catena-Poly[[zinc-bis-(μ-2-sulfido-1H-benzimidazol-3-ium-5-carboxyl-ato)-κO:S;κS:O] trihydrate].

In the title compound, {[Zn(C(8)H(5)N(2)O(2)S)(2)]·3H(2)O}(n), the Zn(II) atom, lying on a twofold rotation axis, is four-coordinated by two S atoms and two O atoms from four 2-sulfido-1H-benzimidazol-3-ium-5-carboxyl-ate (H(2)mbidc) ligands in a distorted tetra-hedral geometry. Two H(2)mbidc ligands bridge two Zn(II) atoms, generating a double-chain along [[Formula: see text]01]. Adjacent chains are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network. One of the two water molecules also lies on a twofold rotation axis.

Related literature

For coordination polymers with helical chain structures, see: Chen & Liu (2002 ▶); Cui et al. (2003 ▶); Hu et al. (2008 ▶); Ngo & Lin (2002 ▶); Xiao et al. (2007 ▶); Yan et al. (2005 ▶).

Experimental

Crystal data

[Zn(C8H5N2O2S)2]·3H2O

M = 505.86

Monoclinic,

a = 8.031 (1) Å

b = 9.732 (3) Å

c = 12.436 (7) Å

β = 96.584 (9)°

V = 965.6 (6) Å3

Z = 2

Mo Kα radiation

μ = 1.54 mm−1

T = 293 K

0.20 × 0.18 × 0.15 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996) ▶ T min = 0.749, T max = 0.802

4749 measured reflections

1710 independent reflections

1267 reflections with I > 2σ(I)

R int = 0.049

Refinement

R[F 2 > 2σ(F 2)] = 0.042

wR(F 2) = 0.099

S = 0.98

1710 reflections

137 parameters

H-atom parameters constrained

Δρmax = 0.42 e Å−3

Δρmin = −0.28 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811006532/hy2396sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811006532/hy2396Isup2.hkl

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

[Zn(C8H5N2O2S)2]·3H2O	F(000) = 516
Mr = 505.86	Dx = 1.740 Mg m−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yac	Cell parameters from 4749 reflections
a = 8.031 (1) Å	θ = 1.3–26.0°
b = 9.732 (3) Å	µ = 1.54 mm−1
c = 12.436 (7) Å	T = 293 K
β = 96.584 (9)°	Block, colorless
V = 965.6 (6) Å3	0.20 × 0.18 × 0.15 mm
Z = 2

Bruker APEXII CCD diffractometer	1710 independent reflections
Radiation source: fine-focus sealed tube	1267 reflections with I > 2σ(I)
graphite	Rint = 0.049
φ and ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→8
Tmin = 0.749, Tmax = 0.802	k = −9→11
4749 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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099	H-atom parameters constrained
S = 0.98	w = 1/[σ2(Fo2) + (0.0471P)2 + 0.5228P] where P = (Fo2 + 2Fc2)/3
1710 reflections	(Δ/σ)max < 0.001
137 parameters	Δρmax = 0.42 e Å−3
0 restraints	Δρmin = −0.28 e Å−3

	x	y	z	Uiso*/Ueq
Zn1	0.7500	0.20862 (7)	0.7500	0.0295 (2)
S1	0.46579 (13)	0.94066 (11)	1.22275 (9)	0.0366 (3)
O1	0.9750 (3)	0.4579 (3)	0.7829 (2)	0.0360 (7)
O2	0.8006 (3)	0.3368 (3)	0.8738 (2)	0.0323 (7)
N1	0.6753 (4)	0.9126 (3)	1.0706 (2)	0.0283 (8)
H1	0.6905	0.9997	1.0655	0.034*
N2	0.5899 (4)	0.7152 (3)	1.1261 (2)	0.0298 (8)
H2	0.5423	0.6551	1.1630	0.036*
C1	0.5795 (4)	0.8514 (4)	1.1382 (3)	0.0266 (9)
C2	0.7452 (4)	0.8136 (4)	1.0112 (3)	0.0258 (9)
C3	0.6897 (4)	0.6859 (4)	1.0445 (3)	0.0249 (9)
C4	0.7307 (4)	0.5650 (4)	0.9970 (3)	0.0269 (9)
H4	0.6920	0.4807	1.0191	0.032*
C5	0.8334 (4)	0.5746 (4)	0.9136 (3)	0.0261 (9)
C6	0.8901 (5)	0.7016 (4)	0.8817 (3)	0.0325 (10)
H6	0.9578	0.7048	0.8259	0.039*
C7	0.8494 (5)	0.8233 (4)	0.9299 (3)	0.0348 (10)
H7	0.8900	0.9075	0.9089	0.042*
C8	0.8752 (5)	0.4488 (4)	0.8531 (3)	0.0280 (9)
O1W	0.7018 (4)	1.1927 (3)	1.0612 (2)	0.0472 (8)
H1A	0.7766	1.2210	1.0243	0.071*
H1B	0.6896	1.2530	1.1073	0.071*
O2W	1.2500	0.6297 (5)	0.7500	0.0456 (11)
H2A	1.1720	0.5777	0.7590	0.068*

	U11	U22	U33	U12	U13	U23
Zn1	0.0350 (4)	0.0257 (4)	0.0303 (4)	0.000	0.0144 (3)	0.000
S1	0.0409 (7)	0.0283 (7)	0.0448 (6)	−0.0041 (5)	0.0230 (5)	−0.0092 (5)
O1	0.0392 (16)	0.0356 (18)	0.0363 (16)	−0.0035 (14)	0.0184 (13)	−0.0098 (14)
O2	0.0401 (16)	0.0301 (18)	0.0289 (15)	−0.0035 (13)	0.0129 (12)	−0.0031 (12)
N1	0.0341 (19)	0.0180 (18)	0.0353 (18)	−0.0021 (15)	0.0148 (15)	−0.0016 (15)
N2	0.0358 (19)	0.025 (2)	0.0323 (18)	−0.0004 (16)	0.0181 (15)	0.0008 (16)
C1	0.026 (2)	0.026 (2)	0.029 (2)	0.0005 (18)	0.0077 (17)	−0.0018 (17)
C2	0.026 (2)	0.022 (2)	0.030 (2)	0.0017 (17)	0.0081 (16)	−0.0006 (17)
C3	0.026 (2)	0.030 (2)	0.0206 (18)	0.0023 (17)	0.0088 (16)	0.0013 (17)
C4	0.029 (2)	0.023 (2)	0.030 (2)	0.0004 (17)	0.0091 (17)	0.0042 (17)
C5	0.028 (2)	0.031 (2)	0.0209 (19)	0.0029 (18)	0.0067 (16)	−0.0017 (17)
C6	0.033 (2)	0.038 (3)	0.029 (2)	−0.003 (2)	0.0162 (17)	0.003 (2)
C7	0.042 (2)	0.028 (3)	0.039 (2)	−0.0067 (19)	0.021 (2)	0.0044 (19)
C8	0.025 (2)	0.035 (3)	0.024 (2)	0.0016 (19)	−0.0012 (17)	−0.0022 (18)
O1W	0.064 (2)	0.0356 (19)	0.0453 (18)	−0.0104 (16)	0.0178 (15)	−0.0048 (15)
O2W	0.046 (3)	0.037 (3)	0.058 (3)	0.000	0.023 (2)	0.000

Zn1—O2	1.987 (3)	C2—C3	1.400 (5)
Zn1—S1i	2.3159 (12)	C3—C4	1.374 (5)
S1—C1	1.707 (4)	C4—C5	1.400 (5)
O1—C8	1.254 (4)	C4—H4	0.9300
O2—C8	1.284 (5)	C5—C6	1.391 (5)
N1—C1	1.342 (4)	C5—C8	1.494 (5)
N1—C2	1.373 (5)	C6—C7	1.384 (6)
N1—H1	0.8600	C6—H6	0.9300
N2—C1	1.338 (5)	C7—H7	0.9300
N2—C3	1.392 (4)	O1W—H1A	0.84
N2—H2	0.8600	O1W—H1B	0.83
C2—C7	1.388 (5)	O2W—H2A	0.82
O2—Zn1—O2ii	102.22 (17)	C4—C3—N2	132.5 (4)
O2—Zn1—S1i	111.74 (8)	C4—C3—C2	122.2 (3)
O2ii—Zn1—S1i	114.66 (8)	N2—C3—C2	105.3 (3)
O2—Zn1—S1iii	114.66 (8)	C3—C4—C5	116.9 (4)
O2ii—Zn1—S1iii	111.74 (8)	C3—C4—H4	121.5
S1i—Zn1—S1iii	102.30 (6)	C5—C4—H4	121.5
C1—S1—Zn1i	103.48 (14)	C6—C5—C4	120.7 (4)
C8—O2—Zn1	115.9 (2)	C6—C5—C8	119.0 (3)
C1—N1—C2	109.0 (3)	C4—C5—C8	120.2 (4)
C1—N1—H1	125.5	C7—C6—C5	122.4 (3)
C2—N1—H1	125.5	C7—C6—H6	118.8
C1—N2—C3	109.5 (3)	C5—C6—H6	118.8
C1—N2—H2	125.3	C6—C7—C2	116.7 (4)
C3—N2—H2	125.3	C6—C7—H7	121.6
N2—C1—N1	108.8 (3)	C2—C7—H7	121.6
N2—C1—S1	128.2 (3)	O1—C8—O2	123.3 (4)
N1—C1—S1	123.1 (3)	O1—C8—C5	119.4 (4)
N1—C2—C7	131.5 (4)	O2—C8—C5	117.2 (3)
N1—C2—C3	107.4 (3)	H1A—O1W—H1B	107.0
C7—C2—C3	121.0 (4)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1W	0.86	1.88	2.738 (5)	174
N2—H2···O1iv	0.86	1.98	2.812 (4)	163
O1W—H1A···O2v	0.84	2.21	2.907 (4)	140
O2W—H2A···O1	0.82	2.02	2.837 (4)	177

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯O1W	0.86	1.88	2.738 (5)	174
N2—H2⋯O1i	0.86	1.98	2.812 (4)	163
O1W—H1A⋯O2ii	0.84	2.21	2.907 (4)	140
O2W—H2A⋯O1	0.82	2.02	2.837 (4)	177

Symmetry codes: (i) ; (ii) .