Dichlorido(di-2-pyridyl sulfide-κN,N')zinc(II).

The crystal structure of the title compound, [ZnCl(2)(C(10)H(8)N(2)S)], consists of a six-membered chelate ring in which the Zn atom is approximately tetra-hedrally coordinated by two chloride ions and by the two pyridyl N atoms of a single di-2-pyridyl sulfide ligand. As usual for this type of complex, the sulfide group does not participate in zinc coordination. The dihedral angle between the two pyridine rings is 50.4 (1)°.

Related literature

For related literature, see: Anderson & Steel (1998 ▶); Bhosekar et al. (2007 ▶); Kondo et al. (1995 ▶); Nicolò et al. (1996 ▶); Teles et al. (1999 ▶); Tresoldi et al. (1991 ▶, 1992 ▶).

Experimental

Crystal data

[ZnCl2(C10H8N2S)]

M = 324.51

Monoclinic,

a = 12.1944 (12) Å

b = 7.6404 (4) Å

c = 14.2572 (15) Å

β = 110.426 (12)°

V = 1244.82 (19) Å3

Z = 4

Mo Kα radiation

μ = 2.54 mm−1

T = 170 (2) K

0.14 × 0.10 × 0.07 mm

Data collection

Stoe IPDSI diffractometer

Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1998 ▶) T min = 0.751, T max = 0.852

7272 measured reflections

2939 independent reflections

2297 reflections with I > 2σ(I)

R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.096

S = 1.00

2939 reflections

146 parameters

H-atom parameters constrained

Δρmax = 0.47 e Å−3

Δρmin = −0.60 e Å−3

Data collection: IPDS Program Package (Stoe & Cie, 1998 ▶); cell refinement: IPDS Program Package; data reduction: IPDS Program Package; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997 ▶; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 ▶); molecular graphics: XP in SHELXTL (Bruker, 1998 ▶); software used to prepare material for publication: CIFTAB in SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807062101/bt2646sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807062101/bt2646Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[ZnCl2(C10H8N2S)]	F000 = 648
Mr = 324.51	Dx = 1.732 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
a = 12.1944 (12) Å	Cell parameters from 7174 reflections
b = 7.6404 (4) Å	θ = 3–28.1º
c = 14.2572 (15) Å	µ = 2.54 mm−1
β = 110.426 (12)º	T = 170 (2) K
V = 1244.82 (19) Å3	Block, colourless
Z = 4	0.14 × 0.10 × 0.07 mm

Stoe IPDSI diffractometer	2939 independent reflections
Radiation source: fine-focus sealed tube	2297 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.036
T = 170(2) K	θmax = 28.1º
Phi scans	θmin = 3.0º
Absorption correction: numerical(X-SHAPE; Stoe & Cie, 1998)	h = −16→15
Tmin = 0.751, Tmax = 0.852	k = −8→10
7272 measured reflections	l = −15→18

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.036	w = 1/[σ2(Fo2) + (0.0636P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.096	(Δ/σ)max < 0.001
S = 1.00	Δρmax = 0.47 e Å−3
2939 reflections	Δρmin = −0.60 e Å−3
146 parameters	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0121 (14)
Secondary atom site location: difference Fourier map

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 F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Zn1	0.75122 (3)	0.38978 (4)	0.21941 (2)	0.02084 (13)
Cl1	0.85027 (6)	0.14097 (10)	0.23692 (6)	0.02808 (18)
Cl2	0.71512 (7)	0.54386 (11)	0.07932 (6)	0.03121 (19)
N11	0.59754 (19)	0.3765 (3)	0.24881 (19)	0.0218 (5)
C11	0.5996 (2)	0.3642 (4)	0.3433 (2)	0.0225 (6)
C12	0.4973 (3)	0.3575 (4)	0.3656 (3)	0.0304 (7)
H12	0.5007	0.3458	0.4329	0.036*
C13	0.3906 (3)	0.3682 (4)	0.2884 (3)	0.0346 (8)
H13	0.3198	0.3626	0.3021	0.042*
C14	0.3878 (3)	0.3870 (4)	0.1910 (3)	0.0329 (7)
H14	0.3154	0.3970	0.1371	0.039*
C15	0.4925 (2)	0.3910 (4)	0.1739 (2)	0.0272 (6)
H15	0.4909	0.4044	0.1072	0.033*
N1	0.83245 (18)	0.5499 (3)	0.33969 (18)	0.0202 (5)
C1	0.8192 (2)	0.5231 (4)	0.4286 (2)	0.0214 (5)
C2	0.8775 (2)	0.6216 (4)	0.5128 (2)	0.0250 (6)
H2	0.8654	0.6015	0.5742	0.030*
C3	0.9546 (2)	0.7517 (4)	0.5049 (2)	0.0289 (7)
H3	0.9974	0.8194	0.5618	0.035*
C4	0.9679 (2)	0.7808 (4)	0.4139 (3)	0.0292 (6)
H4	1.0199	0.8684	0.4071	0.035*
C5	0.9039 (2)	0.6795 (4)	0.3328 (2)	0.0229 (6)
H5	0.9107	0.7025	0.2696	0.027*
S1	0.73529 (6)	0.34212 (11)	0.44428 (6)	0.02965 (19)

	U11	U22	U33	U12	U13	U23
Zn1	0.02206 (18)	0.0255 (2)	0.01652 (18)	−0.00095 (12)	0.00868 (12)	−0.00111 (13)
Cl1	0.0294 (3)	0.0284 (4)	0.0268 (4)	0.0042 (3)	0.0101 (3)	−0.0009 (3)
Cl2	0.0438 (4)	0.0333 (4)	0.0195 (4)	0.0018 (3)	0.0148 (3)	0.0042 (3)
N11	0.0207 (10)	0.0244 (12)	0.0216 (12)	−0.0007 (9)	0.0090 (9)	0.0001 (10)
C11	0.0245 (12)	0.0212 (14)	0.0248 (14)	−0.0028 (10)	0.0123 (11)	0.0008 (11)
C12	0.0327 (15)	0.0324 (17)	0.0335 (17)	−0.0010 (12)	0.0210 (13)	0.0041 (14)
C13	0.0250 (14)	0.0336 (18)	0.050 (2)	−0.0013 (12)	0.0196 (14)	0.0035 (15)
C14	0.0227 (13)	0.0330 (17)	0.0390 (19)	−0.0019 (12)	0.0056 (13)	0.0073 (15)
C15	0.0246 (13)	0.0304 (16)	0.0240 (15)	−0.0021 (11)	0.0053 (11)	0.0035 (13)
N1	0.0213 (10)	0.0208 (12)	0.0186 (11)	0.0014 (9)	0.0072 (9)	0.0003 (9)
C1	0.0229 (12)	0.0239 (14)	0.0176 (13)	0.0042 (10)	0.0075 (10)	0.0009 (11)
C2	0.0286 (13)	0.0290 (16)	0.0161 (13)	0.0099 (11)	0.0060 (11)	−0.0001 (12)
C3	0.0328 (15)	0.0212 (15)	0.0255 (15)	0.0056 (11)	0.0011 (12)	−0.0086 (12)
C4	0.0284 (14)	0.0204 (14)	0.0350 (17)	−0.0009 (11)	0.0064 (12)	−0.0025 (13)
C5	0.0237 (13)	0.0219 (14)	0.0230 (14)	0.0012 (10)	0.0081 (11)	0.0033 (12)
S1	0.0296 (4)	0.0375 (4)	0.0206 (4)	−0.0047 (3)	0.0073 (3)	0.0094 (3)

Zn1—N1	2.057 (2)	C14—H14	0.9500
Zn1—N11	2.061 (2)	C15—H15	0.9500
Zn1—Cl1	2.2192 (8)	N1—C5	1.345 (4)
Zn1—Cl2	2.2261 (8)	N1—C1	1.349 (4)
N11—C11	1.342 (4)	C1—C2	1.384 (4)
N11—C15	1.355 (4)	C1—S1	1.780 (3)
C11—C12	1.392 (4)	C2—C3	1.399 (4)
C11—S1	1.782 (3)	C2—H2	0.9500
C12—C13	1.382 (5)	C3—C4	1.381 (5)
C12—H12	0.9500	C3—H3	0.9500
C13—C14	1.384 (5)	C4—C5	1.384 (4)
C13—H13	0.9500	C4—H4	0.9500
C14—C15	1.382 (4)	C5—H5	0.9500
N1—Zn1—N11	93.85 (9)	N11—C15—H15	118.8
N1—Zn1—Cl1	109.32 (7)	C14—C15—H15	118.8
N11—Zn1—Cl1	115.66 (7)	C5—N1—C1	118.3 (3)
N1—Zn1—Cl2	108.68 (7)	C5—N1—Zn1	120.83 (19)
N11—Zn1—Cl2	107.42 (7)	C1—N1—Zn1	120.83 (19)
Cl1—Zn1—Cl2	118.90 (3)	N1—C1—C2	122.6 (3)
C11—N11—C15	118.5 (2)	N1—C1—S1	119.9 (2)
C11—N11—Zn1	120.53 (18)	C2—C1—S1	117.2 (2)
C15—N11—Zn1	120.8 (2)	C1—C2—C3	118.2 (3)
N11—C11—C12	121.8 (3)	C1—C2—H2	120.9
N11—C11—S1	120.3 (2)	C3—C2—H2	120.9
C12—C11—S1	117.7 (2)	C4—C3—C2	119.5 (3)
C13—C12—C11	119.1 (3)	C4—C3—H3	120.2
C13—C12—H12	120.5	C2—C3—H3	120.2
C11—C12—H12	120.5	C3—C4—C5	118.5 (3)
C12—C13—C14	119.5 (3)	C3—C4—H4	120.7
C12—C13—H13	120.3	C5—C4—H4	120.7
C14—C13—H13	120.3	N1—C5—C4	122.8 (3)
C15—C14—C13	118.5 (3)	N1—C5—H5	118.6
C15—C14—H14	120.7	C4—C5—H5	118.6
C13—C14—H14	120.7	C1—S1—C11	103.75 (13)
N11—C15—C14	122.5 (3)

Zn1—N1	2.057 (2)
Zn1—N11	2.061 (2)
Zn1—Cl1	2.2192 (8)
Zn1—Cl2	2.2261 (8)

N1—Zn1—Cl1	109.32 (7)
N11—Zn1—Cl1	115.66 (7)
N1—Zn1—Cl2	108.68 (7)
N11—Zn1—Cl2	107.42 (7)