catena-Poly[[dichloridozinc(II)]-μ-1,4-bis-(1H-imidazol-1-yl)benzene].

In the title one-dimensional coordination polymer, [ZnCl(2)(C(12)H(10)N(4))](n), the Zn(II) atom (site symmetry 2) is coordinated by two chloride ions and two 1,4-bis-(imidazol-1-yl)benzene ligands, generating a distorted tetra-hedral ZnCl(2)N(2) geometry for the metal ion. The bridging ligand, which is completed by crystallographic inversion symmetry, links the Zn(II) atoms into zigzag chains propagating in [101]. Within the ligand, the dihedral angle between the central benzene ring and terminal imidazole ring is 27.82 (13)°.

Related literature

For background to coordination polymers containing imidazole-derived ligands, see: Jin et al. (2006 ▶); Li et al. (2010 ▶); Lin et al. (2008 ▶).

Experimental

Crystal data

[ZnCl2(C12H10N4)]

M = 346.51

Monoclinic,

a = 13.196 (3) Å

b = 6.3780 (13) Å

c = 16.431 (3) Å

β = 93.75 (3)°

V = 1379.9 (5) Å3

Z = 4

Mo Kα radiation

μ = 2.16 mm−1

T = 293 K

0.25 × 0.22 × 0.20 mm

Data collection

Rigaku Mercury area-detector diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2005 ▶) T min = 0.589, T max = 0.650

5725 measured reflections

1209 independent reflections

1136 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.058

S = 1.18

1209 reflections

87 parameters

H-atom parameters constrained

Δρmax = 0.26 e Å−3

Δρmin = −0.33 e Å−3

Data collection: CrystalClear (Rigaku/MSC, 2005 ▶); 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 I, global. DOI: 10.1107/S1600536810044429/hb5712sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810044429/hb5712Isup2.hkl

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

[ZnCl2(C12H10N4)]	F(000) = 696
Mr = 346.51	Dx = 1.668 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6568 reflections
a = 13.196 (3) Å	θ = 6.2–54.8°
b = 6.3780 (13) Å	µ = 2.16 mm−1
c = 16.431 (3) Å	T = 293 K
β = 93.75 (3)°	Block, colorless
V = 1379.9 (5) Å3	0.25 × 0.22 × 0.20 mm
Z = 4

Rigaku Mercury diffractometer	1209 independent reflections
Radiation source: fine-focus sealed tube	1136 reflections with I > 2σ(I)
graphite	Rint = 0.028
Detector resolution: 9 pixels mm-1	θmax = 25.0°, θmin = 3.1°
ω scans	h = −15→15
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2005)	k = −7→7
Tmin = 0.589, Tmax = 0.650	l = −19→19
5725 measured reflections

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.058	H-atom parameters constrained
S = 1.18	w = 1/[σ2(Fo2) + (0.022P)2 + 1.5504P] where P = (Fo2 + 2Fc2)/3
1209 reflections	(Δ/σ)max < 0.001
87 parameters	Δρmax = 0.26 e Å−3
0 restraints	Δρmin = −0.33 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	0.5000	0.47523 (6)	0.2500	0.02629 (14)
Cl1	0.62428 (6)	0.67534 (12)	0.20142 (4)	0.0488 (2)
N1	0.45231 (15)	0.2933 (3)	0.15401 (11)	0.0288 (5)
N2	0.37084 (14)	0.0812 (3)	0.06614 (11)	0.0275 (5)
C1	0.38454 (18)	0.1419 (4)	0.14535 (14)	0.0296 (6)
H1A	0.3506	0.0842	0.1878	0.036*
C2	0.4850 (2)	0.3299 (4)	0.07706 (15)	0.0363 (6)
H2A	0.5341	0.4274	0.0648	0.044*
C3	0.4350 (2)	0.2028 (4)	0.02255 (15)	0.0362 (6)
H3A	0.4422	0.1978	−0.0333	0.043*
C4	0.30781 (18)	−0.0863 (4)	0.03321 (14)	0.0269 (5)
C5	0.2728 (2)	−0.0807 (4)	−0.04871 (15)	0.0350 (6)
H5A	0.2882	0.0330	−0.0811	0.042*
C6	0.28494 (19)	−0.2555 (4)	0.08161 (15)	0.0334 (6)
H6A	0.3084	−0.2588	0.1362	0.040*

	U11	U22	U33	U12	U13	U23
Zn1	0.0337 (2)	0.0263 (2)	0.0182 (2)	0.000	−0.00328 (15)	0.000
Cl1	0.0571 (5)	0.0594 (5)	0.0295 (4)	−0.0279 (4)	0.0008 (3)	−0.0005 (3)
N1	0.0349 (12)	0.0296 (11)	0.0214 (11)	−0.0060 (9)	−0.0017 (8)	−0.0011 (8)
N2	0.0336 (11)	0.0267 (11)	0.0216 (10)	−0.0062 (9)	−0.0020 (8)	−0.0024 (8)
C1	0.0340 (13)	0.0334 (14)	0.0214 (13)	−0.0070 (11)	0.0014 (10)	−0.0014 (10)
C2	0.0478 (16)	0.0338 (15)	0.0276 (14)	−0.0150 (12)	0.0031 (11)	−0.0001 (11)
C3	0.0529 (17)	0.0344 (14)	0.0213 (13)	−0.0146 (13)	0.0032 (11)	−0.0013 (10)
C4	0.0299 (13)	0.0270 (12)	0.0235 (12)	−0.0032 (10)	−0.0016 (10)	−0.0034 (10)
C5	0.0477 (16)	0.0306 (14)	0.0258 (13)	−0.0086 (12)	−0.0033 (11)	0.0055 (10)
C6	0.0431 (15)	0.0351 (14)	0.0205 (12)	−0.0067 (12)	−0.0080 (10)	0.0004 (10)

Zn1—N1	2.0248 (19)	C2—C3	1.348 (3)
Zn1—N1i	2.0248 (19)	C2—H2A	0.9300
Zn1—Cl1i	2.2643 (8)	C3—H3A	0.9300
Zn1—Cl1	2.2643 (8)	C4—C6	1.385 (3)
N1—C1	1.317 (3)	C4—C5	1.395 (3)
N1—C2	1.382 (3)	C5—C6ii	1.382 (3)
N2—C1	1.359 (3)	C5—H5A	0.9300
N2—C3	1.382 (3)	C6—C5ii	1.382 (3)
N2—C4	1.438 (3)	C6—H6A	0.9300
C1—H1A	0.9300
N1—Zn1—N1i	110.08 (11)	C3—C2—N1	109.7 (2)
N1—Zn1—Cl1i	113.71 (6)	C3—C2—H2A	125.1
N1i—Zn1—Cl1i	104.11 (6)	N1—C2—H2A	125.1
N1—Zn1—Cl1	104.11 (6)	C2—C3—N2	106.4 (2)
N1i—Zn1—Cl1	113.71 (6)	C2—C3—H3A	126.8
Cl1i—Zn1—Cl1	111.38 (5)	N2—C3—H3A	126.8
C1—N1—C2	105.98 (19)	C6—C4—C5	120.2 (2)
C1—N1—Zn1	132.71 (16)	C6—C4—N2	120.3 (2)
C2—N1—Zn1	121.06 (16)	C5—C4—N2	119.4 (2)
C1—N2—C3	106.79 (19)	C6ii—C5—C4	119.8 (2)
C1—N2—C4	127.6 (2)	C6ii—C5—H5A	120.1
C3—N2—C4	125.50 (19)	C4—C5—H5A	120.1
N1—C1—N2	111.1 (2)	C5ii—C6—C4	120.0 (2)
N1—C1—H1A	124.5	C5ii—C6—H6A	120.0
N2—C1—H1A	124.5	C4—C6—H6A	120.0
N1i—Zn1—N1—C1	55.1 (2)	N1—C2—C3—N2	−1.0 (3)
Cl1i—Zn1—N1—C1	−61.2 (2)	C1—N2—C3—C2	0.5 (3)
Cl1—Zn1—N1—C1	177.4 (2)	C4—N2—C3—C2	−175.6 (2)
N1i—Zn1—N1—C2	−131.4 (2)	C1—N2—C4—C6	−25.8 (4)
Cl1i—Zn1—N1—C2	112.23 (19)	C3—N2—C4—C6	149.4 (3)
Cl1—Zn1—N1—C2	−9.2 (2)	C1—N2—C4—C5	156.4 (2)
C2—N1—C1—N2	−0.9 (3)	C3—N2—C4—C5	−28.4 (4)
Zn1—N1—C1—N2	173.23 (16)	C6—C4—C5—C6ii	0.0 (4)
C3—N2—C1—N1	0.3 (3)	N2—C4—C5—C6ii	177.8 (2)
C4—N2—C1—N1	176.3 (2)	C5—C4—C6—C5ii	0.0 (4)
C1—N1—C2—C3	1.2 (3)	N2—C4—C6—C5ii	−177.8 (2)
Zn1—N1—C2—C3	−173.77 (17)

Table 1

Selected bond lengths (Å)

Zn1—N1	2.0248 (19)
Zn1—Cl1	2.2643 (8)