(Di-2-pyridyl sulfide-κN,N')diiodidozinc(II).

The title compound, [ZnI(2)(C(10)H(8)N(2)S)], contains a six-membered chelate ring adopting a boat conformation in which the Zn atom is coordinated by two iodide ions and by the two pyridyl N atoms of a single di-2-pyridyl sulfide ligand within a slightly distorted tetra-hedron. The Zn, S and I atoms are located on a crystallographic mirror plane. 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 60.1 (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

[ZnI2(C10H8N2S)]

M = 507.41

Orthorhombic,

a = 13.9418 (8) Å

b = 10.9742 (10) Å

c = 9.1913 (6) Å

V = 1406.27 (18) Å3

Z = 4

Mo Kα radiation

μ = 6.26 mm−1

T = 170 (2) K

0.15 × 0.11 × 0.08 mm

Data collection

Stoe IPDS-1 diffractometer

Absorption correction: numerical (X-SHAPE; Stoe, 1998a ▶) T min = 0.352, T max = 0.464

11604 measured reflections

1784 independent reflections

1535 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.074

S = 1.02

1784 reflections

80 parameters

H-atom parameters constrained

Δρmax = 0.90 e Å−3

Δρmin = −0.86 e Å−3

Data collection: IPDS (Stoe, 1998b ▶); cell refinement: IPDS; data reduction: IPDS; 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/S1600536807062502/bt2649sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807062502/bt2649Isup2.hkl

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

[ZnI2(C10H8N2S)]	Dx = 2.397 Mg m−3
Mr = 507.41	Mo Kα radiation λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 8000 reflections
a = 13.9418 (8) Å	θ = 11.2–26.1º
b = 10.9742 (10) Å	µ = 6.26 mm−1
c = 9.1913 (6) Å	T = 170 (2) K
V = 1406.27 (18) Å3	Block, colourless
Z = 4	0.15 × 0.11 × 0.08 mm
F000 = 936

Stoe IPDS-1 diffractometer	1784 independent reflections
Radiation source: fine-focus sealed tube	1535 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.029
T = 170(2) K	θmax = 28.1º
φ scans	θmin = 2.7º
Absorption correction: numerical(X-SHAPE; Stoe, 1998a)	h = −18→16
Tmin = 0.352, Tmax = 0.464	k = −14→14
11604 measured reflections	l = −12→12

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.029	w = 1/[σ2(Fo2) + (0.0526P)2 + 0.1693P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.074	(Δ/σ)max = 0.001
S = 1.03	Δρmax = 0.90 e Å−3
1784 reflections	Δρmin = −0.86 e Å−3
80 parameters	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0034 (4)
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	0.51405 (4)	0.2500	0.14382 (5)	0.02090 (14)
I1	0.33175 (2)	0.2500	0.15746 (4)	0.03580 (13)
I2	0.58755 (3)	0.2500	−0.10991 (4)	0.03770 (13)
N1	0.57748 (16)	0.3873 (2)	0.2632 (3)	0.0221 (5)
C1	0.5819 (2)	0.3762 (3)	0.4090 (4)	0.0235 (6)
C2	0.6253 (2)	0.4633 (3)	0.4967 (4)	0.0330 (7)
H2	0.6262	0.4543	0.5995	0.040*
C3	0.6670 (3)	0.5630 (3)	0.4311 (5)	0.0413 (9)
H3	0.6969	0.6239	0.4887	0.050*
C4	0.6652 (3)	0.5741 (3)	0.2819 (5)	0.0421 (9)
H4	0.6946	0.6418	0.2355	0.050*
C5	0.6195 (3)	0.4844 (3)	0.2005 (4)	0.0318 (7)
H5	0.6180	0.4919	0.0976	0.038*
S1	0.52435 (9)	0.2500	0.49261 (12)	0.0301 (3)

	U11	U22	U33	U12	U13	U23
Zn1	0.0163 (3)	0.0259 (3)	0.0205 (2)	0.000	−0.00265 (17)	0.000
I1	0.01489 (17)	0.0493 (2)	0.0432 (2)	0.000	−0.00252 (12)	0.000
I2	0.0333 (2)	0.0592 (2)	0.02065 (18)	0.000	0.00223 (11)	0.000
N1	0.0176 (12)	0.0218 (11)	0.0268 (13)	0.0006 (9)	−0.0008 (10)	−0.0019 (10)
C1	0.0157 (14)	0.0288 (14)	0.0259 (15)	0.0046 (11)	−0.0004 (11)	−0.0062 (12)
C2	0.0242 (16)	0.0354 (17)	0.0393 (19)	0.0040 (13)	−0.0057 (15)	−0.0157 (14)
C3	0.0300 (18)	0.0322 (17)	0.062 (3)	0.0007 (14)	−0.0065 (17)	−0.0214 (18)
C4	0.0347 (19)	0.0209 (15)	0.071 (3)	−0.0038 (13)	0.0040 (19)	−0.0020 (16)
C5	0.0303 (17)	0.0251 (14)	0.0400 (19)	0.0002 (13)	0.0018 (15)	0.0039 (13)
S1	0.0313 (6)	0.0379 (6)	0.0210 (5)	0.000	0.0053 (4)	0.000

Zn1—N1	2.063 (3)	C2—C3	1.378 (6)
Zn1—N1i	2.063 (3)	C2—H2	0.9500
Zn1—I1	2.5447 (6)	C3—C4	1.377 (7)
Zn1—I2	2.5473 (6)	C3—H3	0.9500
N1—C5	1.346 (4)	C4—C5	1.391 (5)
N1—C1	1.347 (4)	C4—H4	0.9500
C1—C2	1.389 (4)	C5—H5	0.9500
C1—S1	1.775 (3)	S1—C1i	1.775 (3)
N1—Zn1—N1i	93.85 (14)	C3—C2—H2	120.8
N1—Zn1—I1	113.69 (7)	C1—C2—H2	120.8
N1i—Zn1—I1	113.69 (7)	C4—C3—C2	120.0 (3)
N1—Zn1—I2	108.33 (8)	C4—C3—H3	120.0
N1i—Zn1—I2	108.33 (8)	C2—C3—H3	120.0
I1—Zn1—I2	116.54 (2)	C3—C4—C5	118.7 (3)
C5—N1—C1	118.6 (3)	C3—C4—H4	120.6
C5—N1—Zn1	122.5 (2)	C5—C4—H4	120.6
C1—N1—Zn1	118.8 (2)	N1—C5—C4	122.0 (4)
N1—C1—C2	122.3 (3)	N1—C5—H5	119.0
N1—C1—S1	118.8 (2)	C4—C5—H5	119.0
C2—C1—S1	118.8 (3)	C1—S1—C1i	102.5 (2)
C3—C2—C1	118.4 (3)

Zn1—N1	2.063 (3)
Zn1—I1	2.5447 (6)
Zn1—I2	2.5473 (6)
C1—S1	1.775 (3)

N1—Zn1—N1i	93.85 (14)
N1—Zn1—I1	113.69 (7)
N1—Zn1—I2	108.33 (8)
I1—Zn1—I2	116.54 (2)

Symmetry code: (i) .