title: mer-Tri-chlorido-tris-(tetra-hydro-thio-phene-κS)iridium(III): preparation and comparison with othermer-tri-chlorido-tris-(tetra-hydro-thio-phene-κS)metal complexes.
abstract: The title complex, [IrCl3(C4H8S)3], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a di-chloro-methane solution and analyzed by single-crystal X-ray diffraction at 100 K. The title complex is isotypic withmer-tri-chlorido-tris-(tetra-hydro-thio-phene-κS)rhodium(III). However, the orientation of the tetra-hydro-thio-phene rings is different from an earlier report ofmer-tri-chlorido-tris-(tetra-hydro-thio-phene-κS)iridium(III) deposited in the Cambridge Structural Database. The IrS3Cl3core shows a nearly octa-hedral structure with various bond angles within 1-2° of the perfect 90 or 180° expected for an octa-hedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octa-hedral metal tris-tetra-hydro-thio-phene compounds previously structurally characterized. DFT calculations were performed, which indicate themerisomer is significantly lower in energy than thefacisomer by 50.1 kJ mol-1, thereby accounting for all compounds in the CSD being of themergeometry. Powder X-ray diffraction of the bulk material showed that the preparation method yielded only the isomorph reported in this communication.
authors.affiliation: Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA.
authors.forename: Loren C
authors.initials: LC
authors.lastname: Brown
authors.affiliation: Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA.
authors.forename: Christine M
authors.initials: CM
authors.lastname: DuChane
authors.affiliation: Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA.
authors.forename: Joseph S
authors.initials: JS
authors.lastname: Merola
keywords: conformers; crystal structure; iridium; tetra­hydro­thio­phene