catena-Poly[[chloridocadmium(II)]bis­{μ-1-[(2-ethyl-1H-imidazol-1-yl)meth­yl]-1H-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]

Xia Wang; Xian-Ju Shi; Huai-Xia Yang; Hu Feng; Pan Liu

doi:10.1107/S1600536811019908

. 2011 Jun 4;67(Pt 7):m846. doi: 10.1107/S1600536811019908

catena-Poly[[chloridocadmium(II)]bis{μ-1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]

Xia Wang ^a,^*, Xian-Ju Shi ^b, Huai-Xia Yang ^a, Hu Feng ^a, Pan Liu ^a

PMCID: PMC3151992 PMID: 21836849

Abstract

In the polymeric title complex, [CdCl₂(C₁₂H₁₃N₅)]_n, the Cd^II atom is five-coordinated by two N atoms from two bridging 1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole (bmei) ligands, two bridging Cl atoms and one terminal Cl atom in a distorted trigonal–bipyramidal geometry. The Cd^II atoms are connected alternately by the Cl atoms and bmei ligands, leading to a zigzag chain extending parallel to [011]. π–π interactions, with a centroid–centroid distance of 3.3016 (3) Å, help to stabilize the crystal packing.

Related literature

For similar compounds with symmetric or asymmetric N-heterocyclic ligands, see: Li et al. (2011 ▶); Hu et al. (2009 ▶); Meng et al. (2009 ▶); Huang et al. (2006 ▶).

Experimental

Crystal data

[CdCl₂(C₁₂H₁₃N₅)]
M _r = 410.57
Triclinic,
a = 7.6055 (6) Å
b = 9.7027 (11) Å
c = 10.3144 (10) Å
α = 74.431 (9)°
β = 81.609 (7)°
γ = 87.720 (8)°
V = 725.36 (12) Å³
Z = 2
Mo Kα radiation
μ = 1.87 mm⁻¹
T = 293 K
0.20 × 0.20 × 0.18 mm

Data collection

Oxford Diffraction Xcalibur Eos Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010) ▶ T _min = 0.993, T _max = 1.000
6082 measured reflections
2963 independent reflections
2534 reflections with I > 2σ(I)
R _int = 0.027

Refinement

R[F ² > 2σ(F ²)] = 0.035
wR(F ²) = 0.069
S = 1.02
2963 reflections
182 parameters
H-atom parameters constrained
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.50 e Å⁻³

Data collection: CrysAlis PRO (Oxford Diffraction, 2010) ▶; cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: OLEX2 (Dolomanov et al., 2009 ▶); software used to prepare material for publication: publCIF (Westrip, 2010) ▶.

Supplementary Material

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811019908/wm2490sup1.cif

e-67-0m846-sup1.cif^{(19KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811019908/wm2490Isup2.hkl

e-67-0m846-Isup2.hkl^{(145.4KB, hkl)}

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

Acknowledgments

The authors thank the Department of Science and Technology of Henan Province for financial support (No. 082102330003), and Professors Hong-Wei Hou and Meng Xiang-Ru of Zhengzhou University for their help.

supplementary crystallographic information

Comment

In coordination and supramolecular chemistry many symmetric imidazole and benzotriazole ligands have been applied (Li et al., 2011; Hu et al., 2009). However, studies involving asymmetric imidazole and benzotriazole ligands are rather rare (Meng et al., 2009; Huang et al., 2006). We were thus engaged in the synthesis of asymmetric N-heterocyclic ligands and synthesized the compound 1-[(1H-benzotriazol-1-yl)methyl]-1H-1,3-(2-ethyl-imidazol) (bmei). In this work, we selected this compound as a ligand for generation of the new complex [Cd(C₁₂H₁₃N₅)Cl₂]_n, (I), that is reported here.

In the complex (I) the Cd^II atom is five-coordinated by two N atoms from two bridging bmei ligands, two bridging Cl atoms and one terminal Cl atom in a distorted trigonal-bipyramidal geometry (Fig. 1). The two Cd^II ions are connected by a pair of bridging Cl atoms, yielding a centrosymmetric Cd₂Cl₂ binuclear unit with a Cd···Cd distance of 3.9657 (6) Å. The dimers are further linked by bmei ligands to give a zigzag chain extending parallel to [011] (Fig. 2). The distance between two Cd atoms bridged by the bmei ligand is 9.0727 (12) Å. In addition, the benzotriazole rings between adjacent chains are stacked in a face-to-face orientation with a centroid—centroid distance of 3.3016 (3) Å, so the crystal structure involves also π—π interactions.

Experimental

The ligand 1-[(1H-benzotriazol-1-yl)methyl]-1H-1,3-(2-ethyl-imidazol) (0.04 mmol, 0.0096 g) in methanol (6 ml) was added dropwise to a methanol solution (5 ml) of CdCl₂ (0.04 mmol, 0.0074 g) in methanol. The resulting solution was allowed to stand at room temperature. After one week good quality colourless crystals were obtained and dried in air.