(IUCr) Tetraaquabis(4-formylbenzoato-[kappa]O)cobalt(II) tetrahydrate

Volume 64
Part 3
Page m446
March 2008

Received 11 January 2008
Accepted 28 January 2008
Online 6 February 2008

Key indicators
Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R = 0.027
wR = 0.080
Data-to-parameter ratio = 13.9
Details

Tetraaquabis(4-formylbenzoato-O)cobalt(II) tetrahydrate

Zhao-Peng Deng,^a Shan Gao,^a Li-Hua Huo ^a and Seik Weng Ng ^b ^*

^aSchool of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
Correspondence e-mail: seikweng@um.edu.my

The Co^II atom in the title compound, [Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O, which exists in an all-trans octahedral coordination geometry, lies on a center of inversion. The coordinated and uncoordinated water molecules engage in extensive hydrogen-bonding interactions, forming a three-dimensional hydrogen-bonded network.

Related literature

Hexaaquacobalt(II) bis(4-formylbenzoate) dihydrate was isolated from the reaction of cobalt(II) acetate and 4-formylbenzoic acid in the presence of sodium hydroxide; see Deng et al. (2006b). The reaction with pyridine in place of sodium hydroxide yielded the formylbenzoate-coordinated title compound. This is isostructural with the nickel analog; see Deng et al. (2006a).

Experimental

Crystal data

[Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O
M_r = 501.30
Triclinic, $[P \overline 1]$
a = 7.1472 (3) Å
b = 7.4759 (4) Å
c = 11.5720 (6) Å
= 77.114 (2)°
= 77.905 (2)°
= 63.839 (1)°
V = 536.61 (5) Å³
Z = 1
Mo K radiation
= 0.87 mm^-1
T = 295 (2) K
0.30 × 0.26 × 0.22 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) T_min = 0.666, T_max = 0.832
5294 measured reflections
2426 independent reflections
2270 reflections with I > 2(I)
R_int = 0.015

Refinement

R[F² > 2(F²)] = 0.027
wR(F²) = 0.080
S = 1.03
2426 reflections
174 parameters
12 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.35 e Å^-3
_min = -0.27 e Å^-3

Table 1
Selected bond lengths (Å)

Co1-O1	2.098 (1)
Co1-O1W	2.113 (1)
Co1-O2W	2.116 (1)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1W1O3ⁱ	0.86 (1)	1.77 (1)	2.611 (2)	166 (2)
O1W-H1W2O3Wⁱⁱ	0.84 (1)	2.11 (1)	2.925 (2)	161 (2)
O2W-H2W1O3W	0.85 (1)	1.97 (1)	2.808 (2)	168 (2)
O2W-H2W2O4Wⁱⁱ	0.85 (1)	1.97 (1)	2.808 (2)	169 (2)
O3W-H3W1O4W	0.85 (1)	2.00 (1)	2.810 (2)	159 (2)
O3W-H3W2O1ⁱⁱⁱ	0.84 (1)	2.19 (1)	2.992 (2)	159 (2)
O4W-H4W1O2^iv	0.85 (1)	1.93 (1)	2.771 (2)	169 (3)
O4W-H4W2O3ⁱ	0.85 (1)	2.00 (1)	2.841 (2)	172 (3)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x, -y+2, -z+1; (iii) x, y+1, z; (iv) x, y+1, z+1.

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); method used to solve structure: atomic coordinates taken from the isostructural nickel analog; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2008).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT2668 ).

Acknowledgements

We thank the Heilongjiang Province Natural Science Foundation (No. B200501), the Scientific Fund for Remarkable Teachers of Heilongjiang Province (No. 1054G036), Heilongjiang University and the University of Malaya for supporting this work.

References

Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.
Deng, Z.-P., Gao, S. & Ng, S. W. (2006a). Acta Cryst. E62, m2904-m2905.
Deng, Z.-P., Gao, S. & Ng, S. W. (2006b). Acta Cryst. E62, m3423-m3424.
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Westrip, S. P. (2008). publCIF. In preparation.

metal-organic compounds