Dichloridobis[4-(1H-pyrazol-3-yl)pyridine-κN 1]zinc

Zheng-De Tan; Feng-Jiao Tan; Bo Tan; Cheng-Ming Zhang

doi:10.1107/S1600536811037585

. 2011 Sep 30;67(Pt 10):m1408. doi: 10.1107/S1600536811037585

Dichloridobis[4-(1H-pyrazol-3-yl)pyridine-κN ¹]zinc

Zheng-De Tan ^a,^*, Feng-Jiao Tan ^b, Bo Tan ^b, Cheng-Ming Zhang ^a

PMCID: PMC3201423 PMID: 22065794

Abstract

In the title compound, [ZnCl₂(C₈H₇N₃)₂], the Zn^II cation is coordinated by two Cl⁻ anions and two 4-(1H-pyrazol-3-yl)pyridine ligands in a distorted tetrahedral geometry. In the two 4-(1H-pyrazol-3-yl)pyridine ligands, the dihedral angles between the pyrazole and pyridine rings are 3.3 (3) and 13.3 (3)°. Intermolecular N—H⋯N and N—H⋯Cl hydrogen bonding is present in the crystal structure.

Related literature

For the synthesis of 4-(1H-pyrazol-3-yl)-pyridine, see: Davies et al. (2003 ▶). For a related complex, see: Davies et al. (2005 ▶).

Experimental

Crystal data

[ZnCl₂(C₈H₇N₃)₂]
M _r = 426.60
Monoclinic,
a = 12.306 (3) Å
b = 7.8827 (16) Å
c = 18.883 (4) Å
β = 94.82 (3)°
V = 1825.3 (6) Å³
Z = 4
Mo Kα radiation
μ = 1.65 mm⁻¹
T = 293 K
0.24 × 0.21 × 0.02 mm

Data collection

Rigaku SCXmini diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T _min = 0.693, T _max = 0.971
14854 measured reflections
3283 independent reflections
2052 reflections with I > 2σ(I)
R _int = 0.122

Refinement

R[F ² > 2σ(F ²)] = 0.080
wR(F ²) = 0.138
S = 1.11
3283 reflections
226 parameters
H-atom parameters constrained
Δρ_max = 0.42 e Å⁻³
Δρ_min = −0.30 e Å⁻³

Data collection: PROCESS-AUTO (Rigaku, 2006 ▶); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPII (Johnson, 1976 ▶); software used to prepare material for publication: SHELXL97.

Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811037585/xu5325sup1.cif

e-67-m1408-sup1.cif^{(16.9KB, cif)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811037585/xu5325Isup2.hkl

e-67-m1408-Isup2.hkl^{(161.1KB, hkl)}

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

Table 1. Selected bond lengths (Å).

Zn1—N1	2.041 (4)
Zn1—N2	2.032 (4)
Zn1—Cl1	2.2395 (17)
Zn1—Cl2	2.2241 (18)

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

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N4—H4A⋯N5ⁱ	0.86	2.23	2.945 (8)	140
N6—H6⋯Cl1ⁱⁱ	0.86	2.46	3.266 (5)	156

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

Acknowledgments

The authors acknowledge Hunan Provincial Department of Education for the Foundation of Xiang Norimichi (grant No. 2010 243).

supplementary crystallographic information

Comment

Pyridine derivatives are an important class of ligand for constructing metal–organic frameworks. From the structural point of view, 4-(1H-pyrazol-3-yl)-pyridine can be used as pyridines ligand in building coordination compounds. In the present paper, we present the structure of the complex ZnCl₂(C₈H₇N₃)₂.

As shown in Fig. 1, the Zn^II atom exhibits a tetrahedral coordination sphere, defined by two Cl atoms and two N atoms from two different 4-(1H-pyrazol-3-yl)-pyridine ligands. Intermolecular N—H···N and N—H···Cl hydrogen bonds can be seen in the three-dimensional supramolecular network of the compound (Fig. 2).

Experimental

4-(1H-Pyrazol-3-yl)-pyridine was prepared according to the published method of Davies et al. (2003). The aqueous solution (20 ml) containing ZnCl₂(0.1 mmol, 14 mg) and 4-(1H-pyrazol-3-yl)-pyridine (0.2 mmol, 29 mg) was stirred for a few minutes in air, and left to stand at room temperature for a few weeks, then the colorless crystals were obtained.