Abstract
The title compound, tricarbonyltris(dimethyl sulfoxide)molybdenum, [Mo(C2H6OS)3(CO)3] or fac-[Mo(CO)3(DMSO)3], crystallizes in the triclinic space group P\overline{1} with two molecules in the unit cell. The geometry around the central molybdenum is slightly distorted octahedral and the facial isomer is found exclusively. The packing within the crystal is stabilized by three-dimensional non-classical intermolecular hydrogen-bonding contacts between individual methyl substituents of dimethyl sulfoxide and the oxygen atoms of either another dimethyl sulfoxide or a carbonyl ligand on adjacent complex molecules. The observed bond lengths in the carbonyl ligands and between carbonyl carbon atoms and molybdenum are correlated to the observed FT–IR bands for the carbonyl stretches and compared to respective metrical parameters of related complexes.
Highlights
The central zero-valent molybdenum is coordinated in a facial fashion by three neutral dimethyl sulfoxide and three neutral carbonyl ligands, i.e. it is embraced by a C3O3 donor set
The three trans angles across molybdenum range from 173.76 (16) to 178.08 (18), indicating a slight distortion from ideal octahedral geometry
The structures of the title compound and those of chemically very closely related fac-[Mo(CH3CN)3(CO)3] and fac-[Mo(CO)3(DMF)3] are, as expected, quite similar in the immediate coordination sphere surrounding molybdenum, which is evident from the overlaid molecular structures (Fig. 2)
Summary
The unit cell is relatively small and contains only two molecules. Oxygen atoms of DMSO (O5, O6) and of carbonyl ligands (O1, O3) serve as hydrogen-bonding acceptors. Hydrogen bonding within the unit cell involves exclusively DMSO. Hydrogen bonding between unit cells is exclusively between DMSO and carbonyl oxygen atoms (Fig. 5). Stoe IPDS2T Numerical face indexed (X-RED32 and X-SHAPE; Stoe & Cie, 2010) 0.909, 0.989 8903, 4417, 3408. Computer programs: X-AREA (Stoe & Cie, 2016), SHELXT2018 (Sheldrick, 2015a), SHELXL2018/3 (Sheldrick, 2015b) and XP (Sheldrick, 2008), CIFTAB (Sheldrick, 2008)
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