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Volume 68 
Part 1 
Page m61  
January 2012  

Received 29 November 2011
Accepted 11 December 2011
Online 17 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
Disorder in solvent or counterion
R = 0.049
wR = 0.158
Data-to-parameter ratio = 15.4
Details
Open access

Aquacyanido{6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) acetonitrile hemisolvate

aSchool of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China
Correspondence e-mail: gmli_2000@163.com

In the title complex, [Co(C22H18N2O4)(CN)(H2O)]·0.5CH3CN, the CoIII cation is N,N',O,O'-chelated by a 6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolate dianion, and is further coordinated by a cyanide anion and a water molecule in the axial sites, completing a distorted octahedral coordination geometry. In the crystal, pairs of bifurcated O-H...(O,O) hydrogen bonds link adjacent molecules, forming centrosymmetric dimers. The acetonitrile solvent molecule shows 0.5 occupancy.

Related literature

For the synthesis, see: Costes et al. (2000[Costes, J. P., Dahan, F. & Dupuis, A. (2000). Inorg. Chem. 39, m5994-m6000.]). For related complexes with a similar ligand, see: Lin et al. (2011[Lin, Y., Li, G.-M., Chen, P., Yan, P.-F. & Hou, G.-F. (2011). Acta Cryst. E67, m1162.]). For bond-valence calculations, see: Spek (2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C22H18N2O4)(CN)(H2O)]·0.5C2H3N

  • Mr = 497.95

  • Triclinic, [P \overline 1]

  • a = 8.6487 (17) Å

  • b = 11.689 (2) Å

  • c = 12.229 (2) Å

  • [alpha] = 112.10 (3)°

  • [beta] = 102.30 (3)°

  • [gamma] = 97.85 (3)°

  • V = 1086.6 (5) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.83 mm-1

  • T = 293 K

  • 0.23 × 0.21 × 0.16 mm

Data collection
  • Rigaku R-AXIS RAPID diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995[Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.831, Tmax = 0.878

  • 10646 measured reflections

  • 4911 independent reflections

  • 3570 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.049

  • wR(F2) = 0.158

  • S = 1.05

  • 4911 reflections

  • 319 parameters

  • 16 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.52 e Å-3

  • [Delta][rho]min = -0.89 e Å-3

Table 1
Selected bond lengths (Å)

Co1-O1 1.884 (2)
Co1-O3 1.884 (2)
Co1-O5 2.030 (2)
Co1-N1 1.890 (2)
Co1-N2 1.885 (3)
Co1-C23 1.858 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H51...O1i 0.85 2.18 2.913 (3) 145
O5-H51...O2i 0.85 2.24 2.959 (3) 142
O5-H52...O3i 0.85 2.28 2.926 (3) 133
O5-H52...O4i 0.85 2.10 2.883 (3) 153
Symmetry code: (i) -x+1, -y+1, -z+1.

Data collection: RAPID-AUTO (Rigaku, 1998[Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.]); cell refinement: RAPID-AUTO; data reduction: CrystalClear (Rigaku/MSC, 2002[Rigaku/MSC (2002). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.]); program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); 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: XU5401 ).


Acknowledgements

This work was supported financially by the National Natural Science Foundation of China (Nos. 20872030 and 20972043), the Project of the Science and Technology Innovation Team of University of Heilongjiang Province (2010td03) and Heilongjiang University, China.

References

Costes, J. P., Dahan, F. & Dupuis, A. (2000). Inorg. Chem. 39, m5994-m6000.  [ISI] [CSD] [CrossRef]
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Lin, Y., Li, G.-M., Chen, P., Yan, P.-F. & Hou, G.-F. (2011). Acta Cryst. E67, m1162.  [CrossRef] [details]
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2012). E68, m61  [ doi:10.1107/S160053681105330X ]

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