cis-trans Isomers of PtX4L2 (X=halogen and L=neutral ligand): trans -bis(dimethyl sulfide)tetraiodidoplatinum(IV)
(2008) In Acta Crystallographica. Section C: Crystal Structure Communications 64. p.40-42- Abstract
- The octahedral title complex, [PtI4(C2H6S)2] or trans PtI4(dms)2 (dms is dimethylsulfide), crystallizes in the monoclinic space group P21/n (Z=2) with molecular symmetry Ci, which is the most frequently occurring point group for trans-PtX4L2[56%, 28 structures in the Cambridge Structural Database (CSD) [Allen, 2002, Acta Cryst B58, 380-388]] followed by C1 (22%, 11 structures). The complexes form a puckered pseudo-hexagonal layer in the (10-1) plane, and the layers are stacked with an interplanar distance of 7.10 Å. Density functional theory (DFT) calculations on an isolated complex with the observed parameters as a starting structure converged to C2h. Constraints to Ci on the observed geometry give 3-4 kJ mol-1 higher energy compared with... (More)
- The octahedral title complex, [PtI4(C2H6S)2] or trans PtI4(dms)2 (dms is dimethylsulfide), crystallizes in the monoclinic space group P21/n (Z=2) with molecular symmetry Ci, which is the most frequently occurring point group for trans-PtX4L2[56%, 28 structures in the Cambridge Structural Database (CSD) [Allen, 2002, Acta Cryst B58, 380-388]] followed by C1 (22%, 11 structures). The complexes form a puckered pseudo-hexagonal layer in the (10-1) plane, and the layers are stacked with an interplanar distance of 7.10 Å. Density functional theory (DFT) calculations on an isolated complex with the observed parameters as a starting structure converged to C2h. Constraints to Ci on the observed geometry give 3-4 kJ mol-1 higher energy compared with C2h. DFT calculations on [PtCl4(PzH)2] (PzH is pyrazole), reported in the CSD in both the cis and trans forms, show an energy difference of 21 kJ mol-1 in favour of the trans complex. A CSD search for PtX4L2-type complexes, where X is a halogen and L is a ligand with a donor atom from group 14, 15 or 16, indicated a preferred trans geometrical arrangement, with a total fraction of 68%. The dominating crystal packing operators for the trans complexes are an inversion centre combined with a screw axis/glide plane (48%), followed by an inversion centre alone (28 %). (Less)
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- author
- van Rensburg, J. Marthinus Janse ; Oskarsson, Åke LU and Roodt, Andreas
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- data mining, platinum complexes, crystallography
- in
- Acta Crystallographica. Section C: Crystal Structure Communications
- volume
- 64
- pages
- 40 - 42
- publisher
- International Union of Crystallography
- external identifiers
-
- wos:000252881500016
- scopus:38749103542
- pmid:18216436
- ISSN
- 0108-2701
- DOI
- 10.1107/S0108270107060799
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Organic chemistry (S/LTH) (011001240)
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- 42ec4aed-1e2f-48f7-918c-40dc60a19823 (old id 937975)
- date added to LUP
- 2016-04-01 15:03:10
- date last changed
- 2022-03-22 03:19:50
@article{42ec4aed-1e2f-48f7-918c-40dc60a19823,
abstract = {{The octahedral title complex, [PtI4(C2H6S)2] or trans PtI4(dms)2 (dms is dimethylsulfide), crystallizes in the monoclinic space group P21/n (Z=2) with molecular symmetry Ci, which is the most frequently occurring point group for trans-PtX4L2[56%, 28 structures in the Cambridge Structural Database (CSD) [Allen, 2002, Acta Cryst B58, 380-388]] followed by C1 (22%, 11 structures). The complexes form a puckered pseudo-hexagonal layer in the (10-1) plane, and the layers are stacked with an interplanar distance of 7.10 Å. Density functional theory (DFT) calculations on an isolated complex with the observed parameters as a starting structure converged to C2h. Constraints to Ci on the observed geometry give 3-4 kJ mol-1 higher energy compared with C2h. DFT calculations on [PtCl4(PzH)2] (PzH is pyrazole), reported in the CSD in both the cis and trans forms, show an energy difference of 21 kJ mol-1 in favour of the trans complex. A CSD search for PtX4L2-type complexes, where X is a halogen and L is a ligand with a donor atom from group 14, 15 or 16, indicated a preferred trans geometrical arrangement, with a total fraction of 68%. The dominating crystal packing operators for the trans complexes are an inversion centre combined with a screw axis/glide plane (48%), followed by an inversion centre alone (28 %).}},
author = {{van Rensburg, J. Marthinus Janse and Oskarsson, Åke and Roodt, Andreas}},
issn = {{0108-2701}},
keywords = {{data mining; platinum complexes; crystallography}},
language = {{eng}},
pages = {{40--42}},
publisher = {{International Union of Crystallography}},
series = {{Acta Crystallographica. Section C: Crystal Structure Communications}},
title = {{cis-trans Isomers of PtX4L2 (X=halogen and L=neutral ligand): trans -bis(dimethyl sulfide)tetraiodidoplatinum(IV)}},
url = {{http://dx.doi.org/10.1107/S0108270107060799}},
doi = {{10.1107/S0108270107060799}},
volume = {{64}},
year = {{2008}},
}