Christian and Carlson, Stefan and Giveen, D and Johansson, M and Yong, S and Oskarsson, Åke},
  issn         = {2052-5206},
  language     = {eng},
  number       = {3},
  pages        = {474--479},
  publisher    = {Wiley-Blackwell},
  series       = {	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials },
  title        = {Cis/trans isomers of PtX2L2 (X = halogen, L = neutral ligand); the crystal structure of trans-dichlorobis(dimethyl sulfide) platinum(II) and the pressure dependence of its unit-cell dimensions},
  url          = {http://dx.doi.org/10.1107/S0108768106004629},
  doi          = {10.1107/S0108768106004629},
  volume       = {62},
  year         = {2006},
}