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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 [sigma](C-C) = 0.003 Å
R = 0.027
wR = 0.063
Data-to-parameter ratio = 12.2
Details
Open access

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

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 CoII 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-H...O and N-H...O 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[Yin, W.-P., Li, Y.-G., Mei, X.-L. & Yao, J.-C. (2009). Chin. J. Struct. Chem. 28, 1155-1159.]); Shuai et al. (2011[Shuai, W., Cai, S. & Zheng, S. (2011). Acta Cryst. E67, m897.]). For related homoleptic compounds, see: Kondo et al. (2003[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.]); Gryz et al. (2007[Gryz, M., Starosta, W. & Leciejewicz, J. (2007). J. Coord. Chem. 60, 539-546.]); Zheng et al. (2011[Zheng, S., Cai, S., Fan, J. & Zhang, W. (2011). Acta Cryst. E67, m865.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C4H3N2O2)2(H2O)2]

  • Mr = 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[alpha] radiation

  • [mu] = 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[Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, Oxfordshire, England.]) Tmin = 0.947, Tmax = 1.000

  • 2396 measured reflections

  • 1162 independent reflections

  • 1025 reflections with I > 2[sigma](I)

  • Rint = 0.018

Refinement
  • R[F2 > 2[sigma](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

  • [Delta][rho]max = 0.32 e Å-3

  • [Delta][rho]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-H...A D-H H...A D...A D-H...A
N1-H1...O2ii 0.88 1.89 2.766 (2) 172
O1W-H1WA...O2iii 0.86 (2) 1.91 (2) 2.760 (2) 171 (3)
O1W-H1WB...O2iv 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[Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, Oxfordshire, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007[Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


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.  [ISI] [CrossRef] [ChemPort] [details]
Gryz, M., Starosta, W. & Leciejewicz, J. (2007). J. Coord. Chem. 60, 539-546.  [ISI] [CSD] [CrossRef] [ChemPort]
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.  [ISI] [CSD] [CrossRef] [ChemPort]
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Shuai, W., Cai, S. & Zheng, S. (2011). Acta Cryst. E67, m897.  [CSD] [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Yin, W.-P., Li, Y.-G., Mei, X.-L. & Yao, J.-C. (2009). Chin. J. Struct. Chem. 28, 1155-1159.  [ChemPort]
Zheng, S., Cai, S., Fan, J. & Zhang, W. (2011). Acta Cryst. E67, m865.  [CSD] [CrossRef] [details]


Acta Cryst (2013). E69, m94  [ doi:10.1107/S1600536813000330 ]

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