Diaqua­bis­(5-carb­oxy-1H-imidazole-4-carboxyl­ato-κ2N3,O4)iron(II)

Du, C.-J.; Song, X.-H.; Wang, L.-S.; Du, C.-L.

doi:10.1107/S1600536811024779

Volume 67
Part 7
Page m997
July 2011

Received 30 May 2011
Accepted 23 June 2011
Online 30 June 2011

Key indicators
Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R = 0.034
wR = 0.080
Data-to-parameter ratio = 10.7
Details

Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-²N³,O⁴)iron(II)

Chao-Jun Du,^a,^b ^* Xing-Hua Song,^a Li-Sheng Wang ^b and Chao-Ling Du ^c

^aDepartment of Chemical and Biochemical Engineering, Nanyang Institute of Technology, 473004 Nanyang, Henan, People's Republic of China,^bSchool of Chemical Engineering and Environment, Beijing Institute of Technology, 100081 Beijing, People's Republic of China, and ^cCollege of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 211100, People's Republic of China
Correspondence e-mail: chjdu@yahoo.com.cn

In the title compound, [Fe(C₅H₃N₂O₄)₂(H₂O)₂], the Fe^II ion lies on an inversion centre and is coordinated by two N and two O atoms from two 5-carboxy-1H-imidazole-4-carboxylate ligands and two water molecules in a distorted octahedral geometry. An intramolecular O-HO hydrogen bond occurs. In the crystal, intermolecular N-HO and O-HO hydrogen bonds form a three-dimensional network, which consolidates the packing.

Related literature

For the diversity of coordination architectures of the metal atom in complexes with 4,5-dicarboxyimidazole, see: Shimizu et al. (2004); Fang & Zhang (2006). For the closely related crystal structures of the Zn, Mg and Cd complexes, see: Ma et al. (2003), Liu et al. (2004) and Zhang et al. (2004), respectively.

Experimental

Crystal data

[Fe(C₅H₃N₂O₄)₂(H₂O)₂]
M_r = 402.07
Monoclinic, P 2₁ /c
a = 5.0676 (9) Å
b = 22.769 (4) Å
c = 6.6725 (9) Å
= 113.733 (10)°
V = 704.8 (2) Å³
Z = 2
Mo K radiation
= 1.14 mm^-1
T = 298 K
0.32 × 0.28 × 0.25 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005) T_min = 0.712, T_max = 0.764
2872 measured reflections
1240 independent reflections
976 reflections with I > 2(I)
R_int = 0.027

Refinement

R[F² > 2(F²)] = 0.034
wR(F²) = 0.080
S = 1.05
1240 reflections
116 parameters
H-atom parameters constrained
_max = 0.25 e Å^-3
_min = -0.25 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N2-H2O3ⁱ	0.86	2.05	2.897 (3)	169
O3-H3O2	0.82	1.74	2.525 (3)	160
O1W-H1WO2ⁱⁱ	0.85	1.94	2.744 (3)	157
O1W-H2WO1ⁱⁱⁱ	0.85	1.92	2.710 (3)	155
Symmetry codes: (i) $[x+1, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ ; (ii) x+1, y, z+1; (iii) -x+1, -y+2, -z+1.

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV5111 ).

References

Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Fang, R. Q. & Zhang, X. M. (2006). Inorg. Chem. 45, 4801-4810.
Liu, J.-W., Gao, S., Huo, L.-H., Gu, C.-S., Zhao, H. & Zhao, J.-G. (2004). Acta Cryst. E60, m1697-m1699.
Ma, C.-B., Chen, F., Chen, C.-N. & Liu, Q.-T. (2003). Acta Cryst. C59, m516-m518.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Shimizu, E., Kondo, M., Fuwa, Y., Sarker, R. P., Miyazawa, M., Ueno, M., Naito, T., Maeda, K. & Uchida, F. (2004). Inorg. Chem. Commun. 7, 1191-1194.
Zhang, X.-M., Fang, R.-Q., Wu, H.-S. & Ng, S. W. (2004). Acta Cryst. E60, m12-m13.

metal-organic compounds

Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-2N3,O4)iron(II)