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Synthetic complexes containing a  cis -[MoO 2 ] 2+  core are well-established models for the molybdenum co-factor (Moco). Here we report the crystal structure of such a model complex bearing a tetradentate amine bis(phenolate) ligand with fluorine substituents on the phenolate rings, namely, [2,2′-({[2-(dimethylamino)ethyl]azanediyl}bis(methylene))bis(4,6-difluorophenolato)]dioxidomolybdenum(VI)), [Mo(C 18 H 18 F 4 N 2 O 2 )O 2 ]. Distortion from idealized octahedral symmetry about the Mo center is evident in the large O=Mo=O angle [108.54 (4)°] and the small N–Mo–O phenolate  angles [79.79 (4), 81.21 (3), 77.83 (3), and 84.59 (3)°]. The dihedral angle between the phenolate rings is 60.06 (4)°, and π–π stacking is observed between aromatic rings related by inversion (1 −  x , 1 −  y , 1 −  z ). The lower data-collection temperature of 150 K  vs  room-temperature data collection reported previously [KOWXIF; Cao  et al.  (2014).  Transit. Met. Chem.  39 , 933–937] and larger 2 θ  range for data collection (5.8–66.6°  versus  6–54.96°) led to a structure with lower  R 1  and  ωR 2  values (0.019 and 0.049  vs  0.0310 and 0.0566 for KOWXIF). Comparison of the metrical parameters with KOWXIF suggests that this dataset offers a more realistic depiction of bonding within the Mo VI =O moiety.

Dioxidomolybdenum(VI) complex featuring a 2,4-difluoro-substituted amine bis(phenolate) ligand