catena-Poly[[bis-(pyrazine-2-carbox-amide)mercury(II)]-di-μ-chlorido].

In the polymeric title compound, [HgCl(2)(C(5)H(5)N(3)O)(2)](n), the Hg(II) atom (site symmetry ) adopts a distorted trans-HgN(2)Cl(4) octa-hedral coordination geometry. In the crystal, adjacent mercury ions are bridged by pairs of chloride ions, generating infinite [100] chains, and N-H⋯O and N-H⋯(N,N) hydrogen bonds help to consolidate the packing.

Related literature

For related structures, see: Cati & Stoeckli-Evans (2004 ▶); Hausmann & Brooker (2004 ▶); Mir Mohammad Sadegh et al. (2010 ▶); Miyazaki et al. (2007 ▶).

Experimental

Crystal data

[HgCl2(C5n class="Species">H5N3O)2]

M = 517.73

Triclinic,

a = 3.8451 (8) Å

b = 6.4170 (13) Å

c = 14.854 (3) Å

α = 101.14 (3)°

β = 92.53 (3)°

γ = 94.69 (3)°

V = 357.73 (13) Å3

Z = 1

Mo Kα radiation

μ = 11.14 mm−1

T = 298 K

0.48 × 0.15 × 0.06 mm

Data collection

Stoe IPDS II diffractometer

Absorption correction: numerical [optically, by X-RED and XSHAPE (Stoe & Cie, 2005 ▶)] T min = 0.150, T max = 0.515

4201 measured reflections

1887 independent reflections

1880 reflections with I > 2σ(I)

R int = 0.096

Refinement

R[F 2 > 2σ(F 2)] = 0.054

wR(F 2) = 0.144

S = 1.08

1887 reflections

97 parameters

H-atom parameters constrained

Δρmax = 3.25 e Å−3

Δρmin = −3.75 e Å−3

Data collection: X-AREA (Stoe & Cie, 2005 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810003879/hb5301sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810003879/hb5301Isup2.hkl

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

[HgCl2(C5H5N3O)2]	Z = 1
Mr = 517.73	F(000) = 242
Triclinic, P1	Dx = 2.403 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 3.8451 (8) Å	Cell parameters from 976 reflections
b = 6.4170 (13) Å	θ = 3.3–29.1°
c = 14.854 (3) Å	µ = 11.14 mm−1
α = 101.14 (3)°	T = 298 K
β = 92.53 (3)°	Plate, colourless
γ = 94.69 (3)°	0.48 × 0.15 × 0.06 mm
V = 357.73 (13) Å3

Stoe IPDS II diffractometer	1880 reflections with I > 2σ(I)
ω scans	Rint = 0.096
Absorption correction: numerical [optically, by X-RED and X-SHAPE (Stoe & Cie, 2005)]	θmax = 29.1°, θmin = 3.3°
Tmin = 0.150, Tmax = 0.515	h = −5→4
4201 measured reflections	k = −8→8
1887 independent reflections	l = −20→20

Refinement on F2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.054	w = 1/[σ2(Fo2) + (0.110P)2 + 0.204P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.144	(Δ/σ)max < 0.001
S = 1.08	Δρmax = 3.25 e Å−3
1887 reflections	Δρmin = −3.75 e Å−3
97 parameters

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.

	x	y	z	Uiso*/Ueq
C1	0.397 (3)	0.5265 (12)	0.2863 (6)	0.0431 (16)
H1	0.3077	0.6583	0.3014	0.052*
C2	0.400 (3)	0.4268 (13)	0.1935 (6)	0.0431 (16)
H2	0.3177	0.4953	0.1482	0.052*
C3	0.632 (2)	0.1435 (13)	0.2363 (6)	0.0391 (14)
H3	0.7083	0.008	0.2215	0.047*
C4	0.639 (2)	0.2438 (11)	0.3279 (5)	0.0341 (12)
C5	0.793 (2)	0.1365 (12)	0.3999 (6)	0.0385 (14)
N1	0.520 (2)	0.4354 (11)	0.3536 (5)	0.0429 (14)
N2	0.519 (2)	0.2350 (11)	0.1690 (5)	0.0412 (13)
N3	0.784 (3)	0.2340 (13)	0.4863 (6)	0.0516 (19)
H3A	0.8724	0.1795	0.5296	0.062*
H3B	0.6888	0.352	0.4994	0.062*
O1	0.924 (3)	−0.0327 (12)	0.3755 (5)	0.0539 (18)
Cl1	0.8689 (6)	−0.2371 (3)	0.05218 (16)	0.0444 (4)
Hg1	0.5	0	0	0.03963 (18)

	U11	U22	U33	U12	U13	U23
C1	0.054 (4)	0.036 (3)	0.041 (4)	0.016 (3)	−0.005 (3)	0.007 (3)
C2	0.056 (4)	0.042 (3)	0.034 (4)	0.011 (3)	0.000 (3)	0.012 (3)
C3	0.046 (4)	0.042 (3)	0.029 (3)	0.016 (3)	0.001 (3)	0.004 (2)
C4	0.038 (3)	0.036 (3)	0.029 (3)	0.009 (2)	−0.001 (3)	0.006 (2)
C5	0.045 (4)	0.040 (3)	0.030 (3)	0.006 (3)	−0.004 (3)	0.008 (2)
N1	0.052 (4)	0.038 (3)	0.038 (3)	0.012 (2)	−0.001 (3)	0.003 (2)
N2	0.049 (4)	0.045 (3)	0.031 (3)	0.014 (2)	−0.001 (3)	0.007 (2)
N3	0.077 (6)	0.045 (3)	0.035 (3)	0.032 (3)	−0.003 (3)	0.003 (3)
O1	0.084 (5)	0.047 (3)	0.033 (3)	0.033 (3)	0.001 (3)	0.004 (2)
Cl1	0.0448 (9)	0.0477 (9)	0.0434 (10)	0.0146 (7)	0.0022 (8)	0.0114 (7)
Hg1	0.0397 (2)	0.0505 (3)	0.0305 (2)	0.01765 (14)	−0.00015 (15)	0.00733 (15)

C1—N1	1.340 (12)	C5—N3	1.318 (11)
C1—C2	1.404 (12)	N3—H3A	0.86
C1—H1	0.93	N3—H3B	0.86
C2—N2	1.338 (11)	Cl1—Hg1i	2.970 (2)
C2—H2	0.93	Hg1—Cl1ii	2.375 (2)
C3—N2	1.327 (11)	Hg1—N2ii	2.661 (7)
C3—C4	1.387 (10)	Hg1—Cl1iii	2.970 (2)
C3—H3	0.93	Hg1—N2	2.661 (7)
C4—N1	1.338 (10)	Hg1—Cl1iv	2.970 (2)
C4—C5	1.506 (11)	Hg1—Cl1	2.375 (2)
C5—O1	1.232 (11)
N1—C1—C2	121.3 (7)	C5—N3—H3A	120
N1—C1—H1	119.4	C5—N3—H3B	120
C2—C1—H1	119.4	H3A—N3—H3B	120
N2—C2—C1	121.3 (8)	Hg1—Cl1—Hg1i	91.31 (7)
N2—C2—H2	119.4	Cl1ii—Hg1—Cl1	180.0
C1—C2—H2	119.4	Cl1ii—Hg1—N2	89.49 (17)
N2—C3—C4	122.0 (7)	Cl1—Hg1—N2	90.51 (17)
N2—C3—H3	119	Cl1ii—Hg1—N2ii	90.51 (17)
C4—C3—H3	119	Cl1—Hg1—N2ii	89.49 (17)
N1—C4—C3	121.7 (8)	N2—Hg1—N2ii	180.0
N1—C4—C5	119.3 (7)	Cl1ii—Hg1—Cl1iii	91.31 (7)
C3—C4—C5	118.9 (7)	Cl1—Hg1—Cl1iii	88.69 (7)
O1—C5—N3	124.0 (8)	N2—Hg1—Cl1iii	94.05 (18)
O1—C5—C4	119.1 (7)	N2ii—Hg1—Cl1iii	85.95 (18)
N3—C5—C4	116.9 (7)	Cl1ii—Hg1—Cl1iv	88.69 (7)
C4—N1—C1	116.7 (7)	Cl1—Hg1—Cl1iv	91.31 (7)
C3—N2—C2	117.0 (7)	N2—Hg1—Cl1iv	85.95 (18)
C3—N2—Hg1	116.0 (5)	N2ii—Hg1—Cl1iv	94.05 (18)
C2—N2—Hg1	126.8 (6)	Cl1iii—Hg1—Cl1iv	180.0
N1—C1—C2—N2	1.5 (15)	C1—C2—N2—Hg1	174.2 (7)
N2—C3—C4—N1	2.4 (13)	Hg1i—Cl1—Hg1—N2	−94.04 (18)
N2—C3—C4—C5	−175.8 (8)	Hg1i—Cl1—Hg1—N2ii	85.96 (18)
N1—C4—C5—O1	−174.9 (9)	Hg1i—Cl1—Hg1—Cl1iii	0
C3—C4—C5—O1	3.3 (12)	Hg1i—Cl1—Hg1—Cl1iv	180
N1—C4—C5—N3	4.0 (12)	C3—N2—Hg1—Cl1ii	163.8 (6)
C3—C4—C5—N3	−177.8 (9)	C2—N2—Hg1—Cl1ii	−10.0 (8)
C3—C4—N1—C1	−0.5 (12)	C3—N2—Hg1—Cl1	−16.2 (6)
C5—C4—N1—C1	177.7 (8)	C2—N2—Hg1—Cl1	170.0 (8)
C2—C1—N1—C4	−1.4 (13)	C3—N2—Hg1—Cl1iii	−104.9 (6)
C4—C3—N2—C2	−2.3 (13)	C2—N2—Hg1—Cl1iii	81.3 (8)
C4—C3—N2—Hg1	−176.7 (6)	C3—N2—Hg1—Cl1iv	75.1 (6)
C1—C2—N2—C3	0.4 (13)	C2—N2—Hg1—Cl1iv	−98.7 (8)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O1v	0.86	2.01	2.864 (12)	176
N3—H3B···N1	0.86	2.40	2.758 (12)	105
N3—H3B···N1vi	0.86	2.54	3.198 (12)	134

Hg1—N2	2.661 (7)
Hg1—Cl1i	2.970 (2)
Hg1—Cl1	2.375 (2)

Hg1—Cl1—Hg1ii

91.31 (7)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O1iii	0.86	2.01	2.864 (12)	176
N3—H3B⋯N1	0.86	2.40	2.758 (12)	105
N3—H3B⋯N1iv	0.86	2.54	3.198 (12)	134

Symmetry codes: (iii) ; (iv) .