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-S2- 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.
Highlights
Cations are arrayed in sheets in the ab plane with interligand hydrophobic interactions between tert-butyl groups guiding the packing arrangement
In a recent report (Fontenot et al, 2019), we described photocatalytic H2 evolution by [Mo3S7(S2CNiBu2)3]I in a MeCN/H2O mixture with [Ru(bipy)3]2+ as photosensitizer and Et3N as sacrificial electron donor
We briefly describe the crystal structure of [Mo3S7(S2CN(CH2C6H3-3,5-tBu2)2)3]I
Summary
In a recent report (Fontenot et al, 2019), we described photocatalytic H2 evolution by [Mo3S7(S2CNiBu2)3]I in a MeCN/H2O mixture with [Ru(bipy)3]2+ as photosensitizer and Et3N as sacrificial electron donor. Other distinctive structural features of [Mo3S7(S2CN(CH2C6H3-3,5-tBu2)2)3]I are Mo—Seq bond lengths [2.4847 (16) A ] that are appreciably longer by $0.080 Athan the Mo—Sax [2.4056 (16) A ] bond lengths (Fig. 3), a longer Mo—Sdithiocarbamate bond length for the sulfur atom that is anti to the 3-S2À ligand [2.5123 (16) A ] compared to the one that is syn [2.4816 (17) A ], and near orthogonality between the Mo3 plane and the S2CN chelate of the dithiocarbamate ligand These parameters are quite similar to those observed in related compounds (Fontenot et al, 2019). The tert-butyl groups defined by C13–C16 and C28–C31 are disordered and were treated with independent, floating site occupancy variables that identified 0.687 (13):0.313 (13) and 0.623 (11):0.377 (11) optimal partitioning, respectively, for the two groups
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