catena-Poly[[dichloridozinc(II)]-μ-2,5-di-4-pyridyl-1,3,4-thia-diazole-κN:N].

The title compound, [ZnCl(2)(C(12)H(8)N(4)S)](n), was obtained by crystallization of 2,5-di-4-pyridyl-1,3,4-thia-diazole with ZnCl(2) in an MeOH/CHCl(3) solvent system. The structure contains infinite chains of ZnCl(2) units connected by the bifunctional thia-diazole ligands, with Zn(II) adopting a distorted tetra-hedral coordination geometry. The dihedral angle between the two pyridyl rings in each ligand is 34.3 (1)°, and the dihedral angles between the thia-diazole ring and the two pyridyl rings are 18.3 (2) and 16.1 (2)°. The shortest Zn⋯Zn distance within each polymeric chain is 11.862 (3) Å, while the shortest inter-chain Zn⋯Zn distance is 7.057 (3) Å.

Related literature

For related literature, see: Chen et al. (2007 ▶); Dong, Ma & Huang (2003 ▶); Dong, Ma, Huang, Guo & Smith (2003 ▶); Du et al. (2003 ▶); Fujita (1998 ▶); Huang et al. (2004 ▶); Inoue et al. (1996 ▶); Maekawam et al. (2000 ▶); Moulton & Zaworotko (2001 ▶); Xiong et al. (2001 ▶).

Experimental

Crystal data

[ZnCl2(C12H8N4S)]

M = 376.55

Monoclinic,

a = 12.9990 (13) Å

b = 5.4039 (5) Å

c = 20.195 (2) Å

β = 101.459 (4)°

V = 1390.3 (2) Å3

Z = 4

Mo Kα radiation

μ = 2.29 mm−1

T = 293 (2) K

0.20 × 0.12 × 0.04 mm

Data collection

Rigaku Mercury CCD diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2002 ▶) T min = 0.690, T max = 0.912

10073 measured reflections

3155 independent reflections

2688 reflections with I > 2σ(I)

R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.037

wR(F 2) = 0.089

S = 1.03

3155 reflections

181 parameters

H-atom parameters constrained

Δρmax = 0.43 e Å−3

Δρmin = −0.38 e Å−3

Data collection: CrystalClear (Rigaku, 2002 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXL97 and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808001967/bi2274sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808001967/bi2274Isup2.hkl

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

[ZnCl2(C12H8N4S)]	F(000) = 752
Mr = 376.55	Dx = 1.799 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2905 reflections
a = 12.9990 (13) Å	θ = 3.9–27.5°
b = 5.4039 (5) Å	µ = 2.29 mm−1
c = 20.195 (2) Å	T = 293 K
β = 101.459 (4)°	Prism, white
V = 1390.3 (2) Å3	0.20 × 0.12 × 0.04 mm
Z = 4

Rigaku Mercury CCD diffractometer	3155 independent reflections
Radiation source: fine-focus sealed tube	2688 reflections with I > 2σ(I)
graphite	Rint = 0.032
ω scans	θmax = 27.5°, θmin = 3.9°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002)	h = −14→16
Tmin = 0.690, Tmax = 0.912	k = −7→6
10073 measured reflections	l = −26→26

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0439P)2 + 0.6049P] where P = (Fo2 + 2Fc2)/3
3155 reflections	(Δ/σ)max = 0.001
181 parameters	Δρmax = 0.43 e Å−3
0 restraints	Δρmin = −0.38 e Å−3

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	1.45602 (2)	1.18961 (6)	0.680619 (15)	0.03305 (12)
S1	1.23784 (6)	0.24683 (15)	0.42060 (4)	0.04195 (19)
Cl1	1.34567 (6)	1.43843 (14)	0.71674 (4)	0.04576 (19)
Cl2	1.59540 (6)	1.29522 (15)	0.63700 (4)	0.0476 (2)
N1	1.37010 (17)	0.9563 (4)	0.60991 (10)	0.0325 (5)
N2	1.10437 (18)	0.3373 (5)	0.49394 (11)	0.0374 (5)
N3	1.06015 (18)	0.1586 (5)	0.45020 (12)	0.0385 (6)
N4	1.01683 (17)	−0.4543 (4)	0.25889 (10)	0.0320 (5)
C1	1.2665 (2)	0.9276 (5)	0.60620 (14)	0.0376 (6)
H1A	1.2329	1.0288	0.6325	0.045*
C2	1.2081 (2)	0.7546 (6)	0.56503 (14)	0.0370 (6)
H2A	1.1362	0.7423	0.5630	0.044*
C3	1.2576 (2)	0.5981 (5)	0.52646 (12)	0.0321 (6)
C4	1.3644 (2)	0.6283 (6)	0.53025 (14)	0.0397 (7)
H4A	1.4002	0.5273	0.5052	0.048*
C5	1.4169 (2)	0.8089 (6)	0.57142 (14)	0.0403 (7)
H5A	1.4883	0.8300	0.5727	0.048*
C6	1.1964 (2)	0.4066 (5)	0.48470 (12)	0.0308 (6)
C7	1.1201 (2)	0.0891 (5)	0.40919 (13)	0.0314 (6)
C8	1.0874 (2)	−0.1003 (5)	0.35760 (13)	0.0317 (6)
C9	1.0054 (2)	−0.2613 (5)	0.36310 (14)	0.0360 (6)
H9A	0.9736	−0.2536	0.4004	0.043*
C10	0.9723 (2)	−0.4310 (5)	0.31285 (13)	0.0364 (6)
H10A	0.9165	−0.5344	0.3165	0.044*
C11	1.0960 (2)	−0.3019 (5)	0.25406 (14)	0.0390 (7)
H11A	1.1278	−0.3178	0.2169	0.047*
C12	1.1329 (2)	−0.1232 (6)	0.30118 (14)	0.0389 (6)
H12A	1.1875	−0.0193	0.2954	0.047*

	U11	U22	U33	U12	U13	U23
Zn1	0.03407 (19)	0.0322 (2)	0.03165 (17)	−0.00116 (13)	0.00357 (13)	0.00049 (13)
S1	0.0336 (4)	0.0522 (5)	0.0429 (4)	−0.0112 (3)	0.0145 (3)	−0.0163 (3)
Cl1	0.0474 (4)	0.0385 (4)	0.0521 (4)	0.0064 (3)	0.0115 (3)	−0.0035 (3)
Cl2	0.0436 (4)	0.0520 (5)	0.0500 (4)	−0.0069 (3)	0.0159 (3)	0.0043 (4)
N1	0.0314 (11)	0.0336 (13)	0.0313 (11)	0.0002 (9)	0.0032 (9)	−0.0022 (10)
N2	0.0351 (12)	0.0412 (14)	0.0370 (12)	−0.0051 (10)	0.0094 (10)	−0.0086 (11)
N3	0.0344 (12)	0.0436 (14)	0.0377 (12)	−0.0044 (11)	0.0075 (10)	−0.0077 (11)
N4	0.0343 (12)	0.0300 (12)	0.0309 (10)	0.0007 (9)	0.0045 (9)	0.0001 (9)
C1	0.0335 (14)	0.0388 (16)	0.0396 (14)	0.0016 (12)	0.0054 (12)	−0.0069 (13)
C2	0.0287 (14)	0.0399 (16)	0.0415 (15)	0.0031 (12)	0.0048 (12)	−0.0050 (13)
C3	0.0323 (13)	0.0339 (15)	0.0287 (12)	−0.0026 (11)	0.0024 (10)	0.0031 (11)
C4	0.0347 (15)	0.0472 (17)	0.0382 (14)	−0.0017 (13)	0.0096 (12)	−0.0131 (13)
C5	0.0291 (14)	0.0494 (19)	0.0424 (15)	−0.0044 (12)	0.0069 (12)	−0.0086 (14)
C6	0.0298 (13)	0.0323 (14)	0.0302 (12)	0.0016 (11)	0.0056 (10)	−0.0008 (11)
C7	0.0306 (13)	0.0315 (14)	0.0318 (12)	−0.0011 (11)	0.0054 (11)	0.0022 (11)
C8	0.0300 (13)	0.0326 (14)	0.0307 (12)	0.0009 (11)	0.0012 (10)	−0.0016 (11)
C9	0.0380 (15)	0.0404 (16)	0.0315 (13)	−0.0054 (12)	0.0119 (12)	−0.0001 (12)
C10	0.0379 (15)	0.0356 (16)	0.0365 (14)	−0.0072 (12)	0.0097 (12)	0.0005 (12)
C11	0.0371 (15)	0.0463 (18)	0.0361 (14)	−0.0061 (13)	0.0134 (12)	−0.0080 (13)
C12	0.0322 (14)	0.0443 (16)	0.0416 (15)	−0.0082 (13)	0.0106 (12)	−0.0040 (13)

Zn1—N4i	2.060 (2)	C2—H2A	0.930
Zn1—N1	2.060 (2)	C3—C4	1.384 (4)
Zn1—Cl1	2.1939 (8)	C3—C6	1.466 (4)
Zn1—Cl2	2.2402 (8)	C4—C5	1.373 (4)
S1—C7	1.727 (3)	C4—H4A	0.930
S1—C6	1.729 (3)	C5—H5A	0.930
N1—C5	1.341 (3)	C7—C8	1.462 (4)
N1—C1	1.343 (3)	C8—C12	1.390 (4)
N2—C6	1.302 (3)	C8—C9	1.397 (4)
N2—N3	1.357 (3)	C9—C10	1.372 (4)
N3—C7	1.301 (3)	C9—H9A	0.930
N4—C10	1.337 (3)	C10—H10A	0.930
N4—C11	1.337 (3)	C11—C12	1.374 (4)
C1—C2	1.375 (4)	C11—H11A	0.930
C1—H1A	0.930	C12—H12A	0.930
C2—C3	1.391 (4)
N4i—Zn1—N1	103.11 (9)	C3—C4—H4A	120.3
N4i—Zn1—Cl1	107.44 (6)	N1—C5—C4	123.0 (3)
N1—Zn1—Cl1	107.78 (7)	N1—C5—H5A	118.5
N4i—Zn1—Cl2	104.00 (7)	C4—C5—H5A	118.5
N1—Zn1—Cl2	104.64 (6)	N2—C6—C3	122.0 (2)
Cl1—Zn1—Cl2	127.44 (3)	N2—C6—S1	113.3 (2)
C7—S1—C6	86.95 (13)	C3—C6—S1	124.68 (19)
C5—N1—C1	117.7 (2)	N3—C7—C8	122.0 (2)
C5—N1—Zn1	121.31 (18)	N3—C7—S1	113.6 (2)
C1—N1—Zn1	120.60 (18)	C8—C7—S1	124.45 (19)
C6—N2—N3	113.2 (2)	C12—C8—C9	117.7 (3)
C7—N3—N2	113.0 (2)	C12—C8—C7	122.4 (2)
C10—N4—C11	117.7 (2)	C9—C8—C7	119.9 (2)
C10—N4—Zn1ii	121.41 (18)	C10—C9—C8	119.3 (2)
C11—N4—Zn1ii	120.52 (18)	C10—C9—H9A	120.3
N1—C1—C2	122.6 (3)	C8—C9—H9A	120.3
N1—C1—H1A	118.7	N4—C10—C9	122.9 (3)
C2—C1—H1A	118.7	N4—C10—H10A	118.6
C1—C2—C3	119.4 (3)	C9—C10—H10A	118.6
C1—C2—H2A	120.3	N4—C11—C12	123.4 (2)
C3—C2—H2A	120.3	N4—C11—H11A	118.3
C2—C3—C4	117.9 (3)	C12—C11—H11A	118.3
C2—C3—C6	119.5 (2)	C11—C12—C8	118.9 (3)
C4—C3—C6	122.6 (2)	C11—C12—H12A	120.5
C5—C4—C3	119.3 (3)	C8—C12—H12A	120.5
C5—C4—H4A	120.3

Zn1—N4i	2.060 (2)
Zn1—N1	2.060 (2)
Zn1—Cl1	2.1939 (8)
Zn1—Cl2	2.2402 (8)

N4i—Zn1—N1	103.11 (9)
N4i—Zn1—Cl1	107.44 (6)
N1—Zn1—Cl1	107.78 (7)
N4i—Zn1—Cl2	104.00 (7)
N1—Zn1—Cl2	104.64 (6)
Cl1—Zn1—Cl2	127.44 (3)

Symmetry code: (i) .