Aquabis(3-chlorobenzoato-κO)bis(N,N-diethylnicotinamide-κN)copper(II)

The title compound, [Cu(C7H4ClO2)2(C10H14N2O)2(H2O)], has twofold symmetry with the CuII cation and the O atom of the coordinating water molecule located on the axis. The CuII cation is coordinated by two carboxylate O atoms of chlorobenzoate (CB) anions, two N atoms of N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted N2O3 square-pyramidal geometry. The benzene and pyridine rings are oriented at a dihedral angle of 82.51 (6)°. In the anionic ligand, the carboxylate group is twisted away from the attached benzene ring by 12.85 (11)°. In the crystal, O—H⋯O hydrogen bonds between the coordinating water molecule and the carboxyl group link the complex molecules into supramolecular chains running along the c-axis direction.

The title compound, [Cu(C 7 H 4 ClO 2 ) 2 (C 10 H 14 N 2 O) 2 (H 2 O)], has twofold symmetry with the Cu II cation and the O atom of the coordinating water molecule located on the axis. The Cu II cation is coordinated by two carboxylate O atoms of chlorobenzoate (CB) anions, two N atoms of N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted N 2 O 3 square-pyramidal geometry. The benzene and pyridine rings are oriented at a dihedral angle of 82.51 (6) . In the anionic ligand, the carboxylate group is twisted away from the attached benzene ring by 12.85 (11) . In the crystal, O-HÁ Á ÁO hydrogen bonds between the coordinating water molecule and the carboxyl group link the complex molecules into supramolecular chains running along the c-axis direction.

Experimental
Crystal data [Cu(C 7   As a part of our ongoing investigations of transition metal complexes of nicotinamide (NA), one form of niacin (Krishnamachari, 1974), and/or the nicotinic acid derivative N,N-diethylnicotinamide (DENA), an important respiratory stimulant (Bigoli et al., 1972), the title compound was synthesized and its crystal structure is reported herein.
The asymmetric unit of the title mononuclear Cu II complex, (Fig. 1 in the equatorial plane around the Cu II cation form a distorted square-planar arrangement, while the distorted squarepyramidal coordination is completed by the water O atom (O4) in the axial position.
In the crystal, strong O-H···O hydrogen bonds ( and constrained to ride on their parent atoms, with U iso (H) = k × U eq (C), where k = 1.5 for methyl H-atoms and k = 1.2 for all other H-atoms.

Computing details
Data

Figure 1
The molecular structure of the title molecule with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level [symmetry code: (a) 2 -x, 1 -y, z]. Hydrogen atoms have been omitted for clarity.

Aquabis(3-chlorobenzoato-κO)bis(N,N-diethylnicotinamide-κN)copper(II)
Crystal data  (10) Special details Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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.