{Bis[4-(2-pyrid­yl)pyrimidin-2-yl] sulfide}dibromidocobalt(II)

Li, C.-Y.; Tong, X.-L.; Hu, T.-L.

doi:10.1107/S1600536808015821

Volume 64
Part 7
Page m856
July 2008

Received 15 May 2008
Accepted 26 May 2008
Online 7 June 2008

Key indicators
Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R = 0.028
wR = 0.062
Data-to-parameter ratio = 15.4
Details

{Bis[4-(2-pyridyl)pyrimidin-2-yl] sulfide}dibromidocobalt(II)

Cai-Yun Li,^a Xiao-Lan Tong ^b and Tong-Liang Hu ^b ^*

^aDepartment of Pharmaceutical Science, Tianjin Medical College, Tianjin 300222, People's Republic of China, and ^bDepartment of Chemistry, Nankai University, Tianjin 300071, People's Republic of China
Correspondence e-mail: tlhu@nankai.edu.cn

The title compound, [CoBr₂(C₁₈H₁₂N₆S)], is a mononuclear complex in which a twofold rotation axis passes through the Co and S atoms. The Co^II center is six-coordinated by four N atoms from one bis[4-(2-pyridyl)pyrimidin-2-yl] sulfide (L) ligand and two bromide anions, forming an octahedral coordination geometry, where the four donor N atoms are located in the equatorial plane and the Br atoms occupy the axial positions. The sum of the bond angles around the Co atom in the equatorial plane is 360.5°, with the four N atoms and the central Co atom almost coplanar. In the crystal structure, the mononuclear units are linked by [pi] - [pi] stacking interactions (the interplanar distances are 3.469 and 3.533 Å, and the corresponding centroid-centroid distances are 3.791 and 3.896 Å) into a three-dimensional supramolecular network.

Related literature

For related literature, see: de Faria et al. (2007); Teles et al. (2006); Li & Bu (2008); Bridson & Walker (1970).

Experimental

Crystal data

[CoBr₂(C₁₈H₁₂N₆S)]
M_r = 563.15
Monoclinic, C 2/c
a = 15.191 (5) Å
b = 10.350 (4) Å
c = 13.338 (5) Å
= 112.312 (5)°
V = 1940.0 (12) Å³
Z = 4
Mo K radiation
= 5.13 mm^-1
T = 294 (2) K
0.20 × 0.18 × 0.14 mm

Data collection

Bruker SMART 1000 CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1998) T_min = 0.375, T_max = 0.489
5288 measured reflections
1970 independent reflections
1456 reflections with I > 2(I)
R_int = 0.036

Refinement

R[F² > 2(F²)] = 0.028
wR(F²) = 0.061
S = 1.04
1970 reflections
128 parameters
H-atom parameters constrained
_max = 0.39 e Å^-3
_min = -0.36 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Br1-Co1	2.6178 (10)
Co1-N2	2.099 (2)
Co1-N1	2.125 (2)

N2ⁱ-Co1-N2	96.18 (13)
N2-Co1-N1	78.04 (9)
N1-Co1-N1ⁱ	108.24 (13)
N2-Co1-Br1	86.87 (7)
N1-Co1-Br1	92.90 (7)
Symmetry code: (i) $[-x+1, y, -z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BQ2083 ).

Acknowledgements

The authors thank Nankai University for supporting this work.

References

Bridson, M. E. & Walker, W. R. (1970). Aust. J. Chem. 23, 1191-1197.
Bruker (1998). SMART (Version 5.051), SAINT (Version 5.01), SADABS (Version 2.03) and SHELXTL (Version 6.1). Bruker AXS Inc., Madison, Wisconsin, USA.
Faria, D. M. de, Yoshida, M. I., Pinheiro, C. B., Guedes, K. J., Krambrock, K., Diniz, R., de Oliveira, L. F. C. & Machado, F. C. (2007). Polyhedron, 26, 4525-4532.
Li, J. R. & Bu, X. H. (2008). Eur. J. Inorg. Chem. pp. 27-40.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Teles, W. M., Marinho, M. V., Yoshida, M. I., Speziali, N. L., Krambrock, K., Pinheiro, C. B., Pinhal, N. M., Leitão, A. A. & Machado, F. C. (2006). Inorg. Chim. Acta, 359, 4613-4618.

metal-organic compounds