catena-Poly[[(2,2'-dimethyl-4,4'-bi-1,3-thia-zole-κN,N')cadmium]-di-μ-bromido].

In the title coordination polymer, [CdBr(2)(C(8)H(8)N(2)S(2))](n), the Cd(II) atom is six-coordinated in a distorted octa-hedral geometry by two N atoms from a 2,2'-dimethyl-4,4'-bi-1,3-thia-zole ligand and four bridging Br atoms. The bridging function of the Br atoms leads to a chain structure along [100]. Inter-chain C-H⋯Br hydrogen bonds and π-π contacts between the thia-zole rings [centroid-centroid distances = 3.810 (5) and 3.679 (5) Å] are observed.

Related literature

For metal complexes with 2,2′-dimethyl-4,4′-bi-1,3-thia­zole, see: Abedi (2011 ▶); Abedi & Yahyazade Bali (2010 ▶); Al-Hashemi et al. (2009 ▶, 2010 ▶); Khavasi et al. (2008 ▶); Notash et al. (2008 ▶, 2009 ▶); Safari et al. (2009 ▶).

Experimental

Crystal data

[CdBr2(C8H8N2S2)]

M = 468.51

Triclinic,

a = 7.1936 (10) Å

b = 9.5775 (11) Å

c = 10.4218 (14) Å

α = 112.714 (9)°

β = 104.149 (11)°

γ = 92.68 (1)°

V = 634.20 (16) Å3

Z = 2

Mo Kα radiation

μ = 8.32 mm−1

T = 298 K

0.28 × 0.18 × 0.13 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.180, T max = 0.340

7003 measured reflections

3400 independent reflections

2495 reflections with I > 2σ(I)

R int = 0.160

Refinement

R[F 2 > 2σ(F 2)] = 0.081

wR(F 2) = 0.232

S = 1.05

3400 reflections

136 parameters

H-atom parameters constrained

Δρmax = 2.22 e Å−3

Δρmin = −4.78 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811020861/hy2437sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811020861/hy2437Isup2.hkl

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

[CdBr2(C8H8N2S2)]	Z = 2
Mr = 468.51	F(000) = 440
Triclinic, P1	Dx = 2.454 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.1936 (10) Å	Cell parameters from 7003 reflections
b = 9.5775 (11) Å	θ = 2.2–29.2°
c = 10.4218 (14) Å	µ = 8.32 mm−1
α = 112.714 (9)°	T = 298 K
β = 104.149 (11)°	Block, colorless
γ = 92.68 (1)°	0.28 × 0.18 × 0.13 mm
V = 634.20 (16) Å3

Bruker APEX CCD diffractometer	3400 independent reflections
Radiation source: fine-focus sealed tube	2495 reflections with I > 2σ(I)
graphite	Rint = 0.160
φ and ω scans	θmax = 29.2°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.180, Tmax = 0.340	k = −13→12
7003 measured reflections	l = −14→14

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)] = 0.081	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.232	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.149P)2] where P = (Fo2 + 2Fc2)/3
3400 reflections	(Δ/σ)max = 0.005
136 parameters	Δρmax = 2.22 e Å−3
0 restraints	Δρmin = −4.78 e Å−3

	x	y	z	Uiso*/Ueq
C1	0.2848 (18)	0.4579 (13)	0.0750 (12)	0.050 (3)
H1A	0.1742	0.3946	0.0710	0.060*
H1B	0.4015	0.4317	0.1221	0.060*
H1C	0.2854	0.4415	−0.0218	0.060*
C2	0.2745 (13)	0.6214 (11)	0.1579 (9)	0.0338 (18)
C3	0.2515 (14)	0.8908 (11)	0.2347 (10)	0.0362 (19)
H3	0.2437	0.9918	0.2478	0.043*
C4	0.2597 (11)	0.8389 (10)	0.3383 (9)	0.0277 (16)
C5	0.2502 (11)	0.9274 (9)	0.4849 (9)	0.0262 (15)
C6	0.2499 (13)	1.0824 (10)	0.5464 (10)	0.0342 (18)
H6	0.2571	1.1478	0.5004	0.041*
C7	0.2327 (13)	0.9521 (11)	0.7021 (10)	0.0332 (18)
C8	0.220 (2)	0.9124 (16)	0.8265 (12)	0.057 (3)
H8C	0.2207	0.8045	0.7987	0.068*
H8B	0.1028	0.9388	0.8511	0.068*
H8A	0.3300	0.9686	0.9089	0.068*
N1	0.2720 (11)	0.6838 (9)	0.2955 (8)	0.0298 (14)
N2	0.2379 (10)	0.8540 (8)	0.5760 (8)	0.0282 (14)
Cd1	0.24677 (9)	0.58678 (7)	0.47579 (7)	0.0302 (2)
Br1	0.36362 (13)	0.31498 (11)	0.34631 (11)	0.0364 (3)
Br2	0.14395 (13)	0.49070 (11)	0.67291 (10)	0.0353 (3)
S1	0.2574 (4)	0.7476 (3)	0.0763 (2)	0.0420 (6)
S2	0.2347 (4)	1.1375 (3)	0.7182 (2)	0.0364 (5)

	U11	U22	U33	U12	U13	U23
C1	0.056 (6)	0.038 (5)	0.047 (6)	0.009 (5)	0.019 (5)	0.007 (4)
C2	0.034 (4)	0.035 (5)	0.030 (4)	0.007 (4)	0.009 (3)	0.011 (3)
C3	0.041 (5)	0.032 (5)	0.038 (4)	0.009 (4)	0.013 (4)	0.016 (4)
C4	0.023 (4)	0.033 (4)	0.031 (4)	0.010 (3)	0.012 (3)	0.014 (3)
C5	0.022 (4)	0.021 (4)	0.036 (4)	0.005 (3)	0.008 (3)	0.012 (3)
C6	0.035 (5)	0.026 (4)	0.045 (5)	0.007 (3)	0.016 (4)	0.016 (4)
C7	0.032 (4)	0.030 (4)	0.039 (4)	0.007 (3)	0.011 (3)	0.014 (4)
C8	0.084 (9)	0.059 (7)	0.037 (5)	0.032 (7)	0.026 (5)	0.021 (5)
N1	0.031 (4)	0.031 (4)	0.031 (3)	0.004 (3)	0.013 (3)	0.013 (3)
N2	0.025 (3)	0.028 (3)	0.035 (3)	0.011 (3)	0.011 (3)	0.014 (3)
Cd1	0.0309 (4)	0.0278 (4)	0.0387 (4)	0.0106 (2)	0.0152 (3)	0.0168 (3)
Br1	0.0350 (5)	0.0295 (5)	0.0480 (5)	0.0114 (4)	0.0154 (4)	0.0163 (4)
Br2	0.0306 (5)	0.0426 (6)	0.0383 (5)	0.0062 (4)	0.0109 (4)	0.0220 (4)
S1	0.0533 (15)	0.0470 (14)	0.0313 (11)	0.0098 (11)	0.0142 (10)	0.0205 (10)
S2	0.0375 (12)	0.0300 (11)	0.0378 (11)	0.0091 (9)	0.0129 (9)	0.0082 (9)

C1—C2	1.484 (14)	C6—H6	0.9300
C1—H1A	0.9600	C7—N2	1.298 (11)
C1—H1B	0.9600	C7—C8	1.505 (14)
C1—H1C	0.9600	C7—S2	1.717 (10)
C2—N1	1.329 (11)	C8—H8C	0.9600
C2—S1	1.719 (10)	C8—H8B	0.9600
C3—C4	1.343 (13)	C8—H8A	0.9600
C3—S1	1.703 (9)	Cd1—N1	2.435 (7)
C3—H3	0.9300	Cd1—N2	2.372 (7)
C4—N1	1.390 (11)	Cd1—Br1	2.7112 (11)
C4—C5	1.454 (11)	Cd1—Br2i	2.7640 (12)
C5—C6	1.372 (12)	Cd1—Br1ii	2.8362 (12)
C5—N2	1.397 (11)	Cd1—Br2	2.7845 (12)
C6—S2	1.693 (10)
C2—C1—H1A	109.5	H8C—C8—H8A	109.5
C2—C1—H1B	109.5	H8B—C8—H8A	109.5
H1A—C1—H1B	109.5	C2—N1—C4	110.3 (8)
C2—C1—H1C	109.5	C2—N1—Cd1	135.3 (7)
H1A—C1—H1C	109.5	C4—N1—Cd1	114.0 (5)
H1B—C1—H1C	109.5	C7—N2—C5	110.7 (8)
N1—C2—C1	125.4 (9)	C7—N2—Cd1	134.0 (6)
N1—C2—S1	113.9 (7)	C5—N2—Cd1	115.2 (5)
C1—C2—S1	120.7 (7)	N2—Cd1—N1	71.9 (2)
C4—C3—S1	111.2 (7)	N2—Cd1—Br1	161.12 (17)
C4—C3—H3	124.4	N1—Cd1—Br1	96.12 (18)
S1—C3—H3	124.4	N2—Cd1—Br2i	94.19 (17)
C3—C4—N1	114.9 (7)	N1—Cd1—Br2i	84.58 (18)
C3—C4—C5	126.3 (8)	Br1—Cd1—Br2i	99.26 (4)
N1—C4—C5	118.8 (7)	N2—Cd1—Br2	103.26 (18)
C6—C5—N2	114.2 (8)	N1—Cd1—Br2	168.62 (18)
C6—C5—C4	125.9 (8)	Br1—Cd1—Br2	91.01 (4)
N2—C5—C4	120.0 (7)	Br2i—Cd1—Br2	85.52 (3)
C5—C6—S2	110.2 (7)	N2—Cd1—Br1ii	82.02 (17)
C5—C6—H6	124.9	N1—Cd1—Br1ii	98.39 (18)
S2—C6—H6	124.9	Br1—Cd1—Br1ii	85.48 (4)
N2—C7—C8	124.8 (9)	Br2i—Cd1—Br1ii	174.15 (3)
N2—C7—S2	114.6 (7)	Br2—Cd1—Br1ii	90.99 (3)
C8—C7—S2	120.6 (7)	Cd1—Br1—Cd1ii	94.52 (4)
C7—C8—H8C	109.5	Cd1i—Br2—Cd1	94.48 (3)
C7—C8—H8B	109.5	C3—S1—C2	89.8 (4)
H8C—C8—H8B	109.5	C6—S2—C7	90.3 (4)
C7—C8—H8A	109.5
S1—C3—C4—N1	0.4 (10)	C7—N2—Cd1—Br2	14.8 (8)
S1—C3—C4—C5	−177.4 (7)	C5—N2—Cd1—Br2	−169.0 (5)
C3—C4—C5—C6	−6.7 (14)	C7—N2—Cd1—Br1ii	−74.4 (8)
N1—C4—C5—C6	175.7 (8)	C5—N2—Cd1—Br1ii	101.8 (5)
C3—C4—C5—N2	172.6 (8)	C2—N1—Cd1—N2	−174.0 (9)
N1—C4—C5—N2	−5.1 (11)	C4—N1—Cd1—N2	−2.8 (5)
N2—C5—C6—S2	0.1 (9)	C2—N1—Cd1—Br1	21.0 (9)
C4—C5—C6—S2	179.4 (7)	C4—N1—Cd1—Br1	−167.8 (5)
C1—C2—N1—C4	−179.4 (9)	C2—N1—Cd1—Br2i	−77.8 (8)
S1—C2—N1—C4	−1.2 (10)	C4—N1—Cd1—Br2i	93.4 (6)
C1—C2—N1—Cd1	−8.0 (15)	C2—N1—Cd1—Br2	−107.5 (11)
S1—C2—N1—Cd1	170.3 (5)	C4—N1—Cd1—Br2	63.8 (12)
C3—C4—N1—C2	0.5 (11)	C2—N1—Cd1—Br1ii	107.3 (8)
C5—C4—N1—C2	178.5 (7)	C4—N1—Cd1—Br1ii	−81.5 (6)
C3—C4—N1—Cd1	−172.9 (6)	N2—Cd1—Br1—Cd1ii	48.6 (6)
C5—C4—N1—Cd1	5.0 (9)	N1—Cd1—Br1—Cd1ii	97.98 (18)
C8—C7—N2—C5	−179.7 (10)	Br2i—Cd1—Br1—Cd1ii	−176.54 (3)
S2—C7—N2—C5	1.9 (10)	Br2—Cd1—Br1—Cd1ii	−90.92 (4)
C8—C7—N2—Cd1	−3.4 (15)	Br1ii—Cd1—Br1—Cd1ii	0.0
S2—C7—N2—Cd1	178.2 (4)	N2—Cd1—Br2—Cd1i	93.26 (18)
C6—C5—N2—C7	−1.3 (10)	N1—Cd1—Br2—Cd1i	29.7 (9)
C4—C5—N2—C7	179.4 (7)	Br1—Cd1—Br2—Cd1i	−99.21 (4)
C6—C5—N2—Cd1	−178.4 (6)	Br2i—Cd1—Br2—Cd1i	0.0
C4—C5—N2—Cd1	2.3 (9)	Br1ii—Cd1—Br2—Cd1i	175.30 (3)
C7—N2—Cd1—N1	−176.0 (9)	C4—C3—S1—C2	−0.8 (7)
C5—N2—Cd1—N1	0.2 (5)	N1—C2—S1—C3	1.2 (7)
C7—N2—Cd1—Br1	−123.4 (8)	C1—C2—S1—C3	179.5 (9)
C5—N2—Cd1—Br1	52.8 (9)	C5—C6—S2—C7	0.8 (7)
C7—N2—Cd1—Br2i	101.1 (8)	N2—C7—S2—C6	−1.6 (8)
C5—N2—Cd1—Br2i	−82.7 (5)	C8—C7—S2—C6	179.9 (9)

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3···Br1iii	0.93	2.87	3.754 (11)	159
C6—H6···Br1iii	0.93	2.86	3.772 (10)	166
C8—H8C···Br2	0.96	2.74	3.681 (16)	167

Table 1

Selected bond lengths (Å)

Cd1—N1	2.435 (7)
Cd1—N2	2.372 (7)
Cd1—Br1	2.7112 (11)
Cd1—Br2i	2.7640 (12)
Cd1—Br1ii	2.8362 (12)
Cd1—Br2	2.7845 (12)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C3—H3⋯Br1iii	0.93	2.87	3.754 (11)	159
C6—H6⋯Br1iii	0.93	2.86	3.772 (10)	166
C8—H8C⋯Br2	0.96	2.74	3.681 (16)	167

Symmetry code: (iii) .