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. 2021 Apr 30;77(Pt 5):583-587.
doi: 10.1107/S2056989021004448. eCollection 2021 May 1.

Mol-ecular structure of fac-[Mo(CO)3(DMSO)3]

Benedict J Elvers  1 , Christian Fischer  1 , Carola Schulzke  1
Affiliations

Mol-ecular structure of fac-[Mo(CO)3(DMSO)3]

Benedict J Elvers et al. Acta Crystallogr E Crystallogr Commun. .

Abstract

The title compound, tri-carbonyl-tris-(dimethyl sulfoxide)-molybdenum, [Mo(C2H6OS)3(CO)3] or fac-[Mo(CO)3(DMSO)3], crystallizes in the triclinic space group P with two mol-ecules in the unit cell. The geometry around the central molybdenum is slightly distorted octa-hedral and the facial isomer is found exclusively. The packing within the crystal is stabilized by three-dimensional non-classical inter-molecular hydrogen-bonding contacts between individual methyl substituents of di-methyl sulfoxide and the oxygen atoms of either another di-methyl sulfoxide or a carbonyl ligand on adjacent complex mol-ecules. 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.

Keywords: carbonyl complexes; crystal structure; fac-coordination; molybdenum; solvent complexes.

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Figures

Figure 1
Figure 1
Mol­ecular structure of fac-[Mo(CO)3(DMSO)3] with ellipsoids at the 50% level.
Figure 2
Figure 2
Structural overlay between fac-[Mo(CO)3(DMSO)3] in blue with fac-[Mo(CH3CN)3(CO)3] (refcode: IZUQAV; Antonini et al., 2004 ▸) in green (left) and with fac-[Mo(CO)3(DMF)3] (refcode: WAJWIN; Pasquali et al., 1992 ▸) in yellow (right) generated with Mercury 2020.3.0 (Macrae et al., 2020 ▸).
Figure 3
Figure 3
Correlation between the highest energy infrared band for the C—O stretching vibration and the shortest of the observed C—O bonds in the mol­ecular structures of fac-[Mo(CO)3(DMSO)3], fac-[Mo(CH3CN)3(CO)3] (refcode: IZUQAV; Antonini et al., 2004 ▸) and fac-[Mo(CO)3(DMF)3] (refcode: WAJWIN; Pasquali et al., 1992 ▸).
Figure 4
Figure 4
Average C—O and Mo—C distances in the mol­ecular structures of neutral bis­leptic tris­carbonyl molybdenum(0) complexes with oxygen or nitro­gen donor co-ligands.
Figure 5
Figure 5
Crystal packing viewed along the b axis with hydrogen-bonding contacts shown as light blue dashed lines, generated with Mercury 2020.3.0 (Macrae et al., 2020 ▸).
Figure 6
Figure 6
Crystal packing viewed along the ab diagonal with the c axis in horizontal alignment along which the orientations of the complex mol­ecules alternate, generated with Mercury 2020.3.0 (Macrae et al., 2020 ▸).
See this image and copyright information in PMC

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