Crystal structure of bis[1,3,4,5-tetramethyl-1H-imidazole-2(3H)-thione-κS]chloridocopper(I)

The molecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal–planar coordination geometry of the Cu atom. The Cu—Cl bond measures 2.2287 (9) Å, and the two Cu—S bonds are significantly different from each other, with values of 2.2270 (10) and 2.2662 (10) Å. Also, the S—Cu—Cl angles differ, with values of 113.80 (4) and 124.42 (4)°, while the S—Cu—S angle is 121.51 (4)°. The two imidazole rings are almost parallel, making a dihedral angle of 2.1 (2)°. In the crystal, the shortest C—H⋯Cl interactions stabilize a three-dimensional network with molecules linked into centrosymmetric dimers that are stacked along the b-axis direction.

The intramolecular hydrogen bonds between the chlorine atom and hydrogen atoms of the methyl group amount to 4.838 (H2b-Cl) and 4.911 Å(H9a-Cl).

S3. Refinement
Hydrogen atoms were clearly identified in difference syntheses, refined at idealized positions riding on the carbon atoms with isotropic displacement parameters U iso (H) = 1.5U eq (-CH 3 ) and C-H = 0.98 Å. All CH 3 hydrogen atoms were allowed to rotate but not to tip.

Figure 1
Molecular structure of the title compound with anisotropic displacement parameters drawn at the 50% probability level.

Crystal data
[CuCl (C 7   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