Diaqua­bis­{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ido-κN1}iron(II)

Li, B.

doi:10.1107/S1600536813004601

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 (C-C) = 0.006 Å
R = 0.059
wR = 0.184
Data-to-parameter ratio = 11.8
Details

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

Bin Li ^a ^*

^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 Fe^II 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-HN hydrogen bonds, generating a three-dimensional network.

Related literature

For background to coordination complexes, see: Zhang, Sun et al. (2012); Zhang, Fan et al. (2012); Fan et al. (2013).

Experimental

Crystal data

[Fe(C₁₈H₁₂N₅)₂(H₂O)₂]
M_r = 688.53
Monoclinic, P 2₁ /c
a = 13.1965 (17) Å
b = 12.0279 (16) Å
c = 9.9006 (13) Å
= 100.998 (1)°
V = 1542.6 (4) Å³
Z = 2
Mo K radiation
= 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) T_min = 0.938, T_max = 0.958
7711 measured reflections
2722 independent reflections
2214 reflections with I > 2(I)
R_int = 0.035

Refinement

R[F² > 2(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
_max = 1.14 e Å^-3
_min = -0.42 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1WN4ⁱ	0.81 (4)	1.99 (4)	2.784 (4)	168 (4)
O1-H2WN5ⁱⁱ	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); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhang, X.-T., Fan, L.-M., Zhao, X., Sun, D., Li, D.-C. & Dou, J.-M. (2012). CrystEngComm, 14, 2053-2061.
Zhang, X.-T., Sun, D., Li, B., Fan, L.-M., Li, B. & Wei, P.-H. (2012). Cryst. Growth Des. 12, 3845-3848.

metal-organic compounds

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