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Volume 69 
Part 3 
Page m168  
March 2013  

Received 8 February 2013
Accepted 16 February 2013
Online 23 February 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.006 Å
R = 0.059
wR = 0.184
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}iron(II)

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

In the centrosymmetric title complex, [Fe(C18H12N5)2(H2O)2], the FeII ion, lying on an inversion centre, 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-FeO2N4 geometry. In the ligand, the triazole ring makes dihedral angles of 5.21 (18) and 6.7 (2)°, respectively, with the adjacent pyridine and benzene rings. 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: Zhang, Sun et al. (2012[Zhang, X.-T., Sun, D., Li, B., Fan, L.-M., Li, B. & Wei, P.-H. (2012). Cryst. Growth Des. 12, 3845-3848.]); Zhang, Fan et al. (2012[Zhang, X.-T., Fan, L.-M., Zhao, X., Sun, D., Li, D.-C. & Dou, J.-M. (2012). 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
  • [Fe(C18H12N5)2(H2O)2]

  • Mr = 688.53

  • Monoclinic, P 21 /c

  • a = 13.1965 (17) Å

  • b = 12.0279 (16) Å

  • c = 9.9006 (13) Å

  • [beta] = 100.998 (1)°

  • V = 1542.6 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.54 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 = 0.938, Tmax = 0.958

  • 7711 measured reflections

  • 2722 independent reflections

  • 2214 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.059

  • wR(F2) = 0.184

  • S = 1.00

  • 2722 reflections

  • 231 parameters

  • 1 restraint

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

  • [Delta][rho]max = 1.14 e Å-3

  • [Delta][rho]min = -0.42 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1W...N4i 0.81 (4) 1.99 (4) 2.784 (4) 168 (4)
O1-H2W...N5ii 0.85 (5) 2.39 (5) 3.165 (6) 152 (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: IS5245 ).


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]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, X.-T., Fan, L.-M., Zhao, X., Sun, D., Li, D.-C. & Dou, J.-M. (2012). CrystEngComm, 14, 2053-2061.  [ISI] [CSD] [CrossRef] [ChemPort]
Zhang, X.-T., Sun, D., Li, B., Fan, L.-M., Li, B. & Wei, P.-H. (2012). Cryst. Growth Des. 12, 3845-3848.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m168  [ doi:10.1107/S1600536813004601 ]

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