Di-μ-chlorido-bis­{aqua­chlorido[3-ethyl-4-phenyl-5-(2-pyrid­yl)-4H-1,2,4-triazole-κ2 N 1,N 5]manganese(II)}

Zuoxiang Wang; Ixaoning Gong; Chunyi Liu; Xiaoming Zhang

doi:10.1107/S1600536808044103

. 2009 Jan 8;65(Pt 2):m157. doi: 10.1107/S1600536808044103

Di-μ-chlorido-bis{aquachlorido[3-ethyl-4-phenyl-5-(2-pyridyl)-4H-1,2,4-triazole-κ² N ¹,N ⁵]manganese(II)}

Zuoxiang Wang ^a,^*, Ixaoning Gong ^a, Chunyi Liu ^b, Xiaoming Zhang ^a

PMCID: PMC2968385 PMID: 21581769

Abstract

In the centrosymmetric dinuclear title compound, [Mn₂Cl₄(C₁₅H₁₄N₄)₂(H₂O)₂], the Mn^II atom is coordinated by an N,N′-bidentate ligand, a water molecule, a terminal chloride ion and two bridging chloride ions in a distorted MnN₂OCl₃ octahedral geometry. The Mn⋯Mn separation is 3.6563 (9) Å. In the crystal structure, O—H⋯N and O—H⋯Cl hydrogen bonds help to establish the packing.

Related literature

For background, see: Klingele et al. (2005 ▶), Kume et al. (2006 ▶).

Experimental

Crystal data

[Mn₂Cl₄(C₁₅H₁₄N₄)₂(H₂O)₂]
M _r = 788.32
Monoclinic,
a = 9.9369 (15) Å
b = 8.9369 (13) Å
c = 19.642 (3) Å
β = 103.323 (2)°
V = 1697.3 (4) Å³
Z = 2
Mo Kα radiation
μ = 1.10 mm⁻¹
T = 293 (2) K
0.32 × 0.26 × 0.24 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T _min = 0.72, T _max = 0.77
8811 measured reflections
3329 independent reflections
2364 reflections with I > 2σ(I)
R _int = 0.045

Refinement

R[F ² > 2σ(F ²)] = 0.053
wR(F ²) = 0.105
S = 1.02
3329 reflections
209 parameters
H-atom parameters constrained
Δρ_max = 0.35 e Å⁻³
Δρ_min = −0.44 e Å⁻³

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; 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 Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808044103/hb2883sup1.cif

e-65-0m157-sup1.cif^{(17.8KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808044103/hb2883Isup2.hkl

e-65-0m157-Isup2.hkl^{(163.3KB, hkl)}

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

Table 1. Selected geometric parameters (Å, °).

Mn1—O1	2.273 (2)
Mn1—N2	2.280 (3)
Mn1—N1	2.344 (3)
Mn1—Cl2	2.4544 (11)
Mn1—Cl1	2.5252 (11)
Mn1—Cl1ⁱ	2.5387 (11)

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Mn1—Cl1—Mn1ⁱ

92.45 (4)

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Symmetry code: (i) Inline graphic .

Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯Cl2ⁱⁱ	0.85	2.28	3.122 (3)	170
O1—H1C⋯N3ⁱⁱ	0.85	2.12	2.875 (4)	148

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Symmetry code: (ii) Inline graphic .

Acknowledgments

The authors are grateful to Jingye Pharmachemical Pilot Plant for financial assistance through project No. 8507041056.

supplementary crystallographic information

Comment

The 1,2,4-triazole ring can act as a bidentate ligand in coordination chemistry (e.g. Klingele et al., 2005; Kume et al. 2006). We report here the synthesis and crystal structure analysis of the title compound, (I).

The structure of (I) is shown in Fig.1. The title compound is a centrosymmetric dinuclear maganese(II) complex bridged by two chloride ions (Table 1). The dihedral angle between the triazole and pyridine rings is 9.42 (24)°, and that between the triazole and benzene rings is 80.53 (12)°. In the crystal, O—H···N and O—H···Cl hydrogen bonds (Table 2) help to establish the packing.

Experimental

To a warm solution of 0.501 g of 3-ethyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole (2.0 mmol) in 10 ml ethanol, 0.792 g of manganese(II) chloride tetrahydrate (4.0 mmol) in 10 ml water was added. The filtrate was left to stand at room temperature for several days, and pale yellow blocks of (I) were collected.