Aquachlorido{μ-6,6′-diethoxy-2,2′-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)sodium(I) N,N-dimethylformamide solvate

In the heterometallic dinuclear title compound, [CuNa(C24H22N2O4)Cl(H2O)]·C3H7NO, the CuII ion is coordinated in a square-planar geometry by two N atoms and two O atoms of the 6,6′-diethoxy-2,2′-[1,2-phenylenebis(nitrilomethylidyne)]diphenolate ligand. The NaI ion is hexacoordinated by four O atoms of the ligand, defining the equatorial plan, and by one O atom of the water molecule and one Cl atom occuping axial positions. The CuII and NaI ions are bridged by two phenolate O atoms.

In the heterometallic dinuclear title compound, [CuNa(C 24 H 22 N 2 O 4 )Cl(H 2 O)]ÁC 3 H 7 NO, the Cu II ion is coordinated in a square-planar geometry by two N atoms and two O atoms of the 6,6 0 -diethoxy-2,2 0 -[1,2-phenylenebis(nitrilomethylidyne)]diphenolate ligand. The Na I ion is hexacoordinated by four O atoms of the ligand, defining the equatorial plan, and by one O atom of the water molecule and one Cl atom occuping axial positions. The Cu II and Na I ions are bridged by two phenolate O atoms.

Experimental
Crystal data [CuNa(C 24  supporting information . E66, m45 [doi:10.1107/S1600536809051150] Aquachlorido{µ-6,6′-diethoxy-2,2′-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)sodium(I) N,N-dimethylformamide solvate Xiao-Jian Ma S1. Comment Heterometallic complexes have been intensively studied owing to their unique physical and chemical properties (Ni et al., 2005). In addition, these compounds exist at the active sites of many metalloenzymes and play important roles in biological systems (Karlin, 1993). Therefore, investigation of the synthesis and the crystal structures of these heterometallic compounds is necessary in order to further widening the application of the compounds. Herein, a novel heterometallic nuclear (Cu II Na I ) compound has been obtained by step-by-step method and its structure is depicted.
As shown in Fig.1, the compound I is a dinuclear neutral complex with a planar square configuration. The Cu(II) atom is coordinated in a planar square geometry with the basal square formed by two nitrogen atoms and two oxygen atoms from the 6,6′-diethyloxy-2,2′-[1,2-phenylenebis(nitrilomethylidyne)]diphenolate (L) ligand. The Na(I) atom is coordinated by four oxygen atoms from the ligand, one oxygen atom from water and one chlorine atom. The bond lengths of Cu-O, Cu-N and Na-Cl are normal (Xiao et al., 2003).

S2. Experimental
The H 2 L ligand and complex CuL was synthesized according to the previous literature (Lo et al., 2004;Sui et al. 2007).
The compound I was obtained by allowing the mixure of CuL (0.047 g, 0.1 mmol) and NaCl (0.006 g, 0.1 mmol) being stirred in the DMF solution at room temperature for 1 h, then filtered, suitable brown crystals were obtained via slow evaporation of the filtrate at room temperature (yield: about 45%)

S3. Refinement
All H-atoms bound to the C atoms were refined using a riding model, with C-H = 0.93 Å and U iso (H) = 1.2U eq (C) for aromatic atoms, C-H = 0.97 Å and U iso (H) = 1.2U eq (C) for methylene atoms, and C-H = 0.96 Å and U iso (H) = 1.5U eq (C) for methyl atoms. The H atoms of the water molecule were contrained, with O-H = 0.85 Å, and with U iso (H) = 1.5U eq (O).
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.