catena-Poly[[[dichloridozinc(II)]-μ-1,4-bis­(1H-benzimidazol-2-yl-κN 3)butane] 1,4-bis­(1H-benzimidazol-2-yl)butane solvate]

Yan-Ling Zhou; Ming-Hua Zeng; Seik Weng Ng

doi:10.1107/S1600536809052635

. 2009 Dec 12;66(Pt 1):m58. doi: 10.1107/S1600536809052635

catena-Poly[[[dichloridozinc(II)]-μ-1,4-bis(1H-benzimidazol-2-yl-κN ³)butane] 1,4-bis(1H-benzimidazol-2-yl)butane solvate]

Yan-Ling Zhou ^a, Ming-Hua Zeng ^a, Seik Weng Ng ^b,^*

PMCID: PMC2980004 PMID: 21579954

Abstract

In the crystal structure of the title coordination polymer/co-crystal, {[ZnCl₂(C₁₈H₁₈N₄)]·C₁₈H₁₈N₄}_n, the tetrahedrally coordinated Zn^II ions are linked by the N-heterocycle into a linear chain. Another N-heterocycle present is not coordinated to the metal atom but interacts with the chain through N—H⋯N and N—H⋯Cl hydrogen bonds. The butyl chain of the uncoordinated ligand is disordered over three positions in a 0.511 (4):0.289 (5):0.200 (5) ratio.

Related literature

For the synthesis of the ligand, see: van Aldaba et al. (1995 ▶). For other metal(II) dichloride adducts of this N-heterocycle, see: Chen et al. (2005 ▶); Wang et al. (2006 ▶).

Experimental

Crystal data

[ZnCl₂(C₁₈H₁₈N₄)]·C₁₈H₁₈N₄
M _r = 717.00
Monoclinic,
a = 8.5321 (5) Å
b = 24.119 (2) Å
c = 16.880 (1) Å
β = 92.999 (1)°
V = 3468.9 (4) Å³
Z = 4
Mo Kα radiation
μ = 0.90 mm⁻¹
T = 173 K
0.45 × 0.30 × 0.20 mm

Data collection

Bruker APEXII area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.687, T _max = 0.840
17738 measured reflections
7549 independent reflections
3855 reflections with I > 2σ(I)
R _int = 0.052

Refinement

R[F ² > 2σ(F ²)] = 0.062
wR(F ²) = 0.192
S = 1.02
7549 reflections
448 parameters
32 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 1.10 e Å⁻³
Δρ_min = −0.70 e Å⁻³

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: publCIF (Westrip, 2009 ▶).

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809052635/ci2985sup1.cif

e-66-00m58-sup1.cif^{(32.6KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809052635/ci2985Isup2.hkl

e-66-00m58-Isup2.hkl^{(369.4KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Zn1—N1	2.033 (3)
Zn1—N3ⁱ	2.024 (3)
Zn1—Cl1	2.248 (1)
Zn1—Cl2	2.247 (1)

Open in a new tab

Symmetry code: (i) Inline graphic .

Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2⋯N5	0.88 (1)	1.92 (1)	2.787 (5)	169 (4)
N4—H4⋯N8ⁱⁱ	0.88 (1)	1.90 (1)	2.773 (5)	175 (4)
N6—H6⋯Cl1ⁱⁱⁱ	0.88 (1)	2.37 (2)	3.224 (4)	167 (5)
N7—H7⋯Cl2^iv	0.88 (1)	2.35 (1)	3.230 (4)	178 (4)

Open in a new tab

Symmetry codes: (ii) Inline graphic ; (iii) ; (iv) .

Acknowledgments

The authors thank Guangxi Normal University and the University of Malaya for supporting this study.

supplementary crystallographic information

Experimental

1,4-Bis(2-benzimidazolyl)butane was synthesized by using a literature method (van Albada et al., 1995). To a solution of zinc chloride hexahydrate (0.25 g, 1 mmol) in ethanol (3 ml) was added an aqueous solution (4 ml) of the ligand (0.27 g, 1 mmol). The reactants were sealed in a 15-ml Teflon-lined, stainless-steel Parr bomb. The bomb was heated at 413 K for 3 d. The cool solution yielded red block single crystals in ca 30% yield.