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Volume 69 
Part 3 
Page m141  
March 2013  

Received 29 January 2013
Accepted 31 January 2013
Online 6 February 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.005 Å
R = 0.046
wR = 0.139
Data-to-parameter ratio = 11.8
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}cobalt(II)

aAdvanced Material Institute of Research, Department of Chemistry and Chemical Engineering, Qilu Normal University, Jinan 250013, People's Republic of China
Correspondence e-mail: libin_qlnu@yahoo.com.cn

In the centrosymmetic title complex, [Co(C18H12N5)2(H2O)2], the CoII ion is coordinated by two N,N'-bidentate 5-(pyridin-2-yl)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ide ligands and two water molecules in a trans-CoO2N4 coordination geometry. In the ligand, the dihedral angles between the triazole ring and its adjacent pyridine and benzene rings are 5.57 (14) and 6.89 (16)°, respectively. In the crystal, molecules are linked by O-H...N hydrogen bonds, generating a three-dimensional network.

Related literature

For background to coordination complexes, see: Li et al. (2007[Li, F. Y., Qu, X. S. & Qiu, Y. F. (2007). Cryst. Res. Technol. 42, 1036-1043.]); 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
  • [Co(C18H12N5)2(H2O)2]

  • Mr = 691.61

  • Monoclinic, P 21 /c

  • a = 13.2407 (17) Å

  • b = 11.9355 (16) Å

  • c = 9.8644 (13) Å

  • [beta] = 101.158 (1)°

  • V = 1529.4 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.62 mm-1

  • T = 296 K

  • 0.12 × 0.10 × 0.08 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SAINT-Plus and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.930, Tmax = 0.953

  • 10448 measured reflections

  • 2703 independent reflections

  • 2227 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.139

  • S = 1.00

  • 2703 reflections

  • 229 parameters

  • 3 restraints

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

  • [Delta][rho]max = 1.05 e Å-3

  • [Delta][rho]min = -0.39 e Å-3

Table 1
Selected bond lengths (Å)

Co1-N2 2.057 (2)
Co1-N1 2.130 (2)
Co1-O1 2.181 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1W...N4i 0.82 (1) 1.98 (1) 2.783 (3) 168 (4)
O1-H2W...N5ii 0.82 (1) 2.46 (3) 3.196 (4) 150 (5)
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.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7033 ).


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]
Li, F. Y., Qu, X. S. & Qiu, Y. F. (2007). Cryst. Res. Technol. 42, 1036-1043.
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, m141  [ doi:10.1107/S1600536813003243 ]

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