Poly[(μ3-hydrogenphosphato)(4H-1,2,4-triazole-κN1)zinc]

Aitenneite, H.; El Bouari, A.; Sebti, S.; Saadi, M.; El Ammari, L.; Adil, K.

doi:10.1107/S1600536812044182

Volume 68
Part 11
Pages m1426-m1427
November 2012

Received 22 October 2012
Accepted 24 October 2012
Online 31 October 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (N-C) = 0.002 Å
R = 0.021
wR = 0.051
Data-to-parameter ratio = 33.2
Details

Poly[(₃-hydrogenphosphato)(4H-1,2,4-triazole-N¹)zinc]

Hafid Aitenneite,^a ^* Abdeslam El Bouari,^a Said Sebti,^b Mohamed Saadi,^c Lahcen El Ammari ^d and Karim Adil ^e

^aLaboratoire de Chimie des Matériaux Solides, Faculté des Sciences Ben M'sik Casablanca, Morocco,^bLaboratoire de Chimie Organique Catalyse et Environnement, Faculté des Sciences Ben M'sik Casablanca, Morocco,^cLaboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Batouta, BP 1014, Rabat, Morocco,^dLaboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Batouta, BP 1014, Rabat, Morocco., and ^eLUNAM Université, Université du Maine, CNRS UMR 6283, Institut des Molécules et Matériaux du Mans, Avenue Olivier Messiaen, 72085 Le Mans CEDEX 9, France
Correspondence e-mail: h_aitenneite@yahoo.com

The asymmetric unit of the title compound, [Zn(HPO₄)(C₂H₃N₃)]_n, contains one Zn²⁺ cation, one (HPO₄)^2- anion and a 1,2,4 triazole ligand. The Zn²⁺ cation is coordinated in a quite regular tetrahedral geometry by O atoms from three phosphate groups and a tertiary N atom from the triazole ring. Each phosphate anion is connected to three Zn^II cations, leading to a series of corrugated organic-inorganic layers parallel to the ac plane. The overall structure involves stacking of complex hybrid organic-inorganic layers along the b axis. Cohesion in the crystal is ensured by an infinite three-dimensional network of N-HO and O-HO hydrogen bonds between the phosphate groups and the triazole ligands.

Related literature

For background to potential applications of similar compounds, see: Horcajada et al. (2012); Li et al. (2012); Wang et al. (2012); Yoon et al. (2012). For hybrid compounds with zinc phosphates, see: Umeyama et al. (2012); Horike et al. (2012). For phosphonate, carboxylate and azolate compounds, see: Stock & Biswas (2012). For bond-valence analysis, see: Brown & Altermatt (1985).

Experimental

Crystal data

[Zn(HPO₄)(C₂H₃N₃)]
M_r = 230.42
Orthorhombic, P c a 2₁
a = 8.5467 (13) Å
b = 8.4344 (12) Å
c = 8.9674 (13) Å
V = 646.43 (16) Å³
Z = 4
Mo K radiation
= 4.01 mm^-1
T = 296 K
0.24 × 0.18 × 0.12 mm

Data collection

Bruker X8 APEXII diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1999) T_min = 0.511, T_max = 0.638
8746 measured reflections
3318 independent reflections
3207 reflections with I > 2(I)
R_int = 0.029

Refinement

R[F² > 2(F²)] = 0.021
wR(F²) = 0.051
S = 1.04
3318 reflections
100 parameters
1 restraint
H-atom parameters constrained
_max = 0.46 e Å^-3
_min = -1.40 e Å^-3
Absolute structure: Flack (1983), 1184 Friedel pairs
Flack parameter: 0.020 (6)

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N3-H3O2ⁱ	0.86	1.99	2.8427 (15)	175
O4-H4O1ⁱⁱ	0.82	1.80	2.5978 (12)	164
Symmetry codes: (i) x, y+1, z; (ii) $[x+{\script{1\over 2}}, -y, z]$ .

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: PLATON (Spek, 2009) and publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SJ5276 ).

Acknowledgements

The authors thank the Unit of Support for Technical and Scientific Research (UATRS, CNRST) for the X-ray measurements.

References

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