Tris[ N, N-bis-(3,5-di- tert-butyl-benz-yl)di-thio-carbamato-κ2 S, S']-μ3-sulfido-tris-μ2-disulfido- triangulo-trimolybdenum(IV) iodide

Yueli Chen; Bo Wang; Patricia Fontenot; James P Donahue

doi:10.1107/S2414314620009396

Tris[ N, N-bis-(3,5-di- tert-butyl-benz-yl)di-thio-carbamato-κ² S, S']-μ₃-sulfido-tris-μ₂-disulfido- triangulo-trimolybdenum(IV) iodide

IUCrdata. 2020 Jul 17;5(Pt 7):x200939. doi: 10.1107/S2414314620009396. eCollection 2020 Jul.

Authors

Yueli Chen¹, Bo Wang², Patricia Fontenot², James P Donahue²

Affiliations

¹ Department of Chemistry, University of Pennsylvania, 231 S. 34 Street, Philadelphia, PA 19104-6323, USA.
² Department of Chemistry, Tulane University, 6400 Freret Street, New Orleans, Louisiana 70118-5698, USA.

Abstract

The title compound, [Mo₃(C₃₁H₄₆NS₂)₃S₇]I, crystallizes on a threefold rotational axis in P31c (space group No. 159). The [Mo₃S₇(S₂CN(CH₂C₆H₃-3,5- ^t Bu₂)₂)₃]⁺ cations are arrayed in sheets in the ab plane with inter-ligand hydro-phobic inter-actions between tert-butyl groups guiding the packing arrangement. These cations form stacks parallel to the c axis with a separating distance of 10.9815 (6) Å (the c axis length) between the Mo₃ centroids. On the underside of the cluster, opposite the μ₃-S^2- ligand, the iodide counteranion forms close contacts of 3.166 (2) Å with the sulfur atoms of the μ₂-S₂ ^2- ligands. These contacts are less than the sum of the van der Waals radii of the atoms (1.8 and 2.1 Å for S and I, respectively), thus indicating an appreciable degree of covalency to the [Mo₃S₇(S₂CN(CH₂C₆H₃-3,5- ^t Bu₂)₂)₃]⁺⋯I^- inter-actions.

Keywords: bulky dithiocarbamate anion; crystal structure; dispersion forces; molybdenum-sulfide cluster.

Grants and funding

Funding for this research was provided by: National Science Foundation, Directorate for Mathematical and Physical Sciences (grant No. DMR 1460637); Louisiana Board of Regents (grant No. LEQSF-(2002-03)-ENH-TR-67).