Bis[μ-1,2-bis-(1,2,4-triazol-4-yl)ethane]bis-[diiodidozinc(II)].

In the title dinuclear complex, [Zn(2)I(4)(C(6)H(8)N(6))(2)], two Zn(II )atoms are bridged by two 1,2-bis-(1,2,4-triazol-4-yl)ethane (btre) ligands, forming a centrosymmetric metallacycle. The coordination geometry of the Zn(II) ion is distorted tetra-hedral with the coordination sphere formed by two N atoms from the triazole rings of two symmetry-related btre ligands and two iodide ligands.

Related literature

For the isostructural zinc complexes [Zn2(btre)2 X 4], where X = Cl, Br, see: Habit et al. (2009 ▶). For other triazole coordin­ation compounds, see: Haasnoot (2000 ▶); Li et al. (2003 ▶); Zhang et al. (2007 ▶); Zhu et al. (2004 ▶).

Experimental

Crystal data

[Zn2I4(C6H8N6)2]

M = 966.71

Monoclinic,

a = 20.241 (5) Å

b = 7.3847 (14) Å

c = 17.348 (4) Å

β = 97.375 (5)°

V = 2571.6 (9) Å3

Z = 4

Mo Kα radiation

μ = 6.69 mm−1

T = 293 K

0.59 × 0.21 × 0.20 mm

Data collection

Rigaku Mercury CCD diffractometer

Absorption correction: multi-scan (REQAB; Jacobson, 1998 ▶) T min = 0.110, T max = 0.348

11703 measured reflections

2339 independent reflections

2063 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.039

wR(F 2) = 0.106

S = 1.07

2339 reflections

136 parameters

H-atom parameters constrained

Δρmax = 0.69 e Å−3

Δρmin = −1.31 e Å−3

Data collection: CrystalClear (Rigaku, 2000 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810014121/gk2262sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810014121/gk2262Isup2.hkl

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

[Zn2I4(C6H8N6)2]	F(000) = 1776
Mr = 966.71	Dx = 2.497 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71070 Å
Hall symbol: -c 2yc	Cell parameters from 4578 reflections
a = 20.241 (5) Å	θ = 3.1–25.4°
b = 7.3847 (14) Å	µ = 6.69 mm−1
c = 17.348 (4) Å	T = 293 K
β = 97.375 (5)°	Block, yellow
V = 2571.6 (9) Å3	0.59 × 0.21 × 0.20 mm
Z = 4

Rigaku Mercury CCD diffractometer	2339 independent reflections
Radiation source: fine-focus sealed tube	2063 reflections with I > 2σ(I)
graphite	Rint = 0.040
ω scans	θmax = 25.3°, θmin = 3.1°
Absorption correction: multi-scan (REQAB; Jacobson, 1998)	h = −23→24
Tmin = 0.110, Tmax = 0.348	k = −8→8
11703 measured reflections	l = −20→20

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.106	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0585P)2 + 4.1632P] where P = (Fo2 + 2Fc2)/3
2339 reflections	(Δ/σ)max = 0.001
136 parameters	Δρmax = 0.69 e Å−3
0 restraints	Δρmin = −1.31 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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	0.13008 (3)	−0.08434 (9)	0.58428 (4)	0.0339 (2)
I1	0.05228 (2)	0.08983 (6)	0.66190 (3)	0.04764 (18)
I2	0.09753 (2)	−0.41797 (6)	0.57188 (3)	0.05286 (19)
N1	0.1311 (2)	0.0385 (7)	0.4806 (3)	0.0372 (11)
N2	0.1752 (3)	−0.0096 (9)	0.4306 (3)	0.0571 (15)
N3	0.1084 (2)	0.2012 (7)	0.3770 (2)	0.0340 (10)
N4	0.2741 (2)	0.5707 (6)	0.3664 (3)	0.0375 (11)
N5	0.2601 (3)	0.6027 (9)	0.2874 (3)	0.0580 (17)
N6	0.1672 (2)	0.5550 (7)	0.3363 (3)	0.0365 (11)
C1	0.0918 (3)	0.1627 (8)	0.4480 (3)	0.0361 (13)
H1A	0.0573	0.2171	0.4702	0.043*
C2	0.1604 (4)	0.0924 (10)	0.3697 (4)	0.0543 (19)
H2A	0.1831	0.0903	0.3264	0.065*
C3	0.2178 (3)	0.5456 (8)	0.3934 (3)	0.0389 (14)
H3A	0.2135	0.5241	0.4453	0.047*
C4	0.1964 (4)	0.5905 (10)	0.2722 (4)	0.057 (2)
H4A	0.1732	0.6044	0.2227	0.069*
C5	0.0761 (3)	0.3322 (10)	0.3219 (3)	0.0466 (16)
H5A	0.0282	0.3217	0.3209	0.056*
H5B	0.0867	0.3030	0.2704	0.056*
C6	0.0963 (3)	0.5244 (9)	0.3406 (4)	0.0441 (15)
H6A	0.0702	0.6049	0.3045	0.053*
H6B	0.0867	0.5535	0.3926	0.053*

	U11	U22	U33	U12	U13	U23
Zn1	0.0336 (4)	0.0388 (4)	0.0292 (4)	−0.0052 (3)	0.0042 (3)	0.0017 (3)
I1	0.0509 (3)	0.0455 (3)	0.0502 (3)	−0.00351 (19)	0.0210 (2)	−0.00607 (18)
I2	0.0723 (4)	0.0381 (3)	0.0476 (3)	−0.01108 (19)	0.0055 (2)	−0.00284 (17)
N1	0.042 (3)	0.040 (3)	0.031 (2)	−0.002 (2)	0.011 (2)	0.002 (2)
N2	0.057 (4)	0.071 (4)	0.047 (3)	0.020 (3)	0.020 (3)	0.015 (3)
N3	0.033 (2)	0.040 (3)	0.028 (2)	−0.005 (2)	0.0016 (19)	0.004 (2)
N4	0.035 (3)	0.047 (3)	0.030 (2)	−0.004 (2)	0.004 (2)	0.004 (2)
N5	0.042 (3)	0.102 (5)	0.029 (3)	−0.005 (3)	0.002 (2)	0.010 (3)
N6	0.031 (2)	0.046 (3)	0.032 (2)	−0.002 (2)	0.002 (2)	0.008 (2)
C1	0.037 (3)	0.038 (3)	0.035 (3)	−0.004 (3)	0.010 (3)	0.001 (3)
C2	0.066 (4)	0.067 (5)	0.034 (3)	0.008 (4)	0.019 (3)	0.010 (3)
C3	0.041 (3)	0.044 (3)	0.032 (3)	−0.004 (3)	0.007 (3)	0.001 (3)
C4	0.050 (4)	0.089 (6)	0.031 (3)	−0.007 (4)	−0.001 (3)	0.017 (3)
C5	0.037 (3)	0.068 (4)	0.032 (3)	−0.012 (3)	−0.007 (3)	0.009 (3)
C6	0.034 (3)	0.058 (4)	0.040 (3)	0.007 (3)	0.003 (3)	0.016 (3)

Zn1—N1	2.017 (5)	N5—C4	1.285 (9)
Zn1—N4i	2.019 (5)	N6—C3	1.333 (7)
Zn1—I1	2.5479 (8)	N6—C4	1.351 (8)
Zn1—I2	2.5523 (9)	N6—C6	1.463 (7)
N1—C1	1.296 (7)	C1—H1A	0.9300
N1—N2	1.369 (7)	C2—H2A	0.9300
N2—C2	1.301 (8)	C3—H3A	0.9300
N3—C2	1.342 (8)	C4—H4A	0.9300
N3—C1	1.350 (7)	C5—C6	1.502 (9)
N3—C5	1.455 (8)	C5—H5A	0.9700
N4—C3	1.301 (7)	C5—H5B	0.9700
N4—N5	1.384 (7)	C6—H6A	0.9700
N4—Zn1i	2.019 (5)	C6—H6B	0.9700
N1—Zn1—N4i	103.68 (19)	N3—C1—H1A	125.2
N1—Zn1—I1	108.78 (14)	N2—C2—N3	111.8 (5)
N4i—Zn1—I1	112.08 (14)	N2—C2—H2A	124.1
N1—Zn1—I2	113.03 (14)	N3—C2—H2A	124.1
N4i—Zn1—I2	107.90 (14)	N4—C3—N6	110.5 (5)
I1—Zn1—I2	111.19 (3)	N4—C3—H3A	124.7
C1—N1—N2	108.7 (5)	N6—C3—H3A	124.7
C1—N1—Zn1	129.1 (4)	N5—C4—N6	112.3 (6)
N2—N1—Zn1	122.1 (4)	N5—C4—H4A	123.9
C2—N2—N1	105.3 (5)	N6—C4—H4A	123.9
C2—N3—C1	104.5 (5)	N3—C5—C6	113.5 (5)
C2—N3—C5	128.9 (5)	N3—C5—H5A	108.9
C1—N3—C5	126.6 (5)	C6—C5—H5A	108.9
C3—N4—N5	107.7 (5)	N3—C5—H5B	108.9
C3—N4—Zn1i	133.9 (4)	C6—C5—H5B	108.9
N5—N4—Zn1i	118.4 (4)	H5A—C5—H5B	107.7
C4—N5—N4	105.3 (5)	N6—C6—C5	112.1 (5)
C3—N6—C4	104.2 (5)	N6—C6—H6A	109.2
C3—N6—C6	128.2 (5)	C5—C6—H6A	109.2
C4—N6—C6	127.5 (5)	N6—C6—H6B	109.2
N1—C1—N3	109.6 (5)	C5—C6—H6B	109.2
N1—C1—H1A	125.2	H6A—C6—H6B	107.9
N4i—Zn1—N1—C1	−131.9 (5)	C1—N3—C2—N2	0.9 (8)
I1—Zn1—N1—C1	−12.5 (5)	C5—N3—C2—N2	−178.9 (6)
I2—Zn1—N1—C1	111.5 (5)	N5—N4—C3—N6	1.5 (7)
N4i—Zn1—N1—N2	51.5 (5)	Zn1i—N4—C3—N6	177.6 (4)
I1—Zn1—N1—N2	171.0 (4)	C4—N6—C3—N4	−0.9 (7)
I2—Zn1—N1—N2	−65.0 (5)	C6—N6—C3—N4	176.2 (6)
C1—N1—N2—C2	1.0 (8)	N4—N5—C4—N6	0.9 (8)
Zn1—N1—N2—C2	178.2 (5)	C3—N6—C4—N5	−0.1 (8)
C3—N4—N5—C4	−1.4 (7)	C6—N6—C4—N5	−177.1 (6)
Zn1i—N4—N5—C4	−178.3 (5)	C2—N3—C5—C6	−101.4 (8)
N2—N1—C1—N3	−0.4 (7)	C1—N3—C5—C6	78.8 (7)
Zn1—N1—C1—N3	−177.4 (4)	C3—N6—C6—C5	−93.3 (7)
C2—N3—C1—N1	−0.3 (7)	C4—N6—C6—C5	83.1 (8)
C5—N3—C1—N1	179.6 (5)	N3—C5—C6—N6	63.8 (7)
N1—N2—C2—N3	−1.2 (9)

Zn1—N1	2.017 (5)
Zn1—N4i	2.019 (5)
Zn1—I1	2.5479 (8)
Zn1—I2	2.5523 (9)

N1—Zn1—N4i	103.68 (19)
N1—Zn1—I1	108.78 (14)
N4i—Zn1—I1	112.08 (14)
N1—Zn1—I2	113.03 (14)
N4i—Zn1—I2	107.90 (14)
I1—Zn1—I2	111.19 (3)

Symmetry code: (i) .