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Volume 69 
Part 4 
Page m214  
April 2013  

Received 25 February 2013
Accepted 1 March 2013
Online 16 March 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.007 Å
R = 0.057
wR = 0.151
Data-to-parameter ratio = 11.9
Details
Open access

Diaquabis{5-(pyridin-2-yl-[kappa]N)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-[kappa]N1}zinc

aAdvanced Material Institute of Research, Department of Chemistry and Chemical Engineering, Qilu Normal University, Zhangqiu 250200, People's Republic of China
Correspondence e-mail: libin_qlnu@yahoo.com.cn

The asymmetric unit of the title compound, [Zn(C18H12N5)2(H2O)2], consists a ZnII ion, located on an inversion center, a deprotonated 5-pyridin-2-yl-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido ligand and a water molecule. The whole molecule is generated by inversion symmetry. The ZnII ion has a distorted octahedral coordination geometry, defined by four N atoms from the two deprotonated organic ligands and two water O atoms. In the crystal, O-H...N hydrogen bonds link the molecules, forming a three-dimensional network.

Related literature

For background to coordination complexes, see: Zhang et al. (2012a[Zhang, X. T., Sun, D., Li, B., Fan, L. M., Li, B. & Wei, P. H. (2012a). Cryst. Growth Des. 12, 3845-3848.],b[Zhang, X. T., Li, B., Zhao, X., Sun, D., Li, D. C. & Dou, J. M. (2012b). CrystEngComm, 14, 2053-2061.]); Fan et al. (2013[Fan, L. M., Zhang, X. T., Li, D. C., Sun, D., Zhang, W. & Dou, J. M. (2013). CrystEngComm, 15, 349-355.]).

[Scheme 1]

Experimental

Crystal data
  • [Zn(C18H12N5)2(H2O)2]

  • Mr = 698.05

  • Monoclinic, P 21 /c

  • a = 13.214 (5) Å

  • b = 12.049 (5) Å

  • c = 9.825 (4) Å

  • [beta] = 100.709 (3)°

  • V = 1537.0 (10) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.85 mm-1

  • T = 296 K

  • 0.12 × 0.10 × 0.08 mm

Data collection
  • Bruker APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.905, Tmax = 0.935

  • 7962 measured reflections

  • 2718 independent reflections

  • 1731 reflections with I > 2[sigma](I)

  • Rint = 0.070

Refinement
  • R[F2 > 2[sigma](F2)] = 0.057

  • wR(F2) = 0.151

  • S = 1.00

  • 2718 reflections

  • 229 parameters

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

  • [Delta][rho]max = 0.65 e Å-3

  • [Delta][rho]min = -0.32 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1W...N3i 0.75 (6) 2.07 (6) 2.812 (5) 169 (6)
O1-H2W...N5ii 0.85 (6) 2.38 (6) 3.165 (7) 155 (6)
Symmetry codes: (i) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) x-1, y, z-1.

Data collection: APEX2 (Bruker, 2004[Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2001[Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2568 ).


References

Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Fan, L. M., Zhang, X. T., Li, D. C., Sun, D., Zhang, W. & Dou, J. M. (2013). CrystEngComm, 15, 349-355.  [ISI] [CSD] [CrossRef] [ChemPort]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, X. T., Li, B., Zhao, X., Sun, D., Li, D. C. & Dou, J. M. (2012b). CrystEngComm, 14, 2053-2061.  [ISI] [CSD] [CrossRef] [ChemPort]
Zhang, X. T., Sun, D., Li, B., Fan, L. M., Li, B. & Wei, P. H. (2012a). Cryst. Growth Des. 12, 3845-3848.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m214  [ doi:10.1107/S1600536813005916 ]

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