Bromido{N-methyl-N′-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ3 N,N′,N′′}(thiocyanato-κN)copper(II)

In the title mononuclear copper(II) compound, [CuBr(NCS)(C10H15N3)], the CuII atom is five-coordinated by three N atoms of the Schiff base ligand, the N atom of a thiocyanate ligand and by one bromide ion forming a distorted square-pyramidal geometry. In the crystal structure, molecules are linked through intermolecular N—H⋯Br hydrogen bonds into chains propagating along [101].

The author acknowledges Linyi Normal University for supporting this work.

Structure Reports Online
In the present paper, the title new copper complex with the Schiff base ligand Nmethyl-N'-(1-pyridin-2-ylethylidene)ethane- The Cu II atom in the title complex ( Fig. 1) is five-coordinated by one pyridine N, one imine N, and one amine N atoms of a Schiff base ligand, by one bromide atom, and by one N atom of a thiocyanate ligand, forming a square-pyramidal geometry.
The bond lengths (Table 1) related to the Cu atom are comparable with those observed in similar copper complexes with square-pyramidal geometry Zhang et al., 2009;Wei et al., 2007).
In the crystal structure, molecules are linked through intermolecular N-H···Br hydrogen bonds (Table 2) to form chains running along the a axis (Fig. 2).
Experimental 2-Acetylpyridine (0.1 mmol, 12.1 mg), ammonium thiocyanate (0.1 mmol, 7.6 mg), and copper bromide (0.1 mmol, 22.3 mg) were mixed and stirred in methanol (20 ml) at reflux for 2 h, to give a blue solution. The solution was cooled to room temperature, and blue block-shaped single crystals were formed by slow evaporation of the solution in air.

Refinement
Atom H3A attached to N3 was located in a difference Fourier map and refined isotropically, with the N-H distance restrained to 0.90 (1) Å. The remaining H atoms were positioned geometrically (C-H = 0.93-0.97 Å) and refined using a riding model, with U iso (H) = 1.2U eq (C) and 1.5U eq (C methyl ).
Figures Fig. 1. The molecular structure of the title complex with 30% probability displacement ellipsoids.

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.