Poly[μ-chlorido-[μ(4)-5-(4-pyrid-yl)tetra-zol-ato]dicopper(I)].

The title three-dimensional coordination polymer, [Cu(2)Cl(C(6)H(4)N(5))](n), is the product of the hydro-thermal reaction of CuCl(2)·2H(2)O and 5-(4-pyrid-yl)-1H-tetra-zole (4-Hptz). The two independent Cu(I) ions are coordinated in distorted tetra-hedral and distorted trigonal coordination environments. In the unique 5-(4-pyrid-yl)-1H-tetra-zolate ligand, the dihedral angle between the pyridine and tetra-zole rings is 17.3 (2)°.

Related literature

For related transition metals complexes of 5-(4-pyrid­yl)-1H-tetra­zole, see: Xue et al. (2002 ▶); Jiang et al. (2004 ▶); Luo et al. (2005 ▶); Lin et al. (2005 ▶); Chen et al. (2008 ▶). For the applications of tetra­zoles, see: Butler (1996 ▶).

Experimental

Crystal data

[Cu2Cl(C6H4N5)]

M = 308.67

Monoclinic,

a = 19.6899 (7) Å

b = 3.64790 (10) Å

c = 11.6337 (3) Å

β = 102.923 (2)°

V = 814.45 (4) Å3

Z = 4

Mo Kα radiation

μ = 5.50 mm−1

T = 298 K

0.30 × 0.26 × 0.24 mm

Data collection

Bruker SMART APEXII diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.230, T max = 0.269

3752 measured reflections

1572 independent reflections

1415 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.092

S = 1.11

1572 reflections

128 parameters

2 restraints

H-atom parameters constrained

Δρmax = 0.71 e Å−3

Δρmin = −0.71 e Å−3

Absolute structure: Flack (1983 ▶), 621 Friedel pairs

Flack parameter: 0.19 (3)

Data collection: APEX2 (Bruker, 2003 ▶) ; cell refinement: SAINT (Bruker, 2003 ▶); 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 global, I. DOI: 10.1107/S1600536809006564/lh2752sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809006564/lh2752Isup2.hkl

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

[Cu2Cl(C6H4N5)]	F(000) = 600
Mr = 308.67	Dx = 2.517 Mg m−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 1367 reflections
a = 19.6899 (7) Å	θ = 2.1–27.8°
b = 3.6479 (1) Å	µ = 5.50 mm−1
c = 11.6337 (3) Å	T = 298 K
β = 102.923 (2)°	Block, yellow
V = 814.45 (4) Å3	0.30 × 0.26 × 0.24 mm
Z = 4

Bruker SMART CCD APEXII diffractometer	1572 independent reflections
Radiation source: fine-focus sealed tube	1415 reflections with I > 2σ(I)
graphite	Rint = 0.027
Detector resolution: 8.40 pixels mm-1	θmax = 27.8°, θmin = 2.1°
ω scans	h = −21→25
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −4→4
Tmin = 0.230, Tmax = 0.269	l = −15→15
3752 measured reflections

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)] = 0.027	H-atom parameters constrained
wR(F2) = 0.092	w = 1/[σ2(Fo2) + (0.0547P)2] where P = (Fo2 + 2Fc2)/3
S = 1.11	(Δ/σ)max < 0.001
1572 reflections	Δρmax = 0.71 e Å−3
128 parameters	Δρmin = −0.71 e Å−3
2 restraints	Absolute structure: Flack (1983), 621 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.19 (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	0.17283 (4)	0.9867 (2)	0.16168 (5)	0.0302 (2)
Cu2	0.07924 (5)	0.1504 (3)	0.34304 (8)	0.0341 (2)
Cl1	0.08796 (8)	0.4991 (4)	0.16267 (13)	0.0264 (3)
N1	0.2207 (2)	0.9667 (13)	0.3361 (4)	0.0188 (9)
N2	0.1753 (3)	1.0294 (14)	0.4064 (5)	0.0209 (9)
N3	0.2072 (3)	0.9615 (14)	0.5171 (4)	0.0219 (10)
N4	0.2723 (3)	0.8552 (15)	0.5223 (4)	0.0232 (10)
N5	0.4827 (2)	0.6742 (14)	0.3528 (4)	0.0215 (10)
C1	0.4640 (3)	0.5674 (16)	0.4514 (6)	0.0234 (12)
H1A	0.4971	0.4535	0.5101	0.028*
C2	0.3980 (3)	0.6184 (16)	0.4700 (5)	0.0203 (11)
H2A	0.3876	0.5450	0.5407	0.024*
C3	0.4326 (3)	0.8253 (16)	0.2677 (5)	0.0230 (11)
H3A	0.4446	0.9003	0.1985	0.028*
C4	0.3644 (3)	0.8755 (16)	0.2771 (5)	0.0203 (11)
H4A	0.3312	0.9704	0.2145	0.024*
C5	0.3469 (3)	0.7798 (14)	0.3829 (5)	0.0176 (10)
C6	0.2791 (3)	0.8611 (16)	0.4091 (5)	0.0173 (10)

	U11	U22	U33	U12	U13	U23
Cu1	0.0279 (4)	0.0496 (4)	0.0144 (3)	−0.0021 (4)	0.0076 (3)	0.0018 (3)
Cu2	0.0125 (3)	0.0561 (5)	0.0334 (4)	0.0066 (4)	0.0042 (3)	0.0033 (4)
Cl1	0.0223 (7)	0.0274 (6)	0.0276 (8)	−0.0018 (5)	0.0016 (6)	0.0035 (5)
N1	0.012 (2)	0.032 (2)	0.012 (2)	0.0020 (18)	0.0023 (17)	0.0003 (18)
N2	0.013 (2)	0.036 (2)	0.014 (2)	0.0013 (19)	0.0042 (16)	−0.001 (2)
N3	0.017 (2)	0.038 (3)	0.011 (2)	0.0014 (19)	0.0038 (18)	−0.0001 (18)
N4	0.018 (2)	0.040 (3)	0.011 (2)	0.004 (2)	0.0035 (18)	0.001 (2)
N5	0.014 (2)	0.028 (2)	0.022 (2)	0.0037 (19)	0.0043 (19)	−0.0005 (19)
C1	0.016 (3)	0.028 (3)	0.025 (3)	0.006 (2)	0.001 (2)	0.006 (2)
C2	0.019 (3)	0.030 (3)	0.012 (3)	0.002 (2)	0.003 (2)	0.002 (2)
C3	0.017 (3)	0.034 (3)	0.018 (3)	0.002 (2)	0.005 (2)	−0.001 (2)
C4	0.021 (3)	0.028 (3)	0.012 (3)	0.004 (2)	0.002 (2)	−0.002 (2)
C5	0.012 (2)	0.023 (2)	0.017 (3)	0.002 (2)	0.002 (2)	−0.0028 (19)
C6	0.014 (2)	0.024 (2)	0.012 (2)	0.000 (2)	0.0001 (19)	−0.002 (2)

Cu1—N3i	1.958 (5)	N4—C6	1.354 (7)
Cu1—N1	2.038 (5)	N5—C1	1.339 (8)
Cu1—Cl1	2.4422 (15)	N5—C3	1.349 (7)
Cu1—Cl1ii	2.5090 (16)	N5—Cu2vi	1.931 (4)
Cu2—N2iii	1.921 (5)	C1—C2	1.377 (8)
Cu2—N5iv	1.931 (4)	C1—H1A	0.9300
Cu2—Cl1	2.4923 (18)	C2—C5	1.389 (8)
Cl1—Cu1iii	2.5090 (16)	C2—H2A	0.9300
N1—C6	1.325 (7)	C3—C4	1.383 (8)
N1—N2	1.360 (7)	C3—H3A	0.9300
N2—N3	1.323 (7)	C4—C5	1.395 (8)
N2—Cu2ii	1.921 (5)	C4—H4A	0.9300
N3—N4	1.327 (7)	C5—C6	1.464 (7)
N3—Cu1v	1.958 (5)
N3i—Cu1—N1	133.4 (2)	C1—N5—C3	116.8 (5)
N3i—Cu1—Cl1	116.27 (15)	C1—N5—Cu2vi	120.1 (4)
N1—Cu1—Cl1	97.70 (14)	C3—N5—Cu2vi	122.9 (4)
N3i—Cu1—Cl1ii	106.89 (15)	N5—C1—C2	123.1 (5)
N1—Cu1—Cl1ii	100.51 (13)	N5—C1—H1A	118.5
Cl1—Cu1—Cl1ii	94.90 (6)	C2—C1—H1A	118.5
N2iii—Cu2—N5iv	152.3 (2)	C1—C2—C5	119.8 (5)
N2iii—Cu2—Cl1	101.13 (17)	C1—C2—H2A	120.1
N5iv—Cu2—Cl1	106.30 (16)	C5—C2—H2A	120.1
Cu1—Cl1—Cu2	123.48 (7)	N5—C3—C4	124.0 (5)
Cu1—Cl1—Cu1iii	94.90 (6)	N5—C3—H3A	118.0
Cu2—Cl1—Cu1iii	78.17 (5)	C4—C3—H3A	118.0
C6—N1—N2	104.9 (5)	C3—C4—C5	118.2 (5)
C6—N1—Cu1	142.2 (4)	C3—C4—H4A	120.9
N2—N1—Cu1	111.9 (4)	C5—C4—H4A	120.9
N3—N2—N1	108.7 (5)	C2—C5—C4	117.9 (5)
N3—N2—Cu2ii	128.9 (4)	C2—C5—C6	118.6 (5)
N1—N2—Cu2ii	122.1 (4)	C4—C5—C6	123.4 (5)
N2—N3—N4	110.1 (4)	N1—C6—N4	111.5 (5)
N2—N3—Cu1v	129.6 (4)	N1—C6—C5	128.8 (5)
N4—N3—Cu1v	120.3 (4)	N4—C6—C5	119.6 (5)
N3—N4—C6	104.8 (4)

Cu1—N3i	1.958 (5)
Cu1—N1	2.038 (5)
Cu1—Cl1	2.4422 (15)
Cu1—Cl1ii	2.5090 (16)
Cu2—N2iii	1.921 (5)
Cu2—N5iv	1.931 (4)
Cu2—Cl1	2.4923 (18)

N3i—Cu1—N1	133.4 (2)
N3i—Cu1—Cl1	116.27 (15)
N1—Cu1—Cl1	97.70 (14)
N3i—Cu1—Cl1ii	106.89 (15)
N1—Cu1—Cl1ii	100.51 (13)
Cl1—Cu1—Cl1ii	94.90 (6)
N2iii—Cu2—N5iv	152.3 (2)
N2iii—Cu2—Cl1	101.13 (17)
N5iv—Cu2—Cl1	106.30 (16)
Cu1—Cl1—Cu2	123.48 (7)
Cu1—Cl1—Cu1iii	94.90 (6)
Cu2—Cl1—Cu1iii	78.17 (5)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .