Bis(3,5-dimethylpyrazole)[N-salicylidene-β-alaninato(2–)]copper(II) dihydrate

In the title compound, [Cu(C10H10NO3)(C5H8N2)2]·2H2O, the CuII atom is coordinated by three N atoms and two O atoms in a distorted square-pyramidal geometry. The crystal packing is stabilized by intermolecular O—H⋯O and N—H⋯O hydrogen bonds.

In the title compound, [Cu(C 10 H 10 NO 3 )(C 5 H 8 N 2 ) 2 ]Á2H 2 O, the Cu II atom is coordinated by three N atoms and two O atoms in a distorted square-pyramidal geometry. The crystal packing is stabilized by intermolecular O-HÁ Á ÁO and N-HÁ Á ÁO hydrogen bonds.
The structure consists of monomeric units with a square pyramidal copper center (

S2. Experimental
The title compound was synthesized as described in the literature (Plesch et al., 1997). To β-alanine (1.00 mmol) and lithium hydroxide monohydrate (1.00 mmol) in 10 ml of methanol was added salicylaldehyde (1.00 mmol in 10 ml of methanol). The yellow solution was stirred for 1.0 h at room temperature prior to cooling in an ice bath. The resultant mixture was added dropwise to copper (II) acetate monohydrate (1.00 mmol) and 3,5-dimethylpyrazole (2.00 mmol) in an aqueous methanolic solution (20 ml, 1;1 v/v), and heated with stirring for 2.0 h at 333 K. The dark green solution was filtered and left for several days, dark blue crystals had formed that were filtered off, washed with water, and dried under vacuum. Analysis found: C 50.12, H 6.04, N 14.93%; calculated: C 49.73, H 6.05, N 14.49%.

S3. Refinement
The positions of the H atoms of the water molecules were located in difference Fourier maps and refined freely along with an isotropic displacement parameter. Other H atoms were positioned geometrically and refined as riding atoms, with C-H = 0.93 (CH) and 0.97 Å (CH 2 ) and U iso (H) = 1.2U eq (C), with C-H = 0.96 Å (CH 3 ) and U iso (H) = 1.5U eq (C), and with N-H = 0.86 Å (NH) and U iso (H) = 1.2U eq (N).  The structure of the title compound, showing 30% probability displacement ellipsoids and the atom-numbering scheme.  Two-dimensional network of the title compound formed by hydrogen bonds (dashed lines).

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.