Bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-olato-κ2 O,O′)bis(ethanol-κO)cobalt(II)

The title compound, [Co(C17H13N2O2)2(C2H5OH)2], is a CoII complex with two 4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-olate (BMPP) ligands and two coordinating ethanol molecules. In the asymmetric unit, there are two half molecules, with the CoII atoms located on inversion centres. The two cobalt complexes have slightly different geometries and in one, the ethyl group of the ethanol is disordered over two sets of sites [occupancy ratio 0.757 (7):0.243 (7)]. Each BMPP ligand is deprotonated with the negative charge delocalized. The hydroxy group of each ethanol molecule forms hydrogen bonds with a pyrazole N atom in an adjacent BMPP ligand. Weaker C—H⋯O and C—H⋯N interactions link the molecules into a three-dimensional structure.

The title compound, C 38 H 38 CoN 4 O 6 , is the Co II complex of two 4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-olate (BMPP) and two ethanol ligands. There are two half molecules of the complex in the asymmetric unit ( Figure 1) with Co located at an inversion centres. The ethanol ethyl groups exhibit disorder: in one complex in a ratio of 0.76:0.24 and to a much lesser extent in the other complex molecule (and hence not modelled).
The hydrogen of the hydroxy group of each ethanol is hydrogen bonded to a pyrazole nitrogen in an adjacent BMPP ( Figure 2). In this way each complex is hydrogen bonded to four adjacent complex molecules. In addition there are inter and intra molecular contacts and C-H···Cg π interactions.

Experimental
A mixture of 4-benzoylphenylhydrazine-3-methyl-1-phenyl-2-pyrazolin-5-one and cobalt thiocyanate in methanol with a molar ratio of 2:1 respectively, was stirred under reflux for 4 h. The complex molecule of C 38 H 38 CoN 4 O 6 as orange blocklike single crystals and with a melting point 219-220°C suitable for X-ray diffraction analysis was obtained from slow evaporation of the final blue solution at room temperature.

Refinement
C-bound H atoms were placed in calculated positions and refined as riding atoms, with C-H 0.95 (CH), 0.99 (CH 2 ), 0.98 (CH 3 ) Å and with U iso (H)=1.2(1.5 for methyl)U eq (C). Hydroxy H atoms were located on a Fourier map and allowed to refine freely.

Bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-olato-κ 2 O,O′)bis(ethanol-κO)cobalt(II)
Crystal data [Co(C 17 Special details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.