Poly[dichloridobis[μ-1-(4-pyridylmeth-yl)-1H-1,2,4-triazole]copper(II)].

The title coordination polymer, [CuCl(2)(C(8)H(8)N(4))(2)](n), arose from a layer-separated diffusion synthesis at room temperature. The Cu atom (site symmetry ) is coordinated by two chloride ions and four N atoms (two from triazole rings and two from pyridyl rings) in a distorted trans-CuCl(2)N(4) octa-hedral arrangement. The bridging 1-(4-pyridylmeth-yl)-1H-1,2,4-triazole ligands [dihedral angle between the triazole and pyridine rings = 68.08 (8)°] result in a two-dimensional 4(4) sheet structure in the crystal.

Related literature

For background on the synthesis and structures of coordination polymers, see: Carlucci et al. (2000 ▶, 2004 ▶); Effendy et al. (2003 ▶); Evans et al. (1999 ▶); Huang et al. (2006 ▶); Liu et al. (2005 ▶); Moulton & Zaworotko (2001 ▶); Ranford et al. (1999 ▶); Sharma & Rogers (1999 ▶).

Experimental

Crystal data

[CuCl2(C8H8N4)2]

M = 454.81

Monoclinic,

a = 7.5112 (5) Å

b = 16.0876 (9) Å

c = 8.3390 (6) Å

β = 116.469 (2)°

V = 902.03 (10) Å3

Z = 2

Mo Kα radiation

μ = 1.53 mm−1

T = 293 K

0.30 × 0.20 × 0.15 mm

Data collection

Siemens SMART diffractometer

Absorption correction: multi-scan (SADABS; Siemens, 1996 ▶) T min = 0.88, T max = 1.00 (expected range = 0.700–0.795)

6345 measured reflections

2067 independent reflections

1864 reflections with I > 2σ(I)

R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.087

S = 1.01

2067 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.81 e Å−3

Δρmin = −0.56 e Å−3

Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1996 ▶); 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: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680900645X/hb2898sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680900645X/hb2898Isup2.hkl

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

[CuCl2(C8H8N4)2]	F(000) = 462
Mr = 454.81	Dx = 1.674 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2134 reflections
a = 7.5112 (5) Å	θ = 2.7–27.5°
b = 16.0876 (9) Å	µ = 1.53 mm−1
c = 8.3390 (6) Å	T = 293 K
β = 116.469 (2)°	Prism, blue
V = 902.03 (10) Å3	0.30 × 0.20 × 0.15 mm
Z = 2

Siemens SMART diffractometer	2067 independent reflections
Radiation source: fine-focus sealed tube	1864 reflections with I > 2σ(I)
graphite	Rint = 0.017
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Siemens, 1996)	h = −9→6
Tmin = 0.88, Tmax = 1.00	k = −20→16
6345 measured reflections	l = −10→10

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087	H-atom parameters constrained
S = 1.01	w = 1/[σ2(Fo2) + (0.0347P)2 + 1.5333P] where P = (Fo2 + 2Fc2)/3
2067 reflections	(Δ/σ)max < 0.001
124 parameters	Δρmax = 0.81 e Å−3
0 restraints	Δρmin = −0.56 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
Cu1	0.5000	0.0000	0.5000	0.02592 (13)
Cl1	0.10912 (10)	0.03685 (4)	0.30125 (10)	0.03818 (18)
C1	0.6294 (4)	0.07131 (16)	0.8758 (4)	0.0365 (6)
H1A	0.7634	0.0666	0.9032	0.044*
C2	0.3175 (4)	0.06044 (15)	0.7390 (4)	0.0307 (5)
H2A	0.1881	0.0482	0.6555	0.037*
C3	0.2381 (5)	0.12190 (16)	0.9732 (4)	0.0355 (6)
H3A	0.3014	0.1057	1.0984	0.043*
H3B	0.1159	0.0902	0.9147	0.043*
C4	0.1852 (4)	0.21295 (15)	0.9625 (3)	0.0291 (5)
C5	0.2897 (4)	0.27713 (16)	0.9343 (4)	0.0358 (6)
H5A	0.3987	0.2659	0.9130	0.043*
C6	0.2312 (4)	0.35851 (16)	0.9379 (4)	0.0337 (6)
H6A	0.3050	0.4011	0.9211	0.040*
C7	−0.0305 (4)	0.31581 (17)	0.9856 (4)	0.0403 (7)
H7A	−0.1439	0.3284	0.9991	0.048*
C8	0.0212 (4)	0.23381 (17)	0.9888 (5)	0.0419 (7)
H8A	−0.0534	0.1925	1.0084	0.050*
N1	0.3680 (4)	0.09900 (13)	0.8939 (3)	0.0322 (5)
N2	0.5650 (4)	0.10725 (15)	0.9833 (3)	0.0378 (5)
N3	0.4802 (3)	0.04199 (13)	0.7215 (3)	0.0300 (5)
N4	0.0740 (3)	0.37867 (12)	0.9642 (3)	0.0279 (4)

	U11	U22	U33	U12	U13	U23
Cu1	0.0367 (2)	0.0165 (2)	0.0367 (2)	−0.00556 (16)	0.0272 (2)	−0.00450 (16)
Cl1	0.0402 (4)	0.0381 (4)	0.0442 (4)	−0.0050 (3)	0.0260 (3)	−0.0017 (3)
C1	0.0337 (14)	0.0291 (13)	0.0474 (16)	0.0011 (11)	0.0189 (12)	−0.0053 (11)
C2	0.0349 (13)	0.0266 (12)	0.0366 (13)	−0.0025 (10)	0.0214 (11)	−0.0046 (10)
C3	0.0505 (16)	0.0232 (12)	0.0460 (16)	0.0040 (11)	0.0334 (14)	−0.0026 (11)
C4	0.0387 (14)	0.0217 (11)	0.0313 (13)	0.0030 (10)	0.0196 (11)	−0.0027 (9)
C5	0.0411 (15)	0.0286 (12)	0.0522 (17)	0.0053 (11)	0.0337 (14)	0.0005 (11)
C6	0.0393 (14)	0.0264 (12)	0.0478 (16)	0.0000 (11)	0.0305 (13)	0.0015 (11)
C7	0.0376 (15)	0.0259 (13)	0.071 (2)	0.0007 (11)	0.0364 (15)	−0.0021 (13)
C8	0.0444 (16)	0.0223 (12)	0.073 (2)	−0.0047 (11)	0.0383 (16)	−0.0034 (12)
N1	0.0439 (13)	0.0221 (10)	0.0374 (12)	0.0032 (9)	0.0243 (11)	−0.0023 (8)
N2	0.0409 (13)	0.0329 (12)	0.0409 (13)	−0.0017 (10)	0.0195 (11)	−0.0107 (10)
N3	0.0321 (11)	0.0252 (10)	0.0396 (12)	−0.0018 (8)	0.0223 (10)	−0.0039 (9)
N4	0.0330 (11)	0.0195 (9)	0.0375 (11)	0.0024 (8)	0.0212 (10)	0.0018 (8)

Cu1—N3	2.034 (2)	C3—H3A	0.9700
Cu1—N3i	2.034 (2)	C3—H3B	0.9700
Cu1—N4ii	2.087 (2)	C4—C5	1.379 (4)
Cu1—N4iii	2.087 (2)	C4—C8	1.386 (4)
Cu1—Cl1	2.7167 (7)	C5—C6	1.385 (4)
Cu1—Cl1i	2.7167 (7)	C5—H5A	0.9300
C1—N2	1.327 (4)	C6—N4	1.334 (3)
C1—N3	1.359 (4)	C6—H6A	0.9300
C1—H1A	0.9300	C7—N4	1.340 (3)
C2—N1	1.327 (3)	C7—C8	1.372 (4)
C2—N3	1.327 (3)	C7—H7A	0.9300
C2—H2A	0.9300	C8—H8A	0.9300
C3—N1	1.450 (3)	N1—N2	1.334 (3)
C3—C4	1.510 (3)	N4—Cu1iv	2.0870 (19)
N3—Cu1—N3i	180.0	H3A—C3—H3B	107.4
N3—Cu1—N4ii	92.80 (8)	C5—C4—C8	117.3 (2)
N3i—Cu1—N4ii	87.20 (8)	C5—C4—C3	125.6 (2)
N3—Cu1—N4iii	87.20 (8)	C8—C4—C3	117.0 (2)
N3i—Cu1—N4iii	92.80 (8)	C4—C5—C6	119.6 (2)
N4ii—Cu1—N4iii	180.0	C4—C5—H5A	120.2
N3—Cu1—Cl1	89.14 (6)	C6—C5—H5A	120.2
N3i—Cu1—Cl1	90.86 (6)	N4—C6—C5	123.1 (2)
N4ii—Cu1—Cl1	90.41 (6)	N4—C6—H6A	118.5
N4iii—Cu1—Cl1	89.59 (6)	C5—C6—H6A	118.5
N3—Cu1—Cl1i	90.86 (6)	N4—C7—C8	123.4 (2)
N3i—Cu1—Cl1i	89.14 (6)	N4—C7—H7A	118.3
N4ii—Cu1—Cl1i	89.59 (6)	C8—C7—H7A	118.3
N4iii—Cu1—Cl1i	90.41 (6)	C7—C8—C4	119.6 (2)
Cl1—Cu1—Cl1i	180.0	C7—C8—H8A	120.2
N2—C1—N3	113.3 (2)	C4—C8—H8A	120.2
N2—C1—H1A	123.4	C2—N1—N2	110.8 (2)
N3—C1—H1A	123.4	C2—N1—C3	127.2 (2)
N1—C2—N3	109.5 (2)	N2—N1—C3	121.6 (2)
N1—C2—H2A	125.3	C1—N2—N1	103.1 (2)
N3—C2—H2A	125.3	C2—N3—C1	103.3 (2)
N1—C3—C4	115.6 (2)	C2—N3—Cu1	128.15 (19)
N1—C3—H3A	108.4	C1—N3—Cu1	127.69 (18)
C4—C3—H3A	108.4	C6—N4—C7	116.9 (2)
N1—C3—H3B	108.4	C6—N4—Cu1iv	124.24 (17)
C4—C3—H3B	108.4	C7—N4—Cu1iv	118.55 (17)

Table 1

Selected bond lengths (Å)

Cu1—N3	2.034 (2)
Cu1—N4i	2.087 (2)
Cu1—Cl1	2.7167 (7)

Symmetry code: (i) .