Diaqua­bis[5-(2-pyrid­yl)tetra­zolato-κ2N1,N5]iron(II)

Hu, M.; Ma, S.-T.; Guo, L.-Q.; Fang, S.-M.

doi:10.1107/S1600536809007892

Volume 65
Part 4
Page m382
April 2009

Received 23 February 2009
Accepted 4 March 2009
Online 11 March 2009

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R = 0.023
wR = 0.057
Data-to-parameter ratio = 11.8
Details

Diaquabis[5-(2-pyridyl)tetrazolato-²N¹,N⁵]iron(II)

Min Hu,^a Song-Tao Ma,^a Liang-Qi Guo ^a and Shao-Ming Fang ^a ^*

^aZhengzhou University of Light Industry, Henan Provincial Key Laboratory of Surface & Interface Science, Henan, Zhengzhou 450002, People's Republic of China
Correspondence e-mail: humin@zzuli.edu.cn

The title complex, [Fe(C₆H₄N₅)₂(H₂O)₂], was synthesized by the reaction of ferrous sulfate with 5-(2-pyridyl)-2H-tetrazole (HL). The Fe^II atom, located on a crystallographic center of inversion, is coordinated by four N-atom donors from two planar trans-related deprotonated L ligands and two O atoms from two axial water molecules in a distorted octahedral geometry. The Fe^II mononuclear units are further connected by intermolecular O-HN and C-HO hydrogen-bonding interactions, forming a three-dimensional framework.

Related literature

For hydrogen bonds, see: Desiraju & Steiner (1999); Kitagawa & Uemura (2005); For general background, see: Rizk et al. (2005); Robin & Fromm (2006); For structurally related complexes with tetrazole ligands, see: Mo et al. (2004); Song et al. (2008); Tao et al. (2008); Wang et al. (2003); Wen (2008); Wu et al. (2007).

Experimental

Crystal data

[Fe(C₆H₄N₅)₂(H₂O)₂]
M_r = 384.17
Monoclinic, P 2₁ /c
a = 8.114 (2) Å
b = 12.924 (3) Å
c = 7.360 (2) Å
= 96.021 (3)°
V = 767.5 (3) Å³
Z = 2
Mo K radiation
= 1.02 mm^-1
T = 293 K
0.29 × 0.14 × 0.11 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.757, T_max = 0.897
4287 measured reflections
1356 independent reflections
1204 reflections with I > 2(I)
R_int = 0.017

Refinement

R[F² > 2(F²)] = 0.023
wR(F²) = 0.057
S = 1.10
1356 reflections
115 parameters
H-atom parameters constrained
_max = 0.23 e Å^-3
_min = -0.24 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H11N5ⁱ	0.85	1.91	2.764 (2)	177
O1-H12N4ⁱⁱ	0.85	2.00	2.823 (2)	162
C2-H2O1ⁱⁱⁱ	0.93	2.56	3.362 (3)	145
Symmetry codes: (i) $[x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ ; (ii) $[-x, y-{\script{1\over 2}}, -z+{\script{5\over 2}}]$ ; (iii) -x+1, -y+1, -z+2.

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; 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 and PLATON (Spek, 2009).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IM2104 ).

Acknowledgements

This work was supported by the Start-up Fund for PhDs in Natural Scientific Research of Zhengzhou University of Light Industry (grant No. 2006BSJJ001 to SMF). We also thank Dr Chun-Sen Liu for his helpful discussions and valuable suggestions.

References

Bruker (1998). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Desiraju, G. R. & Steiner, T. (1999). The Weak Hydrogen Bond in Structural Chemistry and Biology. Oxford University Press.
Kitagawa, S. & Uemura, K. (2005). Chem. Soc. Rev. 34, 109-119.
Mo, X.-J., Gao, E.-Q., He, Z., Li, W.-J. & Yan, C.-H. (2004). Inorg. Chem. Commun. 7, 353-355.
Rizk, A. T., Kilner, C. A. & Halcrow, M. A. (2005). CrystEngComm, 7, 359-362.
Robin, A. Y. & Fromm, K. M. (2006). Coord. Chem. Rev. 250, 2127-2157.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Song, Y.-H., Chiu, Y.-C., Chi, Y., Chou, P.-T., Cheng, Y.-M., Lin, C.-W., Lee, G.-H. & Carty, A. J. (2008). Organometallics, 27, 80-87.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Tao, Y., Li, J.-R., Yu, Q., Song, W.-C., Tong, X.-L. & Bu, X.-H. (2008). CrystEngComm, 10, 699-705.
Wang, L.-Z., Qu, Z.-R., Zhao, H., Wang, X.-S., Xiong, R.-G. & Xue, Z.-L. (2003). Inorg. Chem. 42, 3969-3971.
Wen, X.-C. (2008). Acta Cryst. E64, m768.
Wu, L.-L., Yang, C.-H., Sun, I.-W., Chu, S.-Y., Kao, P.-C. & Huang, H.-H. (2007). Organometallics, 26, 2017-2023.