Diaqua­bis­(1H-imidazole-4-carboxyl­ato-κ2N3,O)cobalt(II)

Artetxe, B.; San Felices, L.; Pache, A.; Reinoso, S.; Gutiérrez-Zorrilla, J.M.

doi:10.1107/S1600536813000330

Volume 69
Part 2
Page m94
February 2013

Received 18 December 2012
Accepted 4 January 2013
Online 9 January 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R = 0.027
wR = 0.063
Data-to-parameter ratio = 12.2
Details

Diaquabis(1H-imidazole-4-carboxylato-²N³,O)cobalt(II)

Beñat Artetxe,^a Leire San Felices,^a Aroa Pache,^a Santiago Reinoso ^a and Juan M. Gutiérrez-Zorrilla ^a ^*

^aDepartamento de Química Inorgánica, Facultad de Ciencia y Tecnología, Universidad de País Vasco, UPV/EHU, PO Box 644, E-48080 Bilbao, Spain
Correspondence e-mail: juanma.zorrilla@ehu.es

The title compound, [Co(C₄H₃N₂O₂)₂(H₂O)₂], contains a Co^II cation on a twofold rotation axis, exhibiting a distorted octahedral coordination geometry. The equatorial plane is formed by two N,O-bidentate 1H-imidazole-4-carboxylate ligands and the axial positions are occupied by water molecules. The crystal packing consists of a three-dimensional network stabilized by O-HO and N-HO hydrogen bonds, together with weak [pi] - [pi] interactions [centroid-centroid distance = 3.577 (2) Å] between the imidazole rings.

Related literature

For the isostructural zinc(II) and cadmium(II) complexes, see: Yin et al. (2009); Shuai et al. (2011). For related homoleptic compounds, see: Kondo et al. (2003); Gryz et al. (2007); Zheng et al. (2011).

Experimental

Crystal data

[Co(C₄H₃N₂O₂)₂(H₂O)₂]
M_r = 317.13
Orthorhombic, P c c n
a = 7.1236 (16) Å
b = 11.6305 (2) Å
c = 13.5496 (4) Å
V = 1122.6 (3) Å³
Z = 4
Mo K radiation
= 1.56 mm^-1
T = 100 K
0.09 × 0.04 × 0.03 mm

Data collection

Agilent SuperNova (single source at offset) diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011) T_min = 0.947, T_max = 1.000
2396 measured reflections
1162 independent reflections
1025 reflections with I > 2(I)
R_int = 0.018

Refinement

R[F² > 2(F²)] = 0.027
wR(F²) = 0.063
S = 1.08
1162 reflections
95 parameters
2 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.32 e Å^-3
_min = -0.25 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Co1-N3	2.0763 (17)
Co1-O1W	2.1074 (15)
Co1-O1	2.1774 (14)

N3-Co1-N3ⁱ	97.39 (9)
N3-Co1-O1W	98.62 (6)
N3-Co1-O1	78.47 (6)
O1W-Co1-O1	83.04 (6)
Symmetry code: (i) $[-x+{\script{3\over 2}}, -y+{\script{1\over 2}}, z]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1O2ⁱⁱ	0.88	1.89	2.766 (2)	172
O1W-H1WAO2ⁱⁱⁱ	0.86 (2)	1.91 (2)	2.760 (2)	171 (3)
O1W-H1WBO2^iv	0.85 (2)	1.98 (2)	2.812 (2)	167 (2)
Symmetry codes: (ii) $[-x+{\script{1\over 2}}, y, z-{\script{1\over 2}}]$ ; (iii) x+1, y, z; (iv) $[x+{\script{1\over 2}}, -y, -z+{\script{1\over 2}}]$ .

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012) and PLATON (Spek, 2009).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZJ2099 ).

Acknowledgements

This work was financially supported by Eusko Jaurlaritza/Gobierno Vasco (grant Nos. IT477-10 and S-PE11UN062) and the Universidad de País Vasco UPV/EHU (grant No. UFI11/53). BA and AP thank EJ/GV for their predoctoral fellowships.

References

Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, Oxfordshire, England.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
Gryz, M., Starosta, W. & Leciejewicz, J. (2007). J. Coord. Chem. 60, 539-546.
Kondo, M., Shimizu, E., Horiba, T., Tanaka, H., Fuwa, Y., Nabari, K., Unoura, K., Naito, T., Maeda, K. & Uchida, H. (2003). Chem. Lett. 32, 944-945.
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Shuai, W., Cai, S. & Zheng, S. (2011). Acta Cryst. E67, m897.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Yin, W.-P., Li, Y.-G., Mei, X.-L. & Yao, J.-C. (2009). Chin. J. Struct. Chem. 28, 1155-1159.
Zheng, S., Cai, S., Fan, J. & Zhang, W. (2011). Acta Cryst. E67, m865.