Aquachloridobis[2-(1,3-thiazol-4-yl-κN)-1H-benzimidazole-κN 3]nickel(II) nitrate

In the title compound, [NiCl(C10H7N3S)2(H2O)]NO3, the NiII ion is coordinated by four N atoms from two chelating 2-(1,3-thiazol-4-yl)-1H-benzimidazole ligands, one Cl atom and one water molecule in a distorted octahedral geometry. In the crystal, O—H⋯O, N—H⋯O and N—H⋯Cl hydrogen bonds link the complex cations and nitrate anions into a three-dimensional network. π–π interactions between the thiazole and imidazole rings and between the thiazole and benzene rings are observed [centroid–centroid distances = 3.592 (3) and 3.735 (3) Å].

In the title compound, [NiCl(C 10 H 7 N 3 S) 2 (H 2 O)]NO 3 , the Ni II ion is coordinated by four N atoms from two chelating 2-(1,3thiazol-4-yl)-1H-benzimidazole ligands, one Cl atom and one water molecule in a distorted octahedral geometry. In the crystal, O-HÁ Á ÁO, N-HÁ Á ÁO and N-HÁ Á ÁCl hydrogen bonds link the complex cations and nitrate anions into a three-dimensional network.interactions between the thiazole and imidazole rings and between the thiazole and benzene rings are observed [centroid-centroid distances = 3.592 (3) and 3.735 (3) Å ].
In the crystal, intermolecular O-H···O, N-H···O and N-H···Cl hydrogen bonds link the complex cations and nitrate anions into a three-dimensional network (Table 1, Fig. 2) (Mothilal et al., 2004). π-π interactions between the thiazole and imidazole rings and between the thiazole and benzene rings are observed [centroid-centroid distances = 3.592 (3) and 3.735 (3) Å]. In the complex cation, the two ligand planes are nearly perpendicular to each other, with a dihedral angle of 89.14 (7)°.

Experimental
A solution of TBZ (0.201 g, 1 mmol) in 3 ml DMF was added dropwise with stirring at room temperature to a solution of Ni(NO 3 ) 2 .6H 2 O (0.290 g, 1 mmol) and NiCl 2 .6H 2 O (0.237 g, 1 mmol) in a mixture of 10 ml water and 5 ml ethanol. Then an aqueous solution of sodium hydroxide was added dropwise with stirring to adjust the pH value of the solution being 6.
The resulting mixture was sealed in a 23 ml Teflon-lined stainless reactor, kept under autogenous pressure at 403 K for 72 h, and then slowly cooled to room temperature at a rate of 5 K per hour. Dark-green block crystals suitable for X-ray diffraction were isolated, washed with ethanol and dried in air (yield: 65% based on Ni).

Refinement
H atoms on C and N atoms were positioned geometrically and refined as riding atoms, with C-H = 0.93 and N-H = 0.86 Å and with U iso (H) = 1.2U eq (C, N). The water H atoms were located from a difference Fourier map and refined as riding with U iso (H) = 0.079 Å 2 .  The Molecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. H atoms have been omitted for clarity.

Figure 2
Crystal packing of the title compound. Dashed lines denote hydrogen bonds. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq