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Volume 68 
Part 1 
Page m69  
January 2012  

Received 3 December 2011
Accepted 12 December 2011
Online 21 December 2011

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
R = 0.028
wR = 0.078
Data-to-parameter ratio = 10.9
Details
Open access

Diaquabis(5-methyl-1,2-oxazole-3-carboxylato-[kappa]2N,O3)cobalt(II) dihydrate

aOrdered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China
Correspondence e-mail: chmsunbw@seu.edu.cn

In the title compound, [Co(C5H4NO3)2(H2O)2]·2H2O, the coordination polyhedron around the six-coordinate CoII ion is formed by two equatorial 5-methylisoxazole-3-carboxylate ligands in an N,O3-bidentate fashion through the isoxazole N atom and a carboxylate O atom, and by two axial water ligands. The asymmetric unit consists of half of the complex and one water molecule (the full comlex being completed by application of inversion). In the crystal, the water molecules participate in the formation of an intricate three-dimensional network of hydrogen bonds involving the coordinated water molecule and the carboxylate groups.

Related literature

For a related structure, see: Luo et al. (2011[Luo, Y.-H., Qian, X.-M., Gao, G., Li, J.-F. & Mao, S.-L. (2011). Acta Cryst. E67, m172.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C5H4NO3)2(H2O)2]·2H2O

  • Mr = 383.18

  • Monoclinic, P 21 /n

  • a = 5.260 (3) Å

  • b = 18.528 (10) Å

  • c = 8.077 (4) Å

  • [beta] = 103.707 (6)°

  • V = 764.9 (7) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.18 mm-1

  • T = 296 K

  • 0.20 × 0.20 × 0.20 mm

Data collection
  • Rigaku SCXmini diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku. (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.983, Tmax = 0.983

  • 5217 measured reflections

  • 1344 independent reflections

  • 1202 reflections with I > 2[sigma](I)

  • Rint = 0.034

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.078

  • S = 1.06

  • 1344 reflections

  • 123 parameters

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.28 e Å-3

  • [Delta][rho]min = -0.38 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O4-H4A...O1i 0.83 (5) 2.07 (5) 2.890 (3) 172 (4)
O4-H4B...O1ii 0.83 (4) 2.03 (4) 2.853 (3) 172 (3)
O3-H3B...O2ii 0.82 (4) 2.07 (4) 2.852 (3) 161 (3)
O3-H3A...O4 0.76 (3) 1.95 (3) 2.696 (3) 167 (3)
Symmetry codes: (i) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (ii) x-1, y, z.

Data collection: CrystalClear (Rigaku, 2005[Rigaku. (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg & Putz, 2005[Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VM2142 ).


References

Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Luo, Y.-H., Qian, X.-M., Gao, G., Li, J.-F. & Mao, S.-L. (2011). Acta Cryst. E67, m172.  [CSD] [CrossRef] [details]
Rigaku. (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m69  [ doi:10.1107/S1600536811053414 ]

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