Poly[(μ(3)-hydrogenphosphato)(4H-1,2,4-triazole-κN(1))zinc].

The asymmetric unit of the title compound, [Zn(HPO(4))(C(2)H(3)N(3))](n), contains one Zn(2+) cation, one (HPO(4))(2-) anion and a 1,2,4 triazole ligand. The Zn(2+) cation is coordinated in a quite regular tetra-hedral 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-H⋯O and O-H⋯O 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 pan class="Chemical">zinc phosphates, see: Umeyama et al. (2012 ▶); Horike et al. (2012 ▶). For class="Chemical">phosclass="Chemical">pho­nate, carboxyl­ate and class="Chemical">pan class="Chemical">azolate compounds, see: Stock & Biswas (2012 ▶). For bond-valence analysis, see: Brown & Altermatt (1985 ▶).

Experimental

Crystal data

[class="Chemical">Zn(Hclass="Chemical">pan class="Chemical">PO4)(C2H3N3)]

M = 230.42

Orthorhombic,

a = 8.5467 (13) Å

b = 8.4344 (12) Å

c = 8.9674 (13) Å

V = 646.43 (16) Å3

Z = 4

Mo Kα radiation

μ = 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 > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.021

wR(F 2) = 0.051

S = 1.04

3318 reflections

100 parameters

1 restraint

H-atom parameters constrained

Δρmax = 0.46 e Å−3

Δρmin = −1.40 e Å−3

Absolute structure: Flack (1983 ▶), 1184 Friedel pairs

Flack parameter: 0.020 (6)

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 pan class="Disease">DIAMOND (Brandenburg, 2006 ▶); software used to class="Chemical">preclass="Chemical">pare material for class="Chemical">publication: PLATON (Sclass="Chemical">pek, 2009 ▶) and class="Chemical">publCIF (Westriclass="Chemical">p, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812044182/sj5276sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812044182/sj5276Isup2.hkl

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

[Zn(HPO4)(C2H3N3)]	F(000) = 456
Mr = 230.42	Dx = 2.368 Mg m−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 3318 reflections
a = 8.5467 (13) Å	θ = 4.1–40.2°
b = 8.4344 (12) Å	µ = 4.01 mm−1
c = 8.9674 (13) Å	T = 296 K
V = 646.43 (16) Å3	Block, colourless
Z = 4	0.24 × 0.18 × 0.12 mm

Bruker X8 APEXII diffractometer	3318 independent reflections
Radiation source: fine-focus sealed tube	3207 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 40.2°, θmin = 4.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1999)	h = −14→15
Tmin = 0.511, Tmax = 0.638	k = −13→15
8746 measured reflections	l = −16→14

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.021	H-atom parameters constrained
wR(F2) = 0.051	w = 1/[σ2(Fo2) + (0.0181P)2] where P = (Fo2 + 2Fc2)/3
S = 1.04	(Δ/σ)max = 0.002
3318 reflections	Δρmax = 0.46 e Å−3
100 parameters	Δρmin = −1.40 e Å−3
1 restraint	Absolute structure: Flack (1983), 1184 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.020 (6)

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.

Refinement. Refinement of F2 against all reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on all data will be even larger.

	x	y	z	Uiso*/Ueq
Zn1	0.832301 (12)	0.167666 (13)	0.51177 (2)	0.01245 (3)
P1	0.94990 (3)	0.03491 (3)	0.21240 (3)	0.01101 (4)
O1	0.84382 (9)	0.01275 (12)	0.34886 (10)	0.01568 (14)
O2	1.00560 (10)	−0.12805 (10)	0.16133 (10)	0.01765 (14)
O3	0.87260 (11)	0.13060 (13)	0.09170 (11)	0.02070 (16)
O4	1.09420 (9)	0.13727 (12)	0.26275 (11)	0.01867 (15)
H4	1.1612	0.0792	0.2988	0.028*
N1	0.85494 (13)	0.39236 (14)	0.44809 (12)	0.01976 (17)
N2	0.7928 (2)	0.50750 (18)	0.54065 (17)	0.0380 (3)
N3	0.90713 (16)	0.62060 (15)	0.35052 (15)	0.0269 (2)
H3	0.9420	0.6926	0.2913	0.032*
C1	0.8267 (2)	0.6419 (2)	0.4777 (2)	0.0356 (4)
H1	0.7988	0.7405	0.5158	0.043*
C2	0.9214 (2)	0.46424 (18)	0.33568 (19)	0.0295 (3)
H2	0.9715	0.4136	0.2568	0.035*

	U11	U22	U33	U12	U13	U23
Zn1	0.01506 (5)	0.00996 (5)	0.01234 (5)	−0.00078 (3)	−0.00004 (4)	0.00108 (4)
P1	0.01043 (8)	0.00993 (9)	0.01266 (9)	−0.00027 (7)	−0.00016 (8)	−0.00024 (8)
O1	0.0150 (3)	0.0176 (4)	0.0145 (3)	−0.0025 (2)	0.0026 (2)	−0.0032 (3)
O2	0.0218 (3)	0.0103 (3)	0.0209 (3)	−0.0001 (3)	0.0082 (3)	−0.0016 (3)
O3	0.0171 (3)	0.0248 (4)	0.0202 (4)	0.0019 (3)	−0.0041 (3)	0.0069 (3)
O4	0.0130 (3)	0.0132 (3)	0.0298 (4)	−0.0019 (2)	−0.0056 (3)	0.0002 (3)
N1	0.0269 (4)	0.0113 (4)	0.0212 (4)	0.0000 (3)	0.0032 (3)	0.0026 (3)
N2	0.0693 (10)	0.0169 (5)	0.0279 (7)	0.0023 (6)	0.0179 (6)	0.0004 (4)
N3	0.0365 (6)	0.0144 (4)	0.0299 (5)	−0.0042 (4)	0.0016 (5)	0.0081 (4)
C1	0.0667 (13)	0.0122 (5)	0.0279 (7)	−0.0014 (6)	0.0031 (6)	−0.0021 (5)
C2	0.0412 (7)	0.0161 (5)	0.0312 (7)	0.0034 (5)	0.0128 (5)	0.0091 (5)

Zn1—O3i	1.9179 (9)	O4—H4	0.8200
Zn1—O2ii	1.9570 (8)	N1—C2	1.3064 (18)
Zn1—O1	1.9624 (9)	N1—N2	1.3836 (19)
Zn1—N1	1.9888 (11)	N2—C1	1.299 (2)
P1—O3	1.5031 (10)	N3—C2	1.331 (2)
P1—O2	1.5250 (9)	N3—C1	1.343 (2)
P1—O1	1.5345 (9)	N3—H3	0.8600
P1—O4	1.5717 (9)	C1—H1	0.9300
O2—Zn1iii	1.9570 (8)	C2—H2	0.9300
O3—Zn1iv	1.9179 (9)
O3i—Zn1—O2ii	111.25 (4)	P1—O4—H4	109.5
O3i—Zn1—O1	102.44 (4)	C2—N1—N2	107.71 (12)
O2ii—Zn1—O1	111.16 (4)	C2—N1—Zn1	134.92 (11)
O3i—Zn1—N1	110.58 (5)	N2—N1—Zn1	117.34 (9)
O2ii—Zn1—N1	106.89 (4)	C1—N2—N1	105.42 (14)
O1—Zn1—N1	114.58 (5)	C2—N3—C1	105.33 (13)
O3—P1—O2	113.89 (6)	C2—N3—H3	127.3
O3—P1—O1	112.33 (5)	C1—N3—H3	127.3
O2—P1—O1	108.30 (5)	N2—C1—N3	111.50 (16)
O3—P1—O4	104.89 (6)	N2—C1—H1	124.3
O2—P1—O4	109.66 (5)	N3—C1—H1	124.3
O1—P1—O4	107.55 (5)	N1—C2—N3	110.04 (14)
P1—O1—Zn1	122.83 (5)	N1—C2—H2	125.0
P1—O2—Zn1iii	125.50 (5)	N3—C2—H2	125.0
P1—O3—Zn1iv	139.29 (6)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O2v	0.86	1.99	2.8427 (15)	175
O4—H4···O1vi	0.82	1.80	2.5978 (12)	164

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3⋯O2i	0.86	1.99	2.8427 (15)	175
O4—H4⋯O1ii	0.82	1.80	2.5978 (12)	164

Symmetry codes: (i) ; (ii) .