Diaqua­[5,5′-dicarb­oxy-2,2′-(ethane-1,2-di­yl)bis­(1H-imidazole-4-carboxyl­ato)]cobalt(II)

Wang, Y.; Gao, X.-L.

doi:10.1107/S1600536811019672

Volume 67
Part 6
Page m815
June 2011

Received 4 May 2011
Accepted 24 May 2011
Online 28 May 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R = 0.047
wR = 0.079
Data-to-parameter ratio = 11.0
Details

Diaqua[5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1H-imidazole-4-carboxylato)]cobalt(II)

Ying Wang ^a ^* and Xin-Lian Gao ^b

^aDepartment of Geriatrics, The First Affiliated Hospital, Zhengzhou University, Zhengzhou 450000, People's Republic of China, and ^bHenan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China
Correspondence e-mail: 13623712409@139.com

In the title complex, [Co(C₁₂H₈N₄O₈)(H₂O)₂], the Co^II atom is coordinated by two N and two O atoms of the tetradentate 5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1H-imidazole-4-carboxylate) anion. The slightly distorted octahedral coordination environment is completed by the O atoms of two water molecules in axial positions. An intramolecular O-HO hydrogen bond between the carboxy and carboxylate groups stabilizes the molecular configuration. Adjacent molecules are linked through O-HO and N-HO hydrogen bonds between the carboxy/carboxylate groups, water molecules and imidazole fragments into a three-dimensional network.

Related literature

For background to complexes based on 1H-imidazole-4,5-dicarboxylic acid and its derivatives, see: Das et al. (2010); Sun et al. (2010); Zhang et al. (2010).

Experimental

Crystal data

[Co(C₁₂H₈N₄O₈)(H₂O)₂]
M_r = 431.19
Orthorhombic, F d d 2
a = 24.683 (5) Å
b = 27.885 (6) Å
c = 8.7340 (17) Å
V = 6012 (2) Å³
Z = 16
Mo K radiation
= 1.21 mm^-1
T = 293 K
0.18 × 0.14 × 0.09 mm

Data collection

Rigaku Saturn CCD diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006) T_min = 0.811, T_max = 0.899
7187 measured reflections
2693 independent reflections
2223 reflections with I > 2(I)
R_int = 0.046

Refinement

R[F² > 2(F²)] = 0.047
wR(F²) = 0.079
S = 1.01
2693 reflections
245 parameters
1 restraint
H-atom parameters constrained
_max = 0.37 e Å^-3
_min = -0.35 e Å^-3
Absolute structure: Flack (1983), 1126 Friedel pairs
Flack parameter: 0.20 (2)

Table 1
Selected bond lengths (Å)

Co1-O10	2.043 (4)
Co1-N3	2.044 (4)
Co1-N1	2.048 (4)
Co1-O9	2.118 (4)
Co1-O1	2.153 (3)
Co1-O5	2.168 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O3-H3O2	0.85	1.65	2.461 (5)	157
O7-H7O6	0.85	1.72	2.550 (5)	166
O10-H3WO3ⁱ	0.85	2.18	2.799 (5)	129
N2-H2AO6ⁱⁱ	0.86	2.16	2.904 (5)	145
N4-H4AO5ⁱⁱⁱ	0.86	2.04	2.878 (5)	166
O9-H1WO4^iv	0.85	1.89	2.730 (5)	170
O9-H2WO7^v	0.85	2.06	2.834 (5)	150
O10-H4WO8^vi	0.85	2.22	2.958 (5)	145
Symmetry codes: (i) x, y, z+1; (ii) $[-x+{\script{1\over 4}}, y+{\script{1\over 4}}, z-{\script{3\over 4}}]$ ; (iii) $[-x+{\script{1\over 4}}, y+{\script{1\over 4}}, z+{\script{1\over 4}}]$ ; (iv) $[x-{\script{1\over 4}}, -y+{\script{1\over 4}}, z+{\script{3\over 4}}]$ ; (v) x, y, z-1; (vi) $[x+{\script{1\over 4}}, -y+{\script{1\over 4}}, z-{\script{3\over 4}}]$ .

Data collection: CrystalClear (Rigaku/MSC, 2006); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in 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: WM2487 ).

References

Das, S., Saha, D., Bhaumik, C., Dutta, S. & Baitalik, S. (2010). Dalton Trans. pp. 4162-4169.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Rigaku/MSC (2006). CrystalClear. Rigaku/MSC, The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Sun, Y.-G., Guo, M.-Y., Xiong, G., Ding, F., Wang, L., Jiang, B., Zhu, M.-C., Gao, E.-J. & Verpoort, F. (2010). J. Coord. Chem. 63, 4188-4200.
Zhang, F.-W., Li, Z.-F., Ge, T.-Z., Yao, H.-C., Li, G., Lu, H.-J. & Zhu, Y.-Y. (2010). Inorg. Chem. 49, 3776-3788.

metal-organic compounds