Diaqua­bis[5-(2-pyrid­yl)-1H-tetra­zolato-κ2 N 1,N 5]cobalt(II)

Zhen-Hai Sun; Ling-Bo Meng; Hua Lin

doi:10.1107/S160053680900470X

. 2009 Feb 18;65(Pt 3):m280. doi: 10.1107/S160053680900470X

Diaquabis[5-(2-pyridyl)-1H-tetrazolato-κ² N ¹,N ⁵]cobalt(II)

Zhen-Hai Sun ^a, Ling-Bo Meng ^a,^*, Hua Lin ^a

PMCID: PMC2968432 PMID: 21582066

Abstract

In the title compound, [Co(C₆H₄N₅)₂(H₂O)₂], the Co atom is bonded to two water molecules and two bidentate 5-(2-pyridyl)tetrazolate ligands resulting in a slightly distorted octahedral CoN₄O₂ coordination geometry. The Co^II cation is situated on a crystallographic center of inversion. The asymmetric unit therefore comprises one-half of the molecule. The four N atoms belonging to two bidentate 5-(2-pyridyl)tetrazolate ligands lie in the equatorial plane and the two associated water molecules are observed in the axial coordination sites. The crystal structure exhibits a three-dimensional supramolecular network assembled by intermolecular O—H⋯N hydrogen bonds.

Related literature

For general background, see: Caneschi et al. (1989 ▶); Tsukuda et al. (2002 ▶); Vostrikova et al. (2000 ▶); Kuchar et al. (2003 ▶)

Experimental

Crystal data

[Co(C₆H₄N₅)₂(H₂O)₂]
M _r = 387.25
Monoclinic,
a = 7.999 (2) Å
b = 12.870 (3) Å
c = 7.168 (2) Å
β = 95.99 (1)°
V = 733.8 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.20 mm⁻¹
T = 296 K
0.12 × 0.10 × 0.08 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T _min = 0.869, T _max = 0.910
3854 measured reflections
1346 independent reflections
1270 reflections with I > 2σ(I)
R _int = 0.012

Refinement

R[F ² > 2σ(F ²)] = 0.026
wR(F ²) = 0.073
S = 1.00
1346 reflections
122 parameters
3 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.29 e Å⁻³
Δρ_min = −0.39 e Å⁻³

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; 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 Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680900470X/im2097sup1.cif

e-65-0m280-sup1.cif^{(14.6KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S160053680900470X/im2097Isup2.hkl

e-65-0m280-Isup2.hkl^{(66.5KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H2W⋯N2ⁱ	0.82 (1)	2.00 (1)	2.798 (2)	168 (4)
O1W—H1W⋯N1ⁱⁱ	0.82 (1)	1.92 (1)	2.736 (2)	179 (3)

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Symmetry codes: (i) Inline graphic ; (ii) .

Acknowledgments

The authors are grateful for financial support from the Young Scholar Science Funds of the Science and Technology Bureau of Harbin City (grant No. 2003AFQXJ018).

supplementary crystallographic information

Comment

The design of different kinds of paramagnetic metal coordination architectures with appropriate organic radicals and coligands has been an important subject during the last decade because of its potential usages for molecule-based magnetic materials and optical devices (Caneschi et al., 1989; Tsukuda et al., 2002; Vostrikova et al., 2000; Kuchar et al., 2003). If organic radicals such as the tridentate nitronyl nitroxide radical or the bidentate nitroxide radical are used as an integral part of a ligand system a large number of building blocks with various potentional applications may be achieved. In this paper, we report the structure of the title compound, (I).

The molecular structure of the title compound is shown in Fig. 1. The Co^II atom (site symmetry 1) is bonded to two water molecules and two bidentate 5-(2-pyridyl)tetrazolato ligands resulting in a slightly distorterd octahedral CoN₄O₂ coordination geometry. The Co^II cation is situated on a crystallographic center of inversion. The asymmetric unit therefore comprises one half of the molecule. The four nitrogen atoms belonging to two bidentate 5-(2-pyridyl)tetrazolato ligands lie in the equatorial plane and the two associated water molecules are observed in the axial coordination sites. In the equatorial plane, the Co—N bond lengths are in the range of 2.142 (2)–2.173 (2) Å. The Co—O axial bond length is 2.093 (2) Å. It is also worth noticing that the three-dimensional supramolecular structure is assembled via complicated hydrogen bonds, shown in Fig. 2. The hydrogen bonds are listed in Table 1.

Experimental

A mixture of cobalt(II) dichloride hexhydrate (1 mmoL), 5-(2-pyridyl)tetrazolate (1 mmoL) in 20 ml mixed solvate(1:1) of methanol and water was refluxed for several hours. After cooling down the solution was filterated and the filtrate was kept in the ice box. One week later, red blocks of (I) were obtained with a yield of ca 56%. Anal. Calc. for C₁₂H₁₂CoN₁₀O₂: C 37.19, H 3.10, N 36.15%; Found: C 37.22, H 3.08, N 36.11%.