Research Article: Tris(tetra­butyl­ammonium) hexa­kis­(tert-butane­thiol­ato-κS)hepta-μ3-chlorido-μ3-sulfido-hexa­molybdate dihydrate

Date Published: March 01, 2012

Publisher: International Union of Crystallography

Author(s): Pavel A. Petrov, Dmitry Yu. Naumov, Sergey N. Konchenko.


The octa­hedral cluster core of the anion in the structure of the title compound, (C16H36N)3[Mo6(C4H9S)6(μ3-Cl)7(μ3-S)]·2H2O, has -3 site symmetry. Two μ3-Cl atoms fully occupy positions in the cluster core, while the remaining six positions are statistically occupied by Cl and S atoms in a 1:5 ratio. The fully occupied Cl-atom positions are located on sites with 3 symmetry, and the N atom of tetra­butyl­ammonium cation is located on a site with 2 symmetry. The structure contains also two disordered solvent water mol­ecules, one of which is located on a threefold rotation axis and the other in a general position, both with an occupancy of 0.25. The water mol­ecules are localized in cavities formed by the tetra­butyl­ammonium cations and the tert-butane­thiol­ate groups. The metal clusters are stacked in a cubic close packing arrangement along [001].

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For a review of octa­hedral halogen-bridged metal clusters, see: Prokopuk & Shryver (1998 ▶). For synthesis and structures of related halogen/chalcogen clusters, see: Abramov et al. (2009 ▶); Ebihara et al. (1988 ▶); Ebihara, Imai et al. (1995 ▶); Ebihara, Toriumi et al. (1995 ▶); Michel & McCarley (1982 ▶); Nocera & Gray (1984 ▶). For a related transformation of tBuS−, see: Petrov et al. (2010 ▶). For synthesis and structures of related clusters with sulfur-substituted halogen atoms, see: Schoonover et al. (1996 ▶); Szczepura et al. (2008 ▶).