Dichlorido[2-(3,5-dimethyl-1H-pyrazol-1-yl-κN 2)-1,10-phenanthroline-κ2 N,N′]cadmium(II)

The asymmetric unit of the title compound, [CdCl2(C17H14N4)], contains two independent molecules in which the CdII ions are in distorted trigonal-bipyramidal CdN3Cl2 coordination environments. In the crystal structure, there is a π–π stacking interaction involving a pyridine ring and a symmetry-related benzene ring, with a centroid–centroid distance of 3.5088 (19) Å.

The asymmetric unit of the title compound, [CdCl 2 (C 17 H 14 N 4 )], contains two independent molecules in which the Cd II ions are in distorted trigonal-bipyramidal CdN 3 Cl 2 coordination environments. In the crystal structure, there is astacking interaction involving a pyridine ring and a symmetry-related benzene ring, with a centroidcentroid distance of 3.5088 (19) Å .
The asymmetric unit of the title complex in shown in Fig. 1. There are two independent molecules in the asymmetric unit.
The Cd II ions are coordinated by three N atoms and two chloride ligands in distorted trigonal bipyramidal geometries. This coordination geometry is essentially the same as in the previously reported Cd II complex (Wang et al., 2009). Generally, the Cd II ion assumes a six atom coordination mode but the coordination in the title complex may be attributed to the chelation mode of the 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline ligand. In the crystal structure, there is a π-π stacking interaction involving the pyridine ring and a symmetry related benzene ring with the relevant distances being Cg1···Cg2 i = 3.5088 (19) Å and Cg1···Cg2 i perp = 3.461 Å (symmetry code: (i) 1-x, 2-y, -z; Cg1 and Cg2 are the centroids of C29-C33/N8 pyridine ring and C25-C30 benzene ring, respectively; Cg1···Cg2 i perp is the perpendicular distance from Cg1 ring to Cg2 i ring).

Experimental
A 10 ml methanol solution of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline (0.0539 g, 0.196 mmol) was added into 10 ml H 2 O solution containing CdCl 2 2.56H 2 O (0.0459 g, 0.201 mmol), and the mixed soluton was stirred for a few minutes. The colorless single crystals were obtained after the filtrate had been allowed to stand at room temperature for about a week.

Refinement
All H atoms were placed in calculated positions and refined as riding with C-H = 0.96 Å, U iso = 1.5U eq (C) for methyl H and C-H = 0.93 Å, U iso = 1.2U eq (C) for other H atoms.
supplementary materials sup-2 Figures Fig. 1. The asymmetric unit of the title compound with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.

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 > σ(F 2 ) is used only for calculating Rfactors(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.