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Volume 69 
Part 3 
Page m134  
March 2013  

Received 12 January 2013
Accepted 18 January 2013
Online 2 February 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.013 Å
R = 0.089
wR = 0.221
Data-to-parameter ratio = 18.2
Details
Open access

Bis[2-(1H-benzotriazol-1-yl)-1H-benzimidazol-1-ido]diethanolcadmium

aCollege of Chemistry and Chemical Engineering, Key Laboratory of Eco-Environment-Related Polymer Materials of the Ministry of Education, Key Laboratory of Polymer Materials of Gansu Province, Key Laboratory of Bioelectrochemistry & Environmental Analysis of Gansu, Northwest Normal University, Lanzhou 730070, People's Republic of China
Correspondence e-mail: jcliu8@nwnu.edu.cn

In the title complex, [Cd(C13H8N5)2(C2H5OH)2], the CdII cation is located on an inversion center and coordinated by two deprotonated 2-(1H-benzotriazol-1-yl)-1H-benzimidazol-1-ide (L) ligands and two ethanol molecules in a distorted N4O2 octahedral geometry. In the L ligand, the dihedral angle between benzoimidazole and benzotriazole ring systems is 10.8 (3)°. In the crystal, the complex molecules are connected by O-H...N hydrogen bonds; intermolecular [pi]-[pi] stacking is also observed [centroid-centroid distances of 3.668 (5) Å between triazole and benzene rings and 3.780 (5) Å between imidazole rings].

Related literature

For applications of metal comlexes with heterocyclic ligands, see: Zhou et al. (2006[Zhou, J.-H., Li, X.-G., Zhang, Y.-M., Li, B.-L. & Zhang, Y. (2006). J. Mol. Struct. 788, 194-199.]); Batten & Robson (1998[Batten, S. R. & Robson, R. (1998). Angew. Chem. Int. Ed. 37, 1460-1494.]); Zaworotko (1994[Zaworotko, M. J. (1994). Chem. Soc. Rev. pp. 283-288.]). For a related structure, see: Wu et al. (2009[Wu, J., Yang, J. & Pan, F. (2009). Acta Cryst. E65, m829.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C13H8N5)2(C2H6O)2]

  • Mr = 673.03

  • Monoclinic, P 21 /c

  • a = 8.7544 (4) Å

  • b = 8.0112 (2) Å

  • c = 20.9382 (9) Å

  • [beta] = 101.352 (5)°

  • V = 1439.74 (10) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.81 mm-1

  • T = 293 K

  • 0.32 × 0.28 × 0.25 mm

Data collection
  • Agilent SuperNova (Dual, Cu at zero, Eos) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.773, Tmax = 0.818

  • 7375 measured reflections

  • 3636 independent reflections

  • 2781 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.089

  • wR(F2) = 0.221

  • S = 1.20

  • 3636 reflections

  • 200 parameters

  • 1 restraint

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 2.99 e Å-3

  • [Delta][rho]min = -0.97 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O1 2.414 (7)
Cd1-N2 2.494 (7)
Cd1-N5 2.180 (6)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...N4i 0.85 (1) 1.98 (5) 2.787 (9) 159 (12)
Symmetry code: (i) -x, -y, -z+1.

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5670 ).


Acknowledgements

The work was supported by the National Natural Science Foundation of China (Nos. 20871099 and J0730425) and Gansu Provincial Natural Science Foundation of China (No. 0710RJZA113).

References

Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Batten, S. R. & Robson, R. (1998). Angew. Chem. Int. Ed. 37, 1460-1494.  [ISI] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wu, J., Yang, J. & Pan, F. (2009). Acta Cryst. E65, m829.  [CSD] [CrossRef] [details]
Zaworotko, M. J. (1994). Chem. Soc. Rev. pp. 283-288.  [CrossRef] [ISI]
Zhou, J.-H., Li, X.-G., Zhang, Y.-M., Li, B.-L. & Zhang, Y. (2006). J. Mol. Struct. 788, 194-199.  [ISI] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m134  [ doi:10.1107/S1600536813001827 ]

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