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

Lin, Y.; Hou, G.-F.; Li, G.-M.; Yan, P.-F.

doi:10.1107/S160053681105330X

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 (C-C) = 0.005 Å
Disorder in solvent or counterion
R = 0.049
wR = 0.158
Data-to-parameter ratio = 15.4
Details

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

Yang Lin,^a Guang-Feng Hou,^a Guang-Ming Li ^a ^* and Peng-Fei Yan ^a

^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 Co^III 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). For related complexes with a similar ligand, see: Lin et al. (2011). For bond-valence calculations, see: Spek (2009).

Experimental

Crystal data

[Co(C₂₂H₁₈N₂O₄)(CN)(H₂O)]·0.5C₂H₃N
M_r = 497.95
Triclinic, $[P \overline 1]$
a = 8.6487 (17) Å
b = 11.689 (2) Å
c = 12.229 (2) Å
= 112.10 (3)°
= 102.30 (3)°
= 97.85 (3)°
V = 1086.6 (5) Å³
Z = 2
Mo K radiation
= 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) T_min = 0.831, T_max = 0.878
10646 measured reflections
4911 independent reflections
3570 reflections with I > 2(I)
R_int = 0.030

Refinement

R[F² > 2(F²)] = 0.049
wR(F²) = 0.158
S = 1.05
4911 reflections
319 parameters
16 restraints
H-atom parameters constrained
_max = 0.52 e Å^-3
_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-HA	D-H	HA	DA	D-HA
O5-H51O1ⁱ	0.85	2.18	2.913 (3)	145
O5-H51O2ⁱ	0.85	2.24	2.959 (3)	142
O5-H52O3ⁱ	0.85	2.28	2.926 (3)	133
O5-H52O4ⁱ	0.85	2.10	2.883 (3)	153
Symmetry code: (i) -x+1, -y+1, -z+1.

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalClear (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); 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.
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.
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.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.

metal-organic compounds