Bis(2,6-dimethyl-pyrazine-κN)diiodidozinc(II).

In the title compound, [ZnI(2)(C(6)H(8)N(2))(2)], the Zn(II) ion is coordinated by two iodide anions and two N atoms from 2,6-dimethyl-pyrazine in a distorted tetra-hedral geometry.

Related literature

For background information, see: Batten & Robson (1998 ▶); Chi et al. (2006 ▶); Evans & Lin (2002 ▶); Hong et al. (2004 ▶); Janiak (2003 ▶); Janaik & Scharmann (2003 ▶); Kasai et al. (2000 ▶); Kitagawa et al. (2004 ▶); Luan et al. (2005 ▶, 2006 ▶); Moler et al. (2001 ▶); Moulton & Zaworotko (2001 ▶); Ryu et al. (2005 ▶); Wang et al. (2006 ▶); Blake et al. (1999 ▶); Saalfrank et al. (2001 ▶).

Experimental

Crystal data

[ZnI2(C6H8N2)2]

M = 535.48

Monoclinic,

a = 9.1825 (7) Å

b = 13.8144 (10) Å

c = 13.6242 (10) Å

β = 98.381 (1)°

V = 1709.8 (2) Å3

Z = 4

Mo Kα radiation

μ = 5.04 mm−1

T = 170 (2) K

0.10 × 0.05 × 0.05 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: none

9413 measured reflections

3344 independent reflections

2518 reflections with I > 2σ(I)

R int = 0.109

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.069

S = 0.81

3344 reflections

176 parameters

H-atom parameters constrained

Δρmax = 0.81 e Å−3

Δρmin = −1.27 e Å−3

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; 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 I, global. DOI: 10.1107/S1600536808005382/dn2320sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808005382/dn2320Isup2.hkl

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

[ZnI2(C6H8N2)2]	F(000) = 1008
Mr = 535.48	Dx = 2.080 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2888 reflections
a = 9.1825 (7) Å	θ = 2.7–25.6°
b = 13.8144 (10) Å	µ = 5.04 mm−1
c = 13.6242 (10) Å	T = 170 K
β = 98.381 (1)°	Rod, colorless
V = 1709.8 (2) Å3	0.10 × 0.05 × 0.05 mm
Z = 4

Bruker SMART CCD diffractometer	2518 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.109
graphite	θmax = 26.0°, θmin = 2.1°
φ and ω scans	h = −11→11
9413 measured reflections	k = −17→16
3344 independent reflections	l = −9→16

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069	H-atom parameters constrained
S = 0.81	w = 1/[σ2(Fo2) + (0.0147P)2] where P = (Fo2 + 2Fc2)/3
3344 reflections	(Δ/σ)max = 0.001
176 parameters	Δρmax = 0.81 e Å−3
0 restraints	Δρmin = −1.28 e Å−3

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	0.07870 (6)	0.24556 (4)	0.76694 (4)	0.02508 (15)
I1	0.07868 (4)	0.15009 (3)	0.60725 (2)	0.03357 (11)
I2	0.19801 (4)	0.41101 (3)	0.79495 (2)	0.03516 (11)
N11	−0.1362 (4)	0.2579 (3)	0.7987 (3)	0.0244 (9)
N12	−0.4102 (4)	0.2602 (3)	0.8610 (3)	0.0290 (10)
N21	0.1716 (4)	0.1540 (3)	0.8789 (3)	0.0247 (9)
N22	0.3046 (4)	0.0275 (3)	1.0237 (3)	0.0283 (10)
C11	−0.2359 (5)	0.1893 (4)	0.7695 (3)	0.0262 (11)
H11	−0.2115	0.1387	0.7276	0.031*
C12	−0.3750 (5)	0.1903 (4)	0.7992 (3)	0.0274 (11)
C13	−0.3120 (5)	0.3282 (4)	0.8896 (3)	0.0280 (12)
C14	−0.1739 (5)	0.3274 (4)	0.8575 (3)	0.0278 (11)
H14	−0.1058	0.3778	0.8781	0.033*
C15	−0.4843 (5)	0.1130 (4)	0.7682 (4)	0.0361 (13)
H15A	−0.5043	0.0768	0.8267	0.054*
H15B	−0.4450	0.0688	0.7222	0.054*
H15C	−0.5758	0.1422	0.7351	0.054*
C16	−0.3539 (5)	0.4070 (4)	0.9555 (4)	0.0438 (15)
H16A	−0.4566	0.4258	0.9340	0.066*
H16B	−0.2898	0.4631	0.9515	0.066*
H16C	−0.3429	0.3837	1.0241	0.066*
C21	0.1310 (5)	0.0616 (4)	0.8802 (3)	0.0278 (12)
H21	0.0566	0.0385	0.8299	0.033*
C22	0.1950 (5)	−0.0025 (4)	0.9535 (3)	0.0302 (12)
C23	0.3442 (5)	0.1193 (4)	1.0219 (3)	0.0277 (12)
C24	0.2793 (5)	0.1839 (4)	0.9502 (3)	0.0265 (11)
H24	0.3112	0.2494	0.9515	0.032*
C25	0.1460 (6)	−0.1051 (4)	0.9560 (4)	0.0391 (14)
H25A	0.1946	−0.1436	0.9098	0.059*
H25B	0.0390	−0.1085	0.9366	0.059*
H25C	0.1720	−0.1308	1.0234	0.059*
C26	0.4667 (6)	0.1544 (4)	1.1002 (3)	0.0406 (14)
H26A	0.4261	0.1714	1.1606	0.061*
H26B	0.5133	0.2115	1.0756	0.061*
H26C	0.5401	0.1030	1.1152	0.061*

	U11	U22	U33	U12	U13	U23
Zn1	0.0246 (3)	0.0250 (3)	0.0258 (3)	0.0006 (2)	0.0044 (2)	0.0019 (3)
I1	0.0398 (2)	0.0359 (2)	0.02578 (18)	0.00179 (16)	0.00728 (14)	−0.00169 (16)
I2	0.0342 (2)	0.0259 (2)	0.0448 (2)	−0.00311 (15)	0.00379 (16)	0.00327 (16)
N11	0.023 (2)	0.027 (2)	0.023 (2)	0.0031 (18)	0.0014 (17)	0.0060 (19)
N12	0.028 (2)	0.034 (3)	0.026 (2)	0.005 (2)	0.0062 (18)	0.001 (2)
N21	0.025 (2)	0.027 (3)	0.0217 (19)	−0.0010 (18)	0.0039 (16)	0.0008 (19)
N22	0.028 (2)	0.030 (3)	0.026 (2)	0.002 (2)	0.0014 (18)	0.000 (2)
C11	0.022 (3)	0.028 (3)	0.027 (2)	0.004 (2)	−0.001 (2)	−0.002 (2)
C12	0.023 (3)	0.029 (3)	0.028 (3)	0.003 (2)	0.000 (2)	0.007 (2)
C13	0.029 (3)	0.030 (3)	0.025 (3)	0.004 (2)	0.004 (2)	0.003 (2)
C14	0.028 (3)	0.026 (3)	0.028 (3)	0.001 (2)	0.000 (2)	0.000 (2)
C15	0.024 (3)	0.038 (3)	0.045 (3)	−0.006 (3)	0.003 (2)	−0.008 (3)
C16	0.032 (3)	0.049 (4)	0.051 (3)	0.001 (3)	0.009 (3)	−0.011 (3)
C21	0.029 (3)	0.028 (3)	0.026 (3)	−0.003 (2)	0.004 (2)	−0.004 (2)
C22	0.032 (3)	0.029 (3)	0.030 (3)	0.000 (2)	0.008 (2)	−0.001 (2)
C23	0.030 (3)	0.032 (3)	0.021 (2)	−0.003 (2)	0.004 (2)	−0.004 (2)
C24	0.023 (2)	0.029 (3)	0.029 (3)	−0.001 (2)	0.008 (2)	−0.002 (2)
C25	0.050 (3)	0.030 (3)	0.034 (3)	−0.002 (3)	−0.003 (3)	0.007 (3)
C26	0.041 (3)	0.045 (4)	0.033 (3)	−0.008 (3)	−0.006 (2)	0.002 (3)

Zn1—N21	2.068 (4)	C15—H15A	0.9800
Zn1—N11	2.088 (4)	C15—H15B	0.9800
Zn1—I2	2.5393 (7)	C15—H15C	0.9800
Zn1—I1	2.5442 (6)	C16—H16A	0.9800
N11—C14	1.328 (6)	C16—H16B	0.9800
N11—C11	1.337 (6)	C16—H16C	0.9800
N12—C13	1.321 (6)	C21—C22	1.398 (7)
N12—C12	1.351 (6)	C21—H21	0.9500
N21—C21	1.331 (6)	C22—C25	1.489 (7)
N21—C24	1.346 (5)	C23—C24	1.392 (6)
N22—C23	1.321 (6)	C23—C26	1.513 (6)
N22—C22	1.348 (6)	C24—H24	0.9500
C11—C12	1.395 (7)	C25—H25A	0.9800
C11—H11	0.9500	C25—H25B	0.9800
C12—C15	1.485 (7)	C25—H25C	0.9800
C13—C14	1.401 (7)	C26—H26A	0.9800
C13—C16	1.496 (7)	C26—H26B	0.9800
C14—H14	0.9500	C26—H26C	0.9800
N21—Zn1—N11	101.39 (14)	H15B—C15—H15C	109.5
N21—Zn1—I2	108.49 (11)	C13—C16—H16A	109.5
N11—Zn1—I2	107.19 (12)	C13—C16—H16B	109.5
N21—Zn1—I1	105.22 (11)	H16A—C16—H16B	109.5
N11—Zn1—I1	109.72 (10)	C13—C16—H16C	109.5
I2—Zn1—I1	122.78 (2)	H16A—C16—H16C	109.5
C14—N11—C11	117.7 (4)	H16B—C16—H16C	109.5
C14—N11—Zn1	121.4 (3)	N21—C21—C22	121.8 (4)
C11—N11—Zn1	120.5 (3)	N21—C21—H21	119.1
C13—N12—C12	118.6 (4)	C22—C21—H21	119.1
C21—N21—C24	117.6 (4)	N22—C22—C21	120.3 (5)
C21—N21—Zn1	120.7 (3)	N22—C22—C25	118.2 (4)
C24—N21—Zn1	121.7 (3)	C21—C22—C25	121.5 (5)
C23—N22—C22	117.5 (4)	N22—C23—C24	122.5 (4)
N11—C11—C12	121.5 (5)	N22—C23—C26	118.2 (4)
N11—C11—H11	119.2	C24—C23—C26	119.2 (5)
C12—C11—H11	119.2	N21—C24—C23	120.3 (5)
N12—C12—C11	120.0 (5)	N21—C24—H24	119.9
N12—C12—C15	118.6 (4)	C23—C24—H24	119.9
C11—C12—C15	121.3 (5)	C22—C25—H25A	109.5
N12—C13—C14	120.8 (5)	C22—C25—H25B	109.5
N12—C13—C16	118.1 (4)	H25A—C25—H25B	109.5
C14—C13—C16	121.1 (5)	C22—C25—H25C	109.5
N11—C14—C13	121.4 (5)	H25A—C25—H25C	109.5
N11—C14—H14	119.3	H25B—C25—H25C	109.5
C13—C14—H14	119.3	C23—C26—H26A	109.5
C12—C15—H15A	109.5	C23—C26—H26B	109.5
C12—C15—H15B	109.5	H26A—C26—H26B	109.5
H15A—C15—H15B	109.5	C23—C26—H26C	109.5
C12—C15—H15C	109.5	H26A—C26—H26C	109.5
H15A—C15—H15C	109.5	H26B—C26—H26C	109.5