Diaqua­bis­{1-[(1H-benzimidazol-2-yl)meth­yl]-1H-1,2,4-triazole-κN 4}bis­(2,4,5-tricarb­oxy­benzoato-κO 1)cadmium dihydrate

Lei Zhao; Bingtao Liu; Guanghua Jin; Xiangru Meng

doi:10.1107/S1600536812000384

. 2012 Jan 11;68(Pt 2):m139–m140. doi: 10.1107/S1600536812000384

Diaquabis{1-[(1H-benzimidazol-2-yl)methyl]-1H-1,2,4-triazole-κN ⁴}bis(2,4,5-tricarboxybenzoato-κO ¹)cadmium dihydrate

Lei Zhao ^a, Bingtao Liu ^b, Guanghua Jin ^c, Xiangru Meng ^c,^*

PMCID: PMC3274875 PMID: 22346822

Abstract

In the title complex, [Cd(C₁₀H₅O₈)₂(C₁₀H₉N₅)₂(H₂O)₂]·2H₂O, the Cd^II ion lies on an inversion center and is coordinated by two N atoms from two symmetry-related 1-[(1H-benzimidazol-2-yl)methyl]-1H-1,2,4-triazole ligands and two O atoms from two monodeprotonated 2,4,5-tricarboxybenzoate anions in equatorial positions and by two water O atoms in axial positions, leading to a distorted octahedral environment. In the crystal, complex molecules and solvent water molecules are linked through intermolecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds into a three-dimensional network. Intramolecular O—H⋯O hydrogen bonds are also present.

Related literature

For background information on complexes constructed from N-heterocyclic ligands and aromatic polycarboxylate anions, see: Braverman et al. (2007 ▶); Liu et al. (2010 ▶); Prajapati et al. (2009 ▶).

Experimental

Crystal data

[Cd(C₁₀H₅O₈)₂(C₁₀H₉N₅)₂(H₂O)₂]·2H₂O
M _r = 1089.19
Triclinic,
a = 7.7005 (15) Å
b = 8.6131 (17) Å
c = 17.460 (3) Å
α = 75.98 (3)°
β = 82.55 (3)°
γ = 70.60 (3)°
V = 1058.2 (3) Å³
Z = 1
Mo Kα radiation
μ = 0.62 mm⁻¹
T = 293 K
0.19 × 0.18 × 0.15 mm

Data collection

Rigaku Saturn CCD diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004 ▶) T _min = 0.892, T _max = 0.913
12522 measured reflections
4987 independent reflections
4758 reflections with I > 2σ(I)
R _int = 0.023

Refinement

R[F ² > 2σ(F ²)] = 0.033
wR(F ²) = 0.084
S = 1.05
4987 reflections
322 parameters
H-atom parameters constrained
Δρ_max = 0.66 e Å⁻³
Δρ_min = −0.65 e Å⁻³

Data collection: CrystalClear (Rigaku/MSC, 2004 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Supplementary Material

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812000384/wm2579sup1.cif

e-68-0m139-sup1.cif^{(24.2KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812000384/wm2579Isup2.hkl

e-68-0m139-Isup2.hkl^{(244.2KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Cd1—O1	2.2933 (15)
Cd1—O9	2.3155 (17)
Cd1—N1	2.358 (2)

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

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3⋯O1	0.85	2.19	3.001 (3)	160
O5—H5⋯O6ⁱ	0.85	1.77	2.611 (3)	168
O7—H7⋯O4ⁱⁱ	0.85	1.66	2.465 (2)	156
O9—H9A⋯O8ⁱⁱⁱ	0.85	2.01	2.844 (2)	167
O9—H9B⋯O2	0.85	1.94	2.688 (2)	147
O10—H10A⋯O8^iv	0.85	2.05	2.887 (3)	169
O10—H10B⋯N4	0.85	2.21	2.704 (3)	117
N5—H5A⋯O8^v	0.86	2.13	2.922 (3)	153

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

Acknowledgments

We gratefully acknowledge financial support from the National Natural Science Foundation of China (No. J0830412).

supplementary crystallographic information

Comment

A large number of Cd^II complexes constructed from N-heterocyclic and aromatic polycarboxylate ligands have been synthesized since Cd^II is able to coordinate simultaneously to both oxygen-containing and nitrogen-containing ligands. Some of the final products exhibit useful functional properties (Braverman et al., 2007; Liu et al., 2010; Prajapati et al., 2009). In order to further explore such compounds with new structures, we selected 1-((1H-benzimidazol-1-yl)methyl)-1H-1,2,4-triazole and 1,2,4,5-benzenetetracarboxylic acid as educts to self-assemble with Cd(NO₃)₂ and obtained the title complex, {[Cd(C₁₀H₅O₈)₂(C₁₀H₉N₅)₂(H₂O)₂] (H₂O)₂}, the crystal structure of which is reported herein.

The Cd^II ion lies on an inversion center and displays a slightly distorted octahedral geometry defined by atoms O1, O1A, N1, N1A from two 1-((1H-benzimidazol-1-yl)methyl)-1H-1,2,4-triazole ligands and two monodeprotonated 1,2,4,5-benzenetetracarboxylic acid anions in equatorial positions, and by atoms O9, O9A from water molecules in axial positions (Fig. 1). Intramolecular O—H···O hydrogen bonds between the carboxyl/carboxylate groups and between coordinating water molecules and carboxylate O atoms stabilize the molecular configuration, whereas O—H···O, O—H···N and N—H···O hydrogen bonds between carboxyl/carboxylate groups, between coordinating water molecules and carboxylate O atoms, between solvent water molecules and carboxylate O atoms, between imidazole groups and carboxylate O atoms and between solvent water molecules and imidazole N atoms of adjacent molecules consolidate the crystal packing (Fig. 2).

Experimental

A mixture of Cd(NO₃)₂ (0.05 mmol), 1-((1H-benzimidazol-1-yl)methyl)-1H-1,2,4-triazole (0.05 mmol) 1,2,4,5-benzenetetracarboxylic acid (0.05 mmol), methanol (2 ml) and water (8 ml) was placed in a 25 ml Teflon-lined stainless steel vessel and heated at 393 K for 72 h, then cooled to room temperature. Colourless crystals were obtained from the evaporated filtrate and dried in air.