Poly[bis­(μ2-5-{4-[(1H-imidazol-1-yl)meth­yl]phen­yl}tetra­zolato)zinc]

Zhe Song

doi:10.1107/S1600536812050672

. 2013 Jan 9;69(Pt 2):m85. doi: 10.1107/S1600536812050672

Poly[bis(μ₂-5-{4-[(1H-imidazol-1-yl)methyl]phenyl}tetrazolato)zinc]

Zhe Song ^a,^*

PMCID: PMC3569184 PMID: 23424428

Abstract

In the title compound, [Zn(C₁₁H₉N₆)₂]_n, the Zn^II atom lies on an inversion center and is coordinated by four N atoms from four 5-[4-(1H-imidazol-1-ylmethyl)phenyl]tetrazolate ligands in a distorted tetrahedral geometry. The ligands bridge the Zn^II atoms, leading to the formation of a two-dimensional network parallel to (010). The structure is further stabilized by C—H⋯N, C—H⋯π and π–π [centroid–centroid distance = 3.7523 (11) Å] interactions within the network.

Related literature

For background to metal-organic architectures, see: Awaleh et al. (2005 ▶); Mooibroek & Gamez (2007 ▶); Su et al. (2009 ▶). For background to metal–azolate frameworks, see: Darling et al. (2012 ▶). For related structures, see: Huang et al. (2009 ▶); Su et al. (2009 ▶).

Experimental

Crystal data

[Zn(C₁₁H₉N₆)₂]
M _r = 515.85
Orthorhombic,
a = 16.1206 (12) Å
b = 9.3720 (7) Å
c = 14.6367 (11) Å
V = 2211.3 (3) Å³
Z = 4
Mo Kα radiation
μ = 1.15 mm⁻¹
T = 273 K
0.28 × 0.26 × 0.24 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T _min = 0.736, T _max = 0.752
11210 measured reflections
2105 independent reflections
1874 reflections with I > 2σ(I)
R _int = 0.020

Refinement

R[F ² > 2σ(F ²)] = 0.029
wR(F ²) = 0.081
S = 1.07
2105 reflections
159 parameters
H-atom parameters constrained
Δρ_max = 0.29 e Å⁻³
Δρ_min = −0.27 e Å⁻³

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: XP in SHELXTL and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Click here for additional data file.^{(15.2KB, cif)}

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812050672/zq2192sup1.cif

e-69-00m85-sup1.cif^{(15.2KB, cif)}

Click here for additional data file.^{(103.6KB, hkl)}

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812050672/zq2192Isup2.hkl

e-69-00m85-Isup2.hkl^{(103.6KB, hkl)}

Click here for additional data file.^{(5.8KB, cdx)}

Supplementary material file. DOI: 10.1107/S1600536812050672/zq2192Isup3.cdx

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

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

Cg2 is the centroid of the C1–C6 ring.

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C10—H10⋯N4ⁱ	0.93	2.45	3.344 (2)	163
C8—H8A⋯Cg2ⁱⁱ	0.97	2.88	3.692 (2)	142

Open in a new tab

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

Acknowledgments

This work was supported by the Natural Science Foundation of Changchun Normal University.

supplementary crystallographic information

Comment

Metal–Organic Frameworks (MOFs) continue to receive significant contemporary attention, reflecting their applications to fields as diverse as gas storage, separation, and catalysis (Mooibroek et al., 2007; Awaleh et al., 2005). Transition metal complexes using tetrazole derivatives as ligands are of great interest as many compounds based on these ligands have shown intriguing structures with interesting properties (Su et al., 2009; Darling et al., 2012). Recently, we obtained the title complex by the reaction of zincacetate with 5-(4-imidazol-1-yl-benzyl)-2H-tetrazole using hydrothermal method and its crystal structure is reported here.

In the title compound, the Zn^II atom lies on an inversion center and adopts a distorted tetrahedral coordination geometry, being coordinated by four N atoms from four azolate ligands (Fig. 1). The bridging azolate ligands allow the formation of a two-dimensional network parallel to (010) (Fig. 2), while in a related structure the azolate C₁₁H₉N₆ ligands form one-dimensional chains with the Zn^II atoms (Huang et al., 2009). The crystal structure is further stabilized by C–H···N, C–H···π and and π-π interactions within the network (see Geometric parameters and Table 1: Cg1 and Cg2 corresponding to the centroids of the N1-N2-N3-N4-C7 and C1–C6 rings, respectively).

Experimental

A mixture of Zn(OAc)₂.2H₂O (0.2 mmol, 0.043 g), 5-(4-imidazol-1-yl-benzyl)-2H-tetrazole (0.2 mmol, 0.045 g), NH₃.H₂O (2 mL), EtOH (5 ml) and water (5 ml) was sealed in a 15 ml Teflon-lined reactor, which was heated at 100°C for 72 h and then gradually cooled to room temperature. Colourless crystals were obtained.