catena-Poly[[diiodidomercury(II)]-μ(2)-2-amino-pyrazine-κN:N].

In the crystal of the title polymeric compound, [HgI(2)(C(4)H(5)N(3))](n), the Hg(II) cation is located on a twofold rotation axis and is coordinated by two I(-) anions and two 2-amino-pyrazine ligands in a distorted HgI(2)N(2) tetra-hedral geometry. In the crystal, the 2-amino-pyrazine ligand is equally disordered over two positions about an inversion center, and bridges the Hg(II) cations with pyrazine N atoms to form a polymeric chain running along the c axis. In the polymeric chain, the amino groups link to the coordinated I(-) anions via inter-molecular N-H⋯I hydrogen bonds.

Related literature

For related structures, see: Sun et al. (2009 ▶); Pagola et al. (2008 ▶); Boonmak et al. (2010 ▶); Gao & Ng (2011 ▶); Goher et al. (2008 ▶).

Experimental

Crystal data

[HgI2(C4H5N3)]

M = 549.50

Monoclinic,

a = 15.3389 (19) Å

b = 6.8791 (8) Å

c = 9.6239 (11) Å

β = 103.828 (10)°

V = 986.1 (2) Å3

Z = 4

Mo Kα radiation

μ = 21.81 mm−1

T = 298 K

0.50 × 0.05 × 0.04 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.275, T max = 0.417

2648 measured reflections

933 independent reflections

911 reflections with I > 2σ(I)

R int = 0.173

Refinement

R[F 2 > 2σ(F 2)] = 0.083

wR(F 2) = 0.224

S = 1.08

933 reflections

52 parameters

H-atom parameters constrained

Δρmax = 2.67 e Å−3

Δρmin = −2.69 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812006149/xu5467sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812006149/xu5467Isup2.hkl

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

[HgI2(C4H5N3)]	F(000) = 944
Mr = 549.50	Dx = 3.701 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2648 reflections
a = 15.3389 (19) Å	θ = 2.7–26.0°
b = 6.8791 (8) Å	µ = 21.81 mm−1
c = 9.6239 (11) Å	T = 298 K
β = 103.828 (10)°	Needle, colorless
V = 986.1 (2) Å3	0.50 × 0.05 × 0.04 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	933 independent reflections
Radiation source: fine-focus sealed tube	911 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.173
ω scans	θmax = 26.0°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −18→18
Tmin = 0.275, Tmax = 0.417	k = −8→8
2648 measured reflections	l = −11→8

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)] = 0.083	H-atom parameters constrained
wR(F2) = 0.224	w = 1/[σ2(Fo2) + (0.1405P)2 + 17.0935P] where P = (Fo2 + 2Fc2)/3
S = 1.08	(Δ/σ)max = 0.002
933 reflections	Δρmax = 2.67 e Å−3
52 parameters	Δρmin = −2.69 e Å−3
0 restraints	Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.015 (2)

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	Occ. (<1)
C1	0.0725 (10)	0.383 (2)	0.5415 (17)	0.042 (3)
H1	0.1234	0.3063	0.5710	0.050*
C2	−0.0746 (11)	0.455 (2)	0.542 (2)	0.044 (3)
H2C	−0.1274	0.4240	0.5694	0.054*	0.50
N1	−0.0046 (8)	0.3371 (17)	0.5809 (12)	0.040 (2)
N2	−0.154 (2)	0.409 (5)	0.578 (4)	0.059 (8)	0.50
H2A	−0.1586	0.3048	0.6251	0.071*	0.50
H2B	−0.1999	0.4856	0.5531	0.071*	0.50
Hg1	0.0000	0.05992 (11)	0.7500	0.0451 (6)
I1	0.16288 (9)	−0.07523 (19)	0.76493 (17)	0.0629 (7)

	U11	U22	U33	U12	U13	U23
C1	0.038 (7)	0.040 (7)	0.051 (7)	0.005 (6)	0.016 (6)	0.008 (7)
C2	0.034 (7)	0.046 (8)	0.055 (9)	−0.003 (5)	0.016 (6)	0.005 (6)
N1	0.039 (6)	0.035 (5)	0.050 (6)	0.002 (4)	0.018 (5)	0.004 (5)
N2	0.054 (17)	0.062 (17)	0.070 (17)	0.020 (14)	0.032 (15)	0.034 (14)
Hg1	0.0390 (8)	0.0411 (8)	0.0576 (8)	0.000	0.0164 (5)	0.000
I1	0.0484 (10)	0.0655 (10)	0.0793 (11)	0.0199 (5)	0.0241 (7)	0.0154 (5)

C1—N1	1.363 (19)	N1—Hg1	2.497 (11)
C1—C2i	1.38 (2)	N2—H2A	0.8600
C1—H1	0.9300	N2—H2B	0.8600
C2—N1	1.33 (2)	Hg1—I1ii	2.6372 (13)
C2—H2C	0.9300	Hg1—I1	2.6373 (13)
C2—C1i	1.38 (2)	Hg1—N1ii	2.497 (11)
C2—N2	1.38 (4)
N1—C1—C2i	119.6 (14)	C1—N1—Hg1	117.9 (10)
N1—C1—H1	120.2	C2—N2—H2A	120.0
C2i—C1—H1	120.2	C2—N2—H2B	120.0
C1i—C2—H2C	119.0	H2A—N2—H2B	120.0
N1i—C2—H2C	149.0	N1ii—Hg1—N1	80.4 (5)
N1—C2—C1i	121.6 (15)	N1ii—Hg1—I1ii	100.6 (3)
N1—C2—N2	120.0 (17)	N1—Hg1—I1ii	110.8 (3)
C1i—C2—N2	118.2 (18)	N1ii—Hg1—I1	110.8 (3)
C2—N1—C1	118.6 (13)	N1—Hg1—I1	100.6 (3)
C2—N1—Hg1	122.9 (10)	I1ii—Hg1—I1	138.71 (7)
C1i—C2—N1—C1	3 (3)	C2—N1—Hg1—N1ii	−68.8 (12)
N2—C2—N1—C1	179 (2)	C1—N1—Hg1—N1ii	102.6 (12)
C1i—C2—N1—Hg1	174.4 (13)	C2—N1—Hg1—I1ii	29.0 (13)
N2—C2—N1—Hg1	−10 (3)	C1—N1—Hg1—I1ii	−159.7 (10)
C2i—C1—N1—C2	−3 (3)	C2—N1—Hg1—I1	−178.4 (12)
C2i—C1—N1—Hg1	−174.8 (12)	C1—N1—Hg1—I1	−7.0 (11)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···I1ii	0.86	2.83	3.67 (3)	169

Table 1

Selected bond lengths (Å)

Hg1—I1	2.6373 (13)
Hg1—N1i	2.497 (11)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2A⋯I1i	0.86	2.83	3.67 (3)	169

Symmetry code: (i) .