The chain structure of catena-poly­[[(2-tert-butyl­tetrazole-κN⁴)copper(II)]-di-μ-chloro]

The title compound, [CuCl₂(C₅H₁₀N₄)]_n, is the first structurally characterized complex of a transition metal halide with a 2-monosubstituted tetrazole. The Cu atom is five-coordinated and has a distorted square-pyramidal coordination geometry. One of the basal sites of the pyramid is occupied by an N atom of the tetrazole ligand [Cu—N = 2.0131 (19) Å]. A Cl atom occupies the apical position [Cu—Cl = 2.6438 (8) Å] and belongs to the basal plane of the coordination pyramid of the neighbouring Cu atom. In fact, all the Cl atoms act as bridging ligands and the Cu atom coordination polyhedron shares both Cl—Cl edges with the polyhedra of two neighbouring Cu atoms, thus giving rise to polymeric chains running along the a axis of the crystal.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.035
• wR factor = 0.098
• Data-to-parameter ratio = 26.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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Computing details

Data collection: R3m Software (Nicolet, 1980); cell refinement: R3m Software; data reduction: R3m Software; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2002); software used to prepare material for publication: SHELXL97.

catena-poly[[(2-tert-butyltetrazole-κN⁴)copper(II)]-di-µ-chloro]

Crystal data

[CuCl2(C5H10N4)]	Z = 2
Mr = 260.61	F(000) = 262
Triclinic, P1	Dx = 1.716 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71069 Å
a = 6.1054 (15) Å	Cell parameters from 25 reflections
b = 9.598 (3) Å	θ = 19.2–22.1°
c = 9.813 (3) Å	µ = 2.65 mm^−1
α = 108.92 (2)°	T = 293 K
β = 106.899 (19)°	Prism, green
γ = 97.39 (2)°	0.60 × 0.42 × 0.10 mm
V = 504.5 (2) Å^3

Data collection

Nicolet R3m four-circle diffractometer	2663 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.028
Graphite monochromator	θmax = 30.1°, θmin = 2.3°
ω/2θ scans	h = −8→8
Absorption correction: ψ scan (North et al., 1968)	k = −13→12
Tmin = 0.299, Tmax = 0.778	l = 0→13
3216 measured reflections	3 standard reflections every 100 reflections
2961 independent reflections	intensity decay: 0.6%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.098	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0593P)^2 + 0.2094P] where P = (Fo^2 + 2Fc^2)/3
2961 reflections	(Δ/σ)max < 0.001
112 parameters	Δρmax = 1.04 e Å^−3
0 restraints	Δρmin = −0.87 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.22407 (4)	0.41412 (3)	0.49362 (3)	0.03175 (10)
Cl1	0.59253 (8)	0.45976 (6)	0.66413 (6)	0.03636 (12)
Cl2	0.16180 (9)	0.62584 (6)	0.65569 (6)	0.04406 (15)
N1	0.3290 (4)	−0.0171 (3)	0.3036 (3)	0.0648 (7)
N2	0.0982 (3)	−0.03464 (19)	0.2408 (2)	0.0350 (3)
N3	0.0305 (3)	0.0903 (2)	0.2848 (2)	0.0417 (4)
N4	0.2226 (3)	0.1962 (2)	0.3855 (2)	0.0369 (4)
C5	0.4010 (5)	0.1278 (3)	0.3940 (4)	0.0607 (8)
H5	0.5573	0.1769	0.4563	0.073*
C6	−0.0690 (4)	−0.1850 (2)	0.1303 (3)	0.0394 (4)
C7	−0.2789 (5)	−0.1530 (3)	0.0281 (4)	0.0599 (7)
H7A	−0.3599	−0.0984	0.0898	0.090*
H7B	−0.3846	−0.2472	−0.0475	0.090*
H7C	−0.2250	−0.0931	−0.0228	0.090*
C8	0.0642 (6)	−0.2725 (3)	0.0382 (4)	0.0661 (8)
H8A	0.1124	−0.2173	−0.0184	0.099*
H8B	−0.0365	−0.3704	−0.0323	0.099*
H8C	0.2011	−0.2854	0.1069	0.099*
C9	−0.1393 (7)	−0.2653 (4)	0.2264 (4)	0.0780 (10)
H9A	−0.0004	−0.2756	0.2956	0.117*
H9B	−0.2407	−0.3641	0.1599	0.117*
H9C	−0.2215	−0.2071	0.2845	0.117*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.02355 (13)	0.03013 (14)	0.03111 (14)	0.00532 (9)	0.00740 (9)	0.00112 (10)
Cl1	0.0283 (2)	0.0393 (3)	0.0319 (2)	0.00523 (18)	0.00467 (17)	0.00819 (19)
Cl2	0.0266 (2)	0.0424 (3)	0.0398 (3)	0.00939 (19)	0.00530 (19)	−0.0082 (2)
N1	0.0396 (11)	0.0377 (11)	0.0812 (17)	0.0125 (9)	−0.0026 (11)	−0.0019 (11)
N2	0.0344 (8)	0.0298 (8)	0.0328 (8)	0.0065 (6)	0.0080 (7)	0.0059 (6)
N3	0.0314 (8)	0.0319 (8)	0.0458 (10)	0.0053 (7)	0.0086 (7)	0.0002 (7)
N4	0.0316 (8)	0.0305 (8)	0.0370 (8)	0.0053 (6)	0.0075 (7)	0.0032 (7)
C5	0.0364 (12)	0.0378 (12)	0.0744 (19)	0.0097 (9)	−0.0034 (12)	−0.0005 (12)
C6	0.0376 (10)	0.0292 (9)	0.0383 (10)	0.0011 (8)	0.0081 (8)	0.0039 (8)
C7	0.0442 (13)	0.0483 (14)	0.0569 (15)	0.0058 (11)	−0.0026 (12)	0.0026 (12)
C8	0.0578 (16)	0.0510 (15)	0.0569 (16)	0.0118 (12)	0.0136 (13)	−0.0136 (12)
C9	0.085 (2)	0.0624 (19)	0.081 (2)	−0.0088 (17)	0.0273 (19)	0.0328 (17)

Geometric parameters (Å, º)

Cu1—Cl1	2.2661 (9)	C6—C9	1.512 (4)
Cu1—Cl2^i	2.2892 (9)	C6—C8	1.515 (4)
Cu1—Cl2	2.2931 (9)	C6—C7	1.516 (4)
Cu1—Cl1^ii	2.6438 (8)	C7—H7A	0.9600
Cu1—N4	2.0131 (19)	C7—H7B	0.9600
N1—N2	1.327 (3)	C7—H7C	0.9600
N1—C5	1.316 (3)	C8—H8A	0.9600
N2—N3	1.300 (2)	C8—H8B	0.9600
N2—C6	1.504 (3)	C8—H8C	0.9600
N3—N4	1.324 (2)	C9—H9A	0.9600
N4—C5	1.339 (3)	C9—H9B	0.9600
C5—H5	0.9300	C9—H9C	0.9600
N4—Cu1—Cl1	91.54 (6)	N2—C6—C8	107.18 (19)
N4—Cu1—Cl2^i	91.39 (6)	C9—C6—C8	111.1 (3)
Cl1—Cu1—Cl2^i	173.63 (2)	N2—C6—C7	107.66 (19)
N4—Cu1—Cl2	161.22 (6)	C9—C6—C7	112.1 (3)
Cl1—Cu1—Cl2	90.59 (4)	C8—C6—C7	111.6 (2)
Cl2^i—Cu1—Cl2	84.83 (4)	C6—C7—H7A	109.5
N4—Cu1—Cl1^ii	99.64 (6)	C6—C7—H7B	109.5
Cl1—Cu1—Cl1^ii	89.26 (3)	H7A—C7—H7B	109.5
Cl2^i—Cu1—Cl1^ii	95.82 (3)	C6—C7—H7C	109.5
Cl2—Cu1—Cl1^ii	99.05 (3)	H7A—C7—H7C	109.5
Cu1—Cl1—Cu1^ii	90.74 (3)	H7B—C7—H7C	109.5
Cu1^i—Cl2—Cu1	95.17 (4)	C6—C8—H8A	109.5
C5—N1—N2	102.2 (2)	C6—C8—H8B	109.5
N3—N2—N1	113.55 (18)	H8A—C8—H8B	109.5
N3—N2—C6	123.33 (18)	C6—C8—H8C	109.5
N1—N2—C6	123.12 (18)	H8A—C8—H8C	109.5
N2—N3—N4	106.15 (18)	H8B—C8—H8C	109.5
N3—N4—C5	106.08 (19)	C6—C9—H9A	109.5
N3—N4—Cu1	123.85 (14)	C6—C9—H9B	109.5
C5—N4—Cu1	130.06 (16)	H9A—C9—H9B	109.5
N1—C5—N4	111.9 (2)	C6—C9—H9C	109.5
N1—C5—H5	124.0	H9A—C9—H9C	109.5
N4—C5—H5	124.0	H9B—C9—H9C	109.5
N2—C6—C9	106.9 (2)
N4—Cu1—Cl1—Cu1^ii	99.62 (6)	Cl2—Cu1—N4—N3	70.2 (3)
Cl2—Cu1—Cl1—Cu1^ii	−99.04 (3)	Cl1^ii—Cu1—N4—N3	−103.87 (18)
Cl1^ii—Cu1—Cl1—Cu1^ii	0.0	Cl1—Cu1—N4—C5	−14.8 (3)
N4—Cu1—Cl2—Cu1^i	−79.02 (17)	Cl2^i—Cu1—N4—C5	170.8 (3)
Cl1—Cu1—Cl2—Cu1^i	−175.57 (2)	Cl2—Cu1—N4—C5	−111.2 (3)
Cl2^i—Cu1—Cl2—Cu1^i	0.0	Cl1^ii—Cu1—N4—C5	74.7 (3)
Cl1^ii—Cu1—Cl2—Cu1^i	95.08 (3)	N2—N1—C5—N4	−0.7 (4)
C5—N1—N2—N3	1.6 (3)	N3—N4—C5—N1	−0.5 (4)
C5—N1—N2—C6	−177.9 (2)	Cu1—N4—C5—N1	−179.2 (2)
N1—N2—N3—N4	−2.0 (3)	N3—N2—C6—C9	−93.3 (3)
C6—N2—N3—N4	177.52 (18)	N1—N2—C6—C9	86.2 (3)
N2—N3—N4—C5	1.4 (3)	N3—N2—C6—C8	147.5 (2)
N2—N3—N4—Cu1	−179.71 (14)	N1—N2—C6—C8	−33.0 (3)
Cl1—Cu1—N4—N3	166.62 (18)	N3—N2—C6—C7	27.3 (3)
Cl2^i—Cu1—N4—N3	−7.73 (18)	N1—N2—C6—C7	−153.2 (3)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1.