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In the title compound, [CuCl2(C10H12N4)2]n, the coordination polyhedron of the Cu atom is an elongated octahedron. Its equatorial positions are occupied by two Cl atoms [Cu—Cl 2.2767 (8) and 2.2669 (8) Å] and two N4 atoms of substituted tetrazole ligands [Cu—N4 2.016 (2) and 2.038 (2) Å]. The axial positions are occupied by two Cl atoms [Cu—Cl 2.9769 (11) and 2.8995 (11) Å], which belong to the equatorial planes of two neighbouring Cu atoms. Thus, the [CuCl2(C10H12N4)2] units form infinite chains, extended along the a axis, which are linked together only by van der Waals interactions. The skeleton of each chain consists of Cu and Cl atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802022195/ya6145sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802022195/ya6145Isup2.hkl
Contains datablock I

CCDC reference: 202970

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.121
  • Data-to-parameter ratio = 19.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
ABSTM_02 Alert A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY_01 Alert A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder
2 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
0 Alert Level C = Please check

Computing details top

Data collection: R3m Software (Nicolet, 1980); cell refinement: R3m Software; data reduction: R3m Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

catena-poly[[bis[cis-1-(2,4,6-trimethylphenyl)tetrazole-κN4]copper(II)]- di-µ-chloro] top
Crystal data top
[CuCl2(C10H12N4)2]Z = 2
Mr = 510.91F(000) = 526
Triclinic, P1Dx = 1.445 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 7.283 (2) ÅCell parameters from 25 reflections
b = 12.032 (3) Åθ = 15.5–17.9°
c = 13.912 (3) ŵ = 1.18 mm1
α = 85.97 (2)°T = 293 K
β = 84.19 (2)°Prism, green
γ = 75.82 (2)°0.60 × 0.10 × 0.10 mm
V = 1174.6 (5) Å3
Data collection top
Nicolet R3m four-circle
diffractometer
4277 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.014
Graphite monochromatorθmax = 27.6°, θmin = 1.5°
ω/2θ' scansh = 29
Absorption correction: y scan
(North et al., 1968)
k = 1515
Tmin = 0.537, Tmax = 0.891l = 1818
6068 measured reflections3 standard reflections every 100 reflections
5445 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.121H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0674P)2 + 0.5007P]
where P = (Fo2 + 2Fc2)/3
5445 reflections(Δ/σ)max = 0.001
280 parametersΔρmax = 0.49 e Å3
0 restraintsΔρmin = 0.53 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu0.24089 (4)0.52686 (2)0.94977 (2)0.03822 (11)
Cl20.15836 (8)0.36384 (5)1.00909 (4)0.03919 (14)
Cl10.34121 (8)0.55903 (5)1.09279 (4)0.04137 (15)
N1A0.3595 (3)0.83681 (16)0.85790 (15)0.0369 (4)
N2A0.2020 (3)0.8432 (2)0.81116 (18)0.0530 (6)
N3A0.1480 (3)0.7501 (2)0.83473 (19)0.0561 (6)
N4A0.2662 (3)0.68303 (17)0.89616 (15)0.0396 (4)
C5A0.3954 (3)0.7374 (2)0.90895 (18)0.0380 (5)
H5A0.49610.71110.94740.046*
C6A0.4664 (3)0.92333 (19)0.84219 (17)0.0361 (5)
C7A0.3952 (3)1.0284 (2)0.88457 (17)0.0386 (5)
C8A0.5012 (4)1.1103 (2)0.86538 (19)0.0430 (5)
H8A0.45801.18120.89310.052*
C9A0.6702 (4)1.0890 (2)0.80590 (19)0.0440 (5)
C10A0.7343 (4)0.9829 (2)0.76594 (19)0.0444 (6)
H10A0.84800.96830.72680.053*
C11A0.6354 (3)0.8978 (2)0.78199 (18)0.0400 (5)
C12A0.2122 (4)1.0536 (3)0.9489 (2)0.0537 (7)
H12A0.18801.13010.97090.080*
H12B0.22240.99981.00350.080*
H12C0.10961.04700.91320.080*
C13A0.7811 (5)1.1799 (3)0.7839 (3)0.0673 (9)
H13A0.71701.24780.81700.101*
H13B0.79061.19760.71550.101*
H13C0.90621.15200.80520.101*
C14A0.7079 (4)0.7835 (2)0.7370 (2)0.0541 (7)
H14A0.62090.73590.75610.081*
H14B0.83040.74710.75850.081*
H14C0.71860.79470.66790.081*
N1B0.1408 (3)0.41072 (19)0.69071 (14)0.0430 (5)
N2B0.2854 (4)0.4620 (3)0.65991 (17)0.0589 (7)
N3B0.3260 (4)0.5058 (3)0.73397 (17)0.0600 (7)
N4B0.2136 (3)0.48407 (19)0.81363 (15)0.0433 (5)
C5B0.1011 (4)0.4259 (2)0.78468 (18)0.0435 (5)
H5B0.00800.39930.82380.052*
C6B0.0546 (4)0.3551 (2)0.62558 (16)0.0407 (5)
C7B0.1213 (4)0.4123 (2)0.59582 (18)0.0420 (5)
C8B0.2034 (4)0.3551 (3)0.53520 (19)0.0514 (6)
H8B0.32250.39080.51510.062*
C9B0.1154 (5)0.2475 (3)0.5037 (2)0.0568 (7)
C10B0.0603 (5)0.1951 (3)0.5343 (2)0.0590 (7)
H10B0.12140.12270.51290.071*
C11B0.1493 (4)0.2464 (2)0.59593 (19)0.0494 (6)
C12B0.2200 (4)0.5304 (3)0.6274 (2)0.0585 (7)
H12D0.33910.55520.59920.088*
H12E0.14150.58260.60670.088*
H12F0.24240.52890.69670.088*
C13B0.2104 (6)0.1890 (4)0.4365 (3)0.0916 (13)
H13D0.12990.11510.42200.137*
H13E0.23120.23520.37770.137*
H13F0.33000.17980.46750.137*
C14B0.3402 (5)0.1848 (4)0.6294 (3)0.0828 (11)
H14D0.38070.23250.67130.124*
H14E0.43150.16850.57430.124*
H14F0.32990.11430.66380.124*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.04527 (19)0.03766 (17)0.03802 (17)0.02066 (13)0.00794 (12)0.00013 (12)
Cl20.0340 (3)0.0346 (3)0.0511 (3)0.0126 (2)0.0059 (2)0.0029 (2)
Cl10.0385 (3)0.0497 (3)0.0390 (3)0.0143 (2)0.0053 (2)0.0071 (2)
N1A0.0323 (9)0.0344 (10)0.0473 (11)0.0133 (8)0.0097 (8)0.0032 (8)
N2A0.0460 (12)0.0525 (13)0.0682 (15)0.0232 (10)0.0273 (11)0.0182 (11)
N3A0.0516 (13)0.0575 (14)0.0706 (15)0.0297 (11)0.0325 (12)0.0188 (12)
N4A0.0382 (10)0.0376 (10)0.0468 (11)0.0143 (8)0.0130 (8)0.0039 (8)
C5A0.0330 (11)0.0350 (11)0.0491 (13)0.0127 (9)0.0112 (10)0.0034 (9)
C6A0.0332 (11)0.0335 (11)0.0441 (12)0.0132 (9)0.0061 (9)0.0036 (9)
C7A0.0338 (11)0.0390 (12)0.0415 (12)0.0066 (9)0.0027 (9)0.0003 (9)
C8A0.0490 (14)0.0316 (11)0.0489 (13)0.0106 (10)0.0033 (11)0.0026 (10)
C9A0.0460 (14)0.0411 (13)0.0493 (14)0.0199 (11)0.0051 (11)0.0029 (10)
C10A0.0384 (13)0.0467 (13)0.0500 (14)0.0168 (11)0.0029 (10)0.0006 (11)
C11A0.0383 (12)0.0356 (11)0.0461 (13)0.0092 (9)0.0022 (10)0.0036 (10)
C12A0.0428 (14)0.0531 (15)0.0621 (17)0.0093 (12)0.0059 (12)0.0052 (13)
C13A0.074 (2)0.0554 (18)0.082 (2)0.0383 (16)0.0023 (17)0.0016 (16)
C14A0.0512 (16)0.0441 (14)0.0665 (18)0.0107 (12)0.0044 (13)0.0160 (13)
N1B0.0400 (11)0.0582 (13)0.0372 (10)0.0234 (10)0.0021 (8)0.0053 (9)
N2B0.0543 (14)0.0921 (19)0.0427 (12)0.0441 (14)0.0017 (10)0.0019 (12)
N3B0.0593 (15)0.0918 (19)0.0436 (12)0.0485 (14)0.0006 (11)0.0011 (12)
N4B0.0461 (12)0.0542 (12)0.0370 (10)0.0263 (10)0.0029 (9)0.0028 (9)
C5B0.0419 (13)0.0560 (15)0.0400 (12)0.0262 (11)0.0002 (10)0.0056 (10)
C6B0.0431 (13)0.0518 (14)0.0315 (11)0.0192 (11)0.0042 (9)0.0020 (10)
C7B0.0417 (13)0.0465 (13)0.0399 (12)0.0154 (11)0.0018 (10)0.0011 (10)
C8B0.0502 (15)0.0656 (18)0.0431 (14)0.0215 (13)0.0093 (11)0.0006 (12)
C9B0.0692 (19)0.0698 (19)0.0412 (14)0.0337 (16)0.0038 (13)0.0109 (13)
C10B0.074 (2)0.0507 (16)0.0525 (16)0.0139 (14)0.0014 (14)0.0155 (13)
C11B0.0520 (15)0.0511 (15)0.0430 (13)0.0086 (12)0.0027 (11)0.0034 (11)
C12B0.0530 (17)0.0523 (16)0.0685 (19)0.0102 (13)0.0001 (14)0.0073 (14)
C13B0.100 (3)0.121 (4)0.073 (2)0.054 (3)0.008 (2)0.042 (2)
C14B0.067 (2)0.080 (2)0.090 (3)0.0080 (19)0.020 (2)0.004 (2)
Geometric parameters (Å, º) top
Cu—N4A2.016 (2)C14A—H14A0.9600
Cu—N4B2.038 (2)C14A—H14B0.9600
Cu—Cl12.2767 (8)C14A—H14C0.9600
Cu—Cl22.2669 (8)N1B—C5B1.325 (3)
Cu—Cl1i2.9769 (11)N1B—N2B1.365 (3)
Cu—Cl2ii2.8995 (11)N1B—C6B1.438 (3)
N1A—C5A1.330 (3)N2B—N3B1.281 (3)
N1A—N2A1.358 (3)N3B—N4B1.359 (3)
N1A—C6A1.438 (3)N4B—C5B1.309 (3)
N2A—N3A1.287 (3)C5B—H5B0.9300
N3A—N4A1.354 (3)C6B—C7B1.386 (4)
N4A—C5A1.303 (3)C6B—C11B1.390 (4)
C5A—H5A0.9300C7B—C8B1.388 (4)
C6A—C7A1.392 (3)C7B—C12B1.501 (4)
C6A—C11A1.398 (3)C8B—C9B1.376 (4)
C7A—C8A1.390 (3)C8B—H8B0.9300
C7A—C12A1.506 (3)C9B—C10B1.376 (5)
C8A—C9A1.391 (4)C9B—C13B1.520 (4)
C8A—H8A0.9300C10B—C11B1.385 (4)
C9A—C10A1.383 (4)C10B—H10B0.9300
C9A—C13A1.509 (4)C11B—C14B1.509 (4)
C10A—C11A1.383 (3)C12B—H12D0.9600
C10A—H10A0.9300C12B—H12E0.9600
C11A—C14A1.503 (3)C12B—H12F0.9600
C12A—H12A0.9600C13B—H13D0.9600
C12A—H12B0.9600C13B—H13E0.9600
C12A—H12C0.9600C13B—H13F0.9600
C13A—H13A0.9600C14B—H14D0.9600
C13A—H13B0.9600C14B—H14E0.9600
C13A—H13C0.9600C14B—H14F0.9600
N4A—Cu—N4B89.29 (9)H13B—C13A—H13C109.5
N4A—Cu—Cl190.55 (6)C11A—C14A—H14A109.5
N4A—Cu—Cl2170.21 (6)C11A—C14A—H14B109.5
N4B—Cu—Cl1167.31 (7)H14A—C14A—H14B109.5
N4B—Cu—Cl289.16 (6)C11A—C14A—H14C109.5
Cl2—Cu—Cl193.07 (3)H14A—C14A—H14C109.5
N4A—Cu—Cl2ii85.43 (6)H14B—C14A—H14C109.5
N4B—Cu—Cl2ii95.15 (7)C5B—N1B—N2B107.6 (2)
Cl2—Cu—Cl2ii85.08 (3)C5B—N1B—C6B130.4 (2)
Cl1—Cu—Cl2ii97.49 (3)N2B—N1B—C6B122.0 (2)
N4A—Cu—Cl1i88.56 (6)N3B—N2B—N1B106.7 (2)
N4B—Cu—Cl1i87.14 (7)N2B—N3B—N4B110.4 (2)
Cl2—Cu—Cl1i101.02 (3)C5B—N4B—N3B106.1 (2)
Cl1—Cu—Cl1i80.16 (3)C5B—N4B—Cu129.50 (17)
Cl2ii—Cu—Cl1i173.539 (19)N3B—N4B—Cu124.19 (16)
C5A—N1A—N2A107.88 (19)N4B—C5B—N1B109.2 (2)
C5A—N1A—C6A130.3 (2)N4B—C5B—H5B125.4
N2A—N1A—C6A121.60 (19)N1B—C5B—H5B125.4
N3A—N2A—N1A106.62 (19)C7B—C6B—C11B122.8 (2)
N2A—N3A—N4A110.0 (2)C7B—C6B—N1B118.2 (2)
C5A—N4A—N3A106.89 (19)C11B—C6B—N1B119.0 (2)
C5A—N4A—Cu129.03 (16)C6B—C7B—C8B116.9 (2)
N3A—N4A—Cu124.03 (15)C6B—C7B—C12B122.0 (2)
N4A—C5A—N1A108.6 (2)C8B—C7B—C12B121.1 (3)
N4A—C5A—H5A125.7C9B—C8B—C7B122.6 (3)
N1A—C5A—H5A125.7C9B—C8B—H8B118.7
C7A—C6A—C11A123.4 (2)C7B—C8B—H8B118.7
C7A—C6A—N1A119.1 (2)C10B—C9B—C8B118.3 (3)
C11A—C6A—N1A117.5 (2)C10B—C9B—C13B121.2 (3)
C8A—C7A—C6A117.0 (2)C8B—C9B—C13B120.5 (3)
C8A—C7A—C12A120.8 (2)C9B—C10B—C11B122.3 (3)
C6A—C7A—C12A122.2 (2)C9B—C10B—H10B118.9
C7A—C8A—C9A121.7 (2)C11B—C10B—H10B118.9
C7A—C8A—H8A119.1C10B—C11B—C6B117.2 (3)
C9A—C8A—H8A119.1C10B—C11B—C14B120.6 (3)
C10A—C9A—C8A118.7 (2)C6B—C11B—C14B122.2 (3)
C10A—C9A—C13A120.3 (3)C7B—C12B—H12D109.5
C8A—C9A—C13A121.0 (3)C7B—C12B—H12E109.5
C9A—C10A—C11A122.5 (2)H12D—C12B—H12E109.5
C9A—C10A—H10A118.8C7B—C12B—H12F109.5
C11A—C10A—H10A118.8H12D—C12B—H12F109.5
C10A—C11A—C6A116.7 (2)H12E—C12B—H12F109.5
C10A—C11A—C14A121.3 (2)C9B—C13B—H13D109.5
C6A—C11A—C14A122.0 (2)C9B—C13B—H13E109.5
C7A—C12A—H12A109.5H13D—C13B—H13E109.5
C7A—C12A—H12B109.5C9B—C13B—H13F109.5
H12A—C12A—H12B109.5H13D—C13B—H13F109.5
C7A—C12A—H12C109.5H13E—C13B—H13F109.5
H12A—C12A—H12C109.5C11B—C14B—H14D109.5
H12B—C12A—H12C109.5C11B—C14B—H14E109.5
C9A—C13A—H13A109.5H14D—C14B—H14E109.5
C9A—C13A—H13B109.5C11B—C14B—H14F109.5
H13A—C13A—H13B109.5H14D—C14B—H14F109.5
C9A—C13A—H13C109.5H14E—C14B—H14F109.5
H13A—C13A—H13C109.5
C5A—N1A—N2A—N3A0.1 (3)C6B—N1B—N2B—N3B178.2 (3)
C6A—N1A—N2A—N3A175.2 (2)N1B—N2B—N3B—N4B0.6 (4)
N1A—N2A—N3A—N4A0.2 (3)N2B—N3B—N4B—C5B0.6 (4)
N2A—N3A—N4A—C5A0.5 (3)N2B—N3B—N4B—Cu175.2 (2)
N2A—N3A—N4A—Cu178.4 (2)N4A—Cu—N4B—C5B140.0 (3)
N4B—Cu—N4A—C5A129.4 (2)Cl2—Cu—N4B—C5B30.4 (2)
Cl1—Cu—N4A—C5A37.9 (2)Cl1—Cu—N4B—C5B130.7 (3)
Cl2ii—Cu—N4A—C5A135.4 (2)Cl2ii—Cu—N4B—C5B54.6 (3)
Cl1i—Cu—N4A—C5A42.2 (2)Cl1i—Cu—N4B—C5B131.4 (2)
N4B—Cu—N4A—N3A48.0 (2)N4A—Cu—N4B—N3B45.3 (2)
Cl1—Cu—N4A—N3A144.7 (2)Cl2—Cu—N4B—N3B144.4 (2)
Cl2ii—Cu—N4A—N3A47.2 (2)Cl1—Cu—N4B—N3B44.1 (4)
Cl1i—Cu—N4A—N3A135.2 (2)Cl2ii—Cu—N4B—N3B130.6 (2)
N3A—N4A—C5A—N1A0.6 (3)Cl1i—Cu—N4B—N3B43.3 (2)
Cu—N4A—C5A—N1A178.37 (16)N3B—N4B—C5B—N1B0.3 (3)
N2A—N1A—C5A—N4A0.5 (3)Cu—N4B—C5B—N1B175.24 (18)
C6A—N1A—C5A—N4A175.0 (2)N2B—N1B—C5B—N4B0.1 (3)
C5A—N1A—C6A—C7A110.0 (3)C6B—N1B—C5B—N4B178.4 (3)
N2A—N1A—C6A—C7A76.2 (3)C5B—N1B—C6B—C7B75.4 (4)
C5A—N1A—C6A—C11A71.9 (3)N2B—N1B—C6B—C7B102.9 (3)
N2A—N1A—C6A—C11A101.9 (3)C5B—N1B—C6B—C11B104.0 (3)
C11A—C6A—C7A—C8A0.5 (4)N2B—N1B—C6B—C11B77.7 (3)
N1A—C6A—C7A—C8A178.5 (2)C11B—C6B—C7B—C8B1.1 (4)
C11A—C6A—C7A—C12A179.8 (2)N1B—C6B—C7B—C8B178.2 (2)
N1A—C6A—C7A—C12A1.8 (4)C11B—C6B—C7B—C12B179.0 (3)
C6A—C7A—C8A—C9A0.5 (4)N1B—C6B—C7B—C12B1.7 (4)
C12A—C7A—C8A—C9A179.7 (2)C6B—C7B—C8B—C9B1.2 (4)
C7A—C8A—C9A—C10A0.7 (4)C12B—C7B—C8B—C9B178.9 (3)
C7A—C8A—C9A—C13A178.5 (3)C7B—C8B—C9B—C10B0.4 (4)
C8A—C9A—C10A—C11A0.8 (4)C7B—C8B—C9B—C13B179.4 (3)
C13A—C9A—C10A—C11A178.4 (3)C8B—C9B—C10B—C11B0.6 (5)
C9A—C10A—C11A—C6A0.7 (4)C13B—C9B—C10B—C11B179.6 (3)
C9A—C10A—C11A—C14A179.6 (3)C9B—C10B—C11B—C6B0.7 (4)
C7A—C6A—C11A—C10A0.6 (4)C9B—C10B—C11B—C14B178.7 (3)
N1A—C6A—C11A—C10A178.6 (2)C7B—C6B—C11B—C10B0.2 (4)
C7A—C6A—C11A—C14A179.7 (2)N1B—C6B—C11B—C10B179.1 (2)
N1A—C6A—C11A—C14A1.7 (4)C7B—C6B—C11B—C14B179.6 (3)
C5B—N1B—N2B—N3B0.4 (3)N1B—C6B—C11B—C14B0.3 (4)
Symmetry codes: (i) x+1, y+1, z+2; (ii) x, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5A—H5A···Cl2i0.932.583.458 (3)159
C5B—H5B···Cl1ii0.932.633.458 (3)148
Symmetry codes: (i) x+1, y+1, z+2; (ii) x, y+1, z+2.
 

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