catena-Poly[[dibromidozinc(II)]-μ-4-(3-pyrid-yl)-4H-1,2,4-triazole].

The title complex, [ZnBr(2)(C(7)H(6)N(4))](n), was formed under hydro-thermal conditions using the ligand 4-(3-pyrid-yl)-4H-1,2,4-triazole (L). The unique Zn(II) ion is coordinated by one triazole N atom, one pyridine N atom and two Br atoms in a slightly distorted tetra-hedral coordination environment. Symmetry-related Zn(II) ions are connected by bridging L ligands into chains parallel to [001] in which the Zn⋯Zn separation is 8.643 (7) Å. In the crystal structure, weak inter-molecular C-H⋯Br hydrogen bonds link the chains into a three-dimensional network.

Related literature

For the preparation of the ligand used to synthesize the title compound, see: Gioia et al. (1988 ▶). For background literature on supra­molecular polymer chemistry, see: Lehn (1995 ▶); Ouahab (1997 ▶). For complexes incorporating n class="Chemical">4-3-pyridyl-1,2,4-triazole ligands, see: Moulton & Zaworotko (2001 ▶); Pan et al. (2001 ▶); Prior & Rosseinsky (2001 ▶); Ma et al. (2001 ▶); Ding et al. (2006 ▶).

Experimental

Crystal data

[ZnBr2(C7n class="Species">H6N4)]

M = 371.35

Monoclinic,

a = 6.787 (6) Å

b = 18.769 (15) Å

c = 8.643 (7) Å

β = 101.316 (11)°

V = 1079.6 (15) Å3

Z = 4

Mo Kα radiation

μ = 9.64 mm−1

T = 293 K

0.18 × 0.12 × 0.06 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.522, T max = 1.000

5681 measured reflections

1903 independent reflections

1510 reflections with I > 2σ(I)

R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.039

wR(F 2) = 0.090

S = 1.10

1903 reflections

128 parameters

H-atom parameters constrained

Δρmax = 0.65 e Å−3

Δρmin = −0.60 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (n class="Chemical">Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810026188/lh5068sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810026188/lh5068Isup2.hkl

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

[ZnBr2(C7H6N4)]	F(000) = 704
Mr = 371.35	Dx = 2.285 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1387 reflections
a = 6.787 (6) Å	θ = 2.6–24.1°
b = 18.769 (15) Å	µ = 9.64 mm−1
c = 8.643 (7) Å	T = 293 K
β = 101.316 (11)°	Block, colorless
V = 1079.6 (15) Å3	0.18 × 0.12 × 0.06 mm
Z = 4

Bruker APEXII diffractometer	1903 independent reflections
Radiation source: fine-focus sealed tube	1510 reflections with I > 2σ(I)
graphite	Rint = 0.041
φ and ω scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→8
Tmin = 0.522, Tmax = 1.000	k = −22→22
5681 measured reflections	l = −10→7

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039	H-atom parameters constrained
wR(F2) = 0.090	w = 1/[σ2(Fo2) + (0.0105P)2 + 4.1488P] where P = (Fo2 + 2Fc2)/3
S = 1.10	(Δ/σ)max = 0.001
1903 reflections	Δρmax = 0.65 e Å−3
128 parameters	Δρmin = −0.60 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008)
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00010 (0)

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'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 > σ(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	0.39470 (11)	0.63872 (4)	0.68138 (8)	0.0337 (2)
Br1	0.61578 (12)	0.54147 (4)	0.76801 (9)	0.0506 (3)
Br2	0.54852 (11)	0.74575 (4)	0.62834 (9)	0.0469 (2)
N1	0.2184 (8)	0.6476 (3)	0.8432 (5)	0.0334 (12)
N2	0.0687 (8)	0.6990 (3)	0.8251 (6)	0.0435 (14)
N3	0.0872 (8)	0.6435 (3)	1.0539 (5)	0.0324 (12)
N4	0.1730 (8)	0.6178 (3)	1.4833 (5)	0.0339 (12)
C1	−0.1373 (10)	0.5977 (4)	1.2212 (8)	0.0419 (17)
H1	−0.2388	0.5907	1.1332	0.050*
C2	−0.1642 (11)	0.5823 (4)	1.3737 (8)	0.0513 (19)
H2	−0.2868	0.5653	1.3907	0.062*
C3	−0.0079 (10)	0.5926 (4)	1.4974 (8)	0.0415 (17)
H3	−0.0279	0.5815	1.5980	0.050*
C4	0.2014 (10)	0.6340 (3)	1.3381 (7)	0.0373 (15)
H4	0.3248	0.6520	1.3251	0.045*
C5	0.0513 (10)	0.6243 (3)	1.2085 (7)	0.0333 (15)
C6	−0.0101 (11)	0.6954 (4)	0.9528 (8)	0.0451 (17)
H6	−0.1155	0.7235	0.9722	0.054*
C7	0.2253 (9)	0.6162 (3)	0.9792 (7)	0.0322 (14)
H7	0.3142	0.5799	1.0188	0.039*

	U11	U22	U33	U12	U13	U23
Zn1	0.0344 (4)	0.0455 (5)	0.0238 (4)	−0.0007 (3)	0.0122 (3)	0.0026 (3)
Br1	0.0527 (5)	0.0476 (4)	0.0534 (5)	0.0094 (4)	0.0153 (4)	0.0096 (3)
Br2	0.0419 (4)	0.0489 (4)	0.0529 (5)	−0.0042 (3)	0.0168 (3)	0.0093 (3)
N1	0.033 (3)	0.047 (3)	0.021 (2)	0.002 (3)	0.007 (2)	0.003 (2)
N2	0.042 (4)	0.055 (4)	0.036 (3)	0.011 (3)	0.015 (3)	0.012 (3)
N3	0.033 (3)	0.045 (3)	0.022 (2)	0.000 (2)	0.010 (2)	0.002 (2)
N4	0.041 (3)	0.042 (3)	0.023 (3)	−0.001 (3)	0.015 (2)	0.002 (2)
C1	0.038 (4)	0.057 (4)	0.031 (3)	−0.006 (3)	0.009 (3)	−0.002 (3)
C2	0.044 (5)	0.067 (5)	0.045 (4)	−0.014 (4)	0.014 (4)	0.002 (4)
C3	0.044 (4)	0.054 (4)	0.029 (3)	−0.010 (3)	0.013 (3)	0.006 (3)
C4	0.041 (4)	0.047 (4)	0.029 (3)	−0.002 (3)	0.019 (3)	0.002 (3)
C5	0.042 (4)	0.039 (3)	0.021 (3)	−0.002 (3)	0.013 (3)	−0.003 (3)
C6	0.041 (4)	0.052 (4)	0.046 (4)	0.011 (3)	0.019 (3)	0.006 (3)
C7	0.036 (4)	0.038 (3)	0.023 (3)	0.003 (3)	0.008 (3)	0.000 (3)

Zn1—N1	2.018 (5)	N4—Zn1ii	2.083 (5)
Zn1—N4i	2.083 (5)	C1—C2	1.396 (9)
Zn1—Br2	2.3502 (18)	C1—C5	1.397 (9)
Zn1—Br1	2.3880 (17)	C1—H1	0.9300
N1—C7	1.308 (7)	C2—C3	1.364 (9)
N1—N2	1.388 (7)	C2—H2	0.9300
N2—C6	1.319 (8)	C3—H3	0.9300
N3—C7	1.339 (8)	C4—C5	1.370 (9)
N3—C6	1.386 (8)	C4—H4	0.9300
N3—C5	1.450 (7)	C6—H6	0.9300
N4—C4	1.341 (7)	C7—H7	0.9300
N4—C3	1.343 (8)
N1—Zn1—N4i	98.9 (2)	C3—C2—C1	119.0 (6)
N1—Zn1—Br2	114.26 (15)	C3—C2—H2	120.5
N4i—Zn1—Br2	106.11 (14)	C1—C2—H2	120.5
N1—Zn1—Br1	105.51 (15)	N4—C3—C2	124.2 (6)
N4i—Zn1—Br1	114.96 (15)	N4—C3—H3	117.9
Br2—Zn1—Br1	116.02 (7)	C2—C3—H3	117.9
C7—N1—N2	108.1 (5)	N4—C4—C5	120.9 (6)
C7—N1—Zn1	131.6 (4)	N4—C4—H4	119.5
N2—N1—Zn1	120.0 (4)	C5—C4—H4	119.5
C6—N2—N1	106.1 (5)	C4—C5—C1	121.9 (6)
C7—N3—C6	104.9 (5)	C4—C5—N3	119.2 (6)
C7—N3—C5	127.6 (5)	C1—C5—N3	118.9 (5)
C6—N3—C5	127.6 (5)	N2—C6—N3	110.0 (6)
C4—N4—C3	117.8 (6)	N2—C6—H6	125.0
C4—N4—Zn1ii	120.9 (4)	N3—C6—H6	125.0
C3—N4—Zn1ii	121.1 (4)	N1—C7—N3	110.9 (6)
C2—C1—C5	116.1 (6)	N1—C7—H7	124.6
C2—C1—H1	122.0	N3—C7—H7	124.6
C5—C1—H1	122.0
N4i—Zn1—N1—C7	127.0 (6)	N4—C4—C5—N3	179.0 (5)
Br2—Zn1—N1—C7	−120.8 (5)	C2—C1—C5—C4	0.6 (10)
Br1—Zn1—N1—C7	7.9 (6)	C2—C1—C5—N3	−178.1 (6)
N4i—Zn1—N1—N2	−59.6 (5)	C7—N3—C5—C4	61.5 (9)
Br2—Zn1—N1—N2	52.7 (5)	C6—N3—C5—C4	−116.6 (7)
Br1—Zn1—N1—N2	−178.7 (4)	C7—N3—C5—C1	−119.8 (7)
C7—N1—N2—C6	−0.7 (7)	C6—N3—C5—C1	62.1 (9)
Zn1—N1—N2—C6	−175.6 (4)	N1—N2—C6—N3	0.8 (8)
C5—C1—C2—C3	−1.1 (10)	C7—N3—C6—N2	−0.6 (7)
C4—N4—C3—C2	0.1 (10)	C5—N3—C6—N2	177.8 (6)
Zn1ii—N4—C3—C2	175.4 (6)	N2—N1—C7—N3	0.3 (7)
C1—C2—C3—N4	0.8 (11)	Zn1—N1—C7—N3	174.4 (4)
C3—N4—C4—C5	−0.7 (9)	C6—N3—C7—N1	0.2 (7)
Zn1ii—N4—C4—C5	−176.0 (5)	C5—N3—C7—N1	−178.3 (6)
N4—C4—C5—C1	0.4 (10)

D—H···A	D—H	H···A	D···A	D—H···A
C7—H7···Br1iii	0.93	2.92	3.711 (7)	145
C6—H6···Br2iv	0.93	2.93	3.779 (8)	153

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C7—H7⋯Br1i	0.93	2.92	3.711 (7)	145
C6—H6⋯Br2ii	0.93	2.93	3.779 (8)	153

Symmetry codes: (i) ; (ii) .