mer-Trichloridotris(tetrahydrothiophene-κS)-iridium(III): preparation and comparison with other mer trichloridotris(tetrahydrothiophene-κS)metal complexes

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dc.contributorVirginia Techen
dc.contributor.authorBrown, Loren C.en
dc.contributor.authorDuChane, Christine M.en
dc.contributor.authorMerola, Joseph S.en
dc.contributor.departmentChemistryen
dc.date.accessioned2017-03-28T17:31:56Zen
dc.date.available2017-03-28T17:31:56Zen
dc.date.issued2016-08-09en
dc.description.abstractThe title complex, [IrCl₃(C₄H₈S)₃], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a di­chloro­methane solution and analyzed by single-crystal X-ray diffraction at 100 K. The title complex is isotypic with mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)rhodium(III). However, the orientation of the tetra­hydro­thio­phene rings is different from an earlier report of mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) deposited in the Cambridge Structural Database. The IrS₃Cl₃ core shows a nearly octa­hedral structure with various bond angles within 1-2° of the perfect 90 or 180° expected for an octa­hedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octa­hedral metal tris-tetra­hydro­thio­phene compounds previously structurally characterized. DFT calculations were performed, which indicate the mer isomer is significantly lower in energy than the fac isomer by 50.1 kJ mol⁻¹, thereby accounting for all compounds in the CSD being of the mer geometry. Powder X-ray diffraction of the bulk material showed that the preparation method yielded only the isomorph reported in this communication.en
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1107/S2056989016012883en
dc.identifier.issue9en
dc.identifier.urihttp://hdl.handle.net/10919/76706en
dc.identifier.volume72en
dc.language.isoen_USen
dc.publisherInternational Union of Crystallographyen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectcrystal structureen
dc.subjectiridiumen
dc.subjecttetrahydrothiopheneen
dc.subjectconformers.en
dc.titlemer-Trichloridotris(tetrahydrothiophene-κS)-iridium(III): preparation and comparison with other mer trichloridotris(tetrahydrothiophene-κS)metal complexesen
dc.title.serialActa Crystallographica Section Een
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
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