Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102004754/sk1540sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270102004754/sk1540Isup2.hkl |
CCDC reference: 187907
1-tert-Butyltetrazole was prepared by heterocyclization of tert-butylamine with triethyl orthoformate and trimethylsilylazide (Grigoriev et al., 1997). Single crystals of (I) were grown by slow crytallization from a solution in methanol-2-propanol-butanol (molar ratio 2:1.5:1) of a mixture containing CuCl2·2H2O and 1-tert-butyltetrazole in a 1:2.1 molar ratio over one week at 288–291 K.
The positions of atoms H5A and H5B, on atoms C5A and C5B, respectively, were refined, and these H atoms were subsequently treated as riding, with Uiso(H) = 1.2Ueq(C). The remaining H atoms were included in their idealized positions, with C—H = 0.96 Å, and refined using a riding model, with Uiso(H) = 1.5Ueq(C). Please check added text.
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.
[CuCl2(C5H10N4)2] | F(000) = 796 |
Mr = 386.78 | Dx = 1.455 Mg m−3 |
Monoclinic, P21/n | Melting point: 413 K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71069 Å |
a = 13.389 (3) Å | Cell parameters from 25 reflections |
b = 7.146 (1) Å | θ = 12.9–23.5° |
c = 19.473 (4) Å | µ = 1.55 mm−1 |
β = 108.57 (3)° | T = 293 K |
V = 1766.1 (6) Å3 | Prism, green |
Z = 4 | 0.64 × 0.42 × 0.30 mm |
Nicolet R3m four-circle diffractometer | 4063 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.039 |
Graphite monochromator | θmax = 30.1°, θmin = 1.6° |
ω/2θ scans | h = 0→18 |
Absorption correction: ψ-scan (North et al., 1968) | k = 0→10 |
Tmin = 0.438, Tmax = 0.654 | l = −27→26 |
5383 measured reflections | 3 standard reflections every 100 reflections |
5183 independent reflections | intensity decay: none |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.127 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.061P)2 + 1.2623P] where P = (Fo2 + 2Fc2)/3 |
5183 reflections | (Δ/σ)max < 0.001 |
196 parameters | Δρmax = 0.74 e Å−3 |
0 restraints | Δρmin = −0.66 e Å−3 |
[CuCl2(C5H10N4)2] | V = 1766.1 (6) Å3 |
Mr = 386.78 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 13.389 (3) Å | µ = 1.55 mm−1 |
b = 7.146 (1) Å | T = 293 K |
c = 19.473 (4) Å | 0.64 × 0.42 × 0.30 mm |
β = 108.57 (3)° |
Nicolet R3m four-circle diffractometer | 4063 reflections with I > 2σ(I) |
Absorption correction: ψ-scan (North et al., 1968) | Rint = 0.039 |
Tmin = 0.438, Tmax = 0.654 | 3 standard reflections every 100 reflections |
5383 measured reflections | intensity decay: none |
5183 independent reflections |
R[F2 > 2σ(F2)] = 0.043 | 0 restraints |
wR(F2) = 0.127 | H-atom parameters constrained |
S = 1.05 | Δρmax = 0.74 e Å−3 |
5183 reflections | Δρmin = −0.66 e Å−3 |
196 parameters |
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 | ||
Cu | 0.05749 (2) | 0.25642 (4) | −0.002988 (16) | 0.03863 (11) | |
Cl1 | −0.02626 (5) | 0.38933 (8) | 0.07084 (3) | 0.03891 (14) | |
Cl2 | −0.09005 (5) | 0.11279 (8) | −0.07628 (3) | 0.04031 (14) | |
N1A | 0.24472 (18) | −0.0206 (3) | −0.10037 (12) | 0.0442 (5) | |
N2A | 0.2401 (3) | 0.1468 (5) | −0.1318 (2) | 0.0862 (11) | |
N3A | 0.1767 (3) | 0.2503 (4) | −0.1106 (2) | 0.0823 (11) | |
N4A | 0.14145 (17) | 0.1527 (3) | −0.06431 (12) | 0.0428 (5) | |
C5A | 0.1820 (2) | −0.0130 (4) | −0.06019 (15) | 0.0453 (6) | |
H5A | 0.171 (2) | −0.109 (4) | −0.0339 (17) | 0.050* | |
C6A | 0.3108 (3) | −0.1769 (5) | −0.11317 (18) | 0.0588 (7) | |
C7A | 0.2430 (5) | −0.2853 (8) | −0.1790 (3) | 0.126 (2) | |
H7A1 | 0.2278 | −0.2079 | −0.2214 | 0.189* | |
H7A2 | 0.1783 | −0.3219 | −0.1715 | 0.189* | |
H7A3 | 0.2805 | −0.3948 | −0.1855 | 0.189* | |
C8A | 0.3320 (5) | −0.3109 (8) | −0.0510 (3) | 0.1151 (19) | |
H8A1 | 0.3742 | −0.4124 | −0.0586 | 0.173* | |
H8A2 | 0.2666 | −0.3590 | −0.0480 | 0.173* | |
H8A3 | 0.3690 | −0.2478 | −0.0066 | 0.173* | |
C9A | 0.4039 (5) | −0.0997 (8) | −0.1233 (6) | 0.202 (5) | |
H9A1 | 0.3852 | −0.0089 | −0.1616 | 0.303* | |
H9A2 | 0.4433 | −0.1991 | −0.1356 | 0.303* | |
H9A3 | 0.4461 | −0.0410 | −0.0792 | 0.303* | |
N1B | 0.32155 (16) | 0.4826 (3) | 0.14838 (11) | 0.0431 (5) | |
N2B | 0.3659 (2) | 0.3454 (6) | 0.1223 (2) | 0.0936 (13) | |
N3B | 0.2924 (2) | 0.2610 (5) | 0.0730 (2) | 0.0929 (14) | |
N4B | 0.19883 (15) | 0.3401 (3) | 0.06717 (11) | 0.0411 (4) | |
C5B | 0.21956 (19) | 0.4765 (4) | 0.11367 (13) | 0.0398 (5) | |
H5B | 0.170 (2) | 0.561 (4) | 0.1207 (16) | 0.050* | |
C6B | 0.3849 (2) | 0.6152 (5) | 0.20485 (15) | 0.0527 (7) | |
C7B | 0.3153 (3) | 0.6863 (6) | 0.24776 (18) | 0.0723 (10) | |
H7B1 | 0.2547 | 0.7483 | 0.2157 | 0.108* | |
H7B2 | 0.3547 | 0.7729 | 0.2840 | 0.108* | |
H7B3 | 0.2929 | 0.5830 | 0.2707 | 0.108* | |
C8B | 0.4181 (5) | 0.7741 (8) | 0.1665 (3) | 0.118 (2) | |
H8B1 | 0.4609 | 0.7265 | 0.1392 | 0.177* | |
H8B2 | 0.4581 | 0.8627 | 0.2017 | 0.177* | |
H8B3 | 0.3570 | 0.8346 | 0.1344 | 0.177* | |
C9B | 0.4769 (3) | 0.5074 (7) | 0.2558 (2) | 0.0846 (13) | |
H9B1 | 0.4502 | 0.4048 | 0.2766 | 0.127* | |
H9B2 | 0.5175 | 0.5887 | 0.2936 | 0.127* | |
H9B3 | 0.5207 | 0.4602 | 0.2291 | 0.127* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu | 0.03170 (15) | 0.04672 (19) | 0.03872 (17) | −0.00179 (12) | 0.01300 (12) | −0.01274 (12) |
Cl1 | 0.0385 (3) | 0.0399 (3) | 0.0424 (3) | 0.0010 (2) | 0.0186 (2) | −0.0038 (2) |
Cl2 | 0.0397 (3) | 0.0401 (3) | 0.0378 (3) | −0.0028 (2) | 0.0077 (2) | −0.0025 (2) |
N1A | 0.0462 (11) | 0.0473 (12) | 0.0462 (11) | 0.0017 (10) | 0.0245 (9) | −0.0052 (9) |
N2A | 0.128 (3) | 0.0658 (19) | 0.104 (2) | 0.0296 (19) | 0.092 (2) | 0.0259 (18) |
N3A | 0.121 (3) | 0.0594 (18) | 0.100 (3) | 0.0262 (17) | 0.082 (2) | 0.0212 (16) |
N4A | 0.0458 (11) | 0.0449 (11) | 0.0436 (11) | −0.0031 (9) | 0.0224 (9) | −0.0097 (9) |
C5A | 0.0450 (13) | 0.0463 (14) | 0.0524 (14) | −0.0069 (11) | 0.0266 (11) | −0.0065 (12) |
C6A | 0.0569 (17) | 0.0629 (18) | 0.0645 (18) | 0.0155 (15) | 0.0304 (15) | −0.0023 (16) |
C7A | 0.143 (5) | 0.121 (4) | 0.102 (4) | 0.052 (4) | 0.021 (3) | −0.049 (3) |
C8A | 0.137 (5) | 0.097 (3) | 0.132 (4) | 0.064 (3) | 0.072 (4) | 0.036 (3) |
C9A | 0.133 (5) | 0.090 (4) | 0.468 (14) | 0.019 (4) | 0.215 (8) | 0.016 (6) |
N1B | 0.0332 (9) | 0.0517 (12) | 0.0406 (10) | 0.0004 (9) | 0.0065 (8) | −0.0064 (9) |
N2B | 0.0348 (13) | 0.116 (3) | 0.113 (3) | 0.0135 (16) | 0.0003 (15) | −0.064 (2) |
N3B | 0.0362 (13) | 0.111 (3) | 0.116 (3) | 0.0168 (15) | 0.0026 (15) | −0.067 (2) |
N4B | 0.0328 (9) | 0.0454 (11) | 0.0435 (11) | 0.0042 (8) | 0.0099 (8) | −0.0087 (9) |
C5B | 0.0331 (11) | 0.0408 (12) | 0.0416 (12) | 0.0033 (10) | 0.0066 (9) | −0.0034 (10) |
C6B | 0.0447 (14) | 0.0630 (18) | 0.0423 (13) | −0.0124 (13) | 0.0021 (11) | −0.0075 (12) |
C7B | 0.067 (2) | 0.078 (2) | 0.062 (2) | 0.0009 (18) | 0.0072 (17) | −0.0268 (18) |
C8B | 0.153 (5) | 0.120 (4) | 0.077 (3) | −0.087 (4) | 0.029 (3) | −0.008 (3) |
C9B | 0.0538 (19) | 0.120 (4) | 0.061 (2) | 0.014 (2) | −0.0078 (15) | −0.021 (2) |
Cu—N4A | 2.023 (2) | C9A—H9A1 | 0.9600 |
Cu—N4B | 2.039 (2) | C9A—H9A2 | 0.9600 |
Cu—Cl2 | 2.2796 (9) | C9A—H9A3 | 0.9600 |
Cu—Cl1 | 2.2920 (8) | N1B—C5B | 1.317 (3) |
Cu—Cl1i | 2.8244 (8) | N1B—N2B | 1.328 (4) |
Cu—Cl2ii | 3.0174 (8) | N1B—C6B | 1.494 (3) |
N1A—C5A | 1.318 (3) | N2B—N3B | 1.285 (4) |
N1A—N2A | 1.336 (4) | N3B—N4B | 1.345 (3) |
N1A—C6A | 1.494 (4) | N4B—C5B | 1.299 (3) |
N2A—N3A | 1.288 (4) | C5B—H5B | 0.94 (3) |
N3A—N4A | 1.339 (4) | C6B—C8B | 1.502 (5) |
N4A—C5A | 1.295 (4) | C6B—C9B | 1.522 (5) |
C5A—H5A | 0.89 (3) | C6B—C7B | 1.523 (5) |
C6A—C9A | 1.433 (6) | C7B—H7B1 | 0.9601 |
C6A—C8A | 1.498 (6) | C7B—H7B2 | 0.9600 |
C6A—C7A | 1.525 (6) | C7B—H7B3 | 0.9601 |
C7A—H7A1 | 0.9599 | C8B—H8B1 | 0.9601 |
C7A—H7A2 | 0.9600 | C8B—H8B2 | 0.9600 |
C7A—H7A3 | 0.9600 | C8B—H8B3 | 0.9600 |
C8A—H8A1 | 0.9599 | C9B—H9B1 | 0.9601 |
C8A—H8A2 | 0.9600 | C9B—H9B2 | 0.9600 |
C8A—H8A3 | 0.9601 | C9B—H9B3 | 0.9599 |
N4A—Cu—N4B | 86.07 (9) | H8A2—C8A—H8A3 | 109.5 |
N4A—Cu—Cl2 | 89.95 (7) | C6A—C9A—H9A1 | 110.1 |
N4B—Cu—Cl2 | 170.30 (7) | C6A—C9A—H9A2 | 108.7 |
N4A—Cu—Cl1 | 175.38 (6) | H9A1—C9A—H9A2 | 109.5 |
N4B—Cu—Cl1 | 89.61 (6) | C6A—C9A—H9A3 | 109.6 |
Cl2—Cu—Cl1 | 94.57 (3) | H9A1—C9A—H9A3 | 109.5 |
N4A—Cu—Cl1i | 94.57 (7) | H9A2—C9A—H9A3 | 109.5 |
N4B—Cu—Cl1i | 91.03 (7) | C5B—N1B—N2B | 107.2 (2) |
Cl2—Cu—Cl1i | 98.10 (3) | C5B—N1B—C6B | 130.6 (2) |
Cl1—Cu—Cl1i | 83.85 (2) | N2B—N1B—C6B | 122.1 (2) |
N4A—Cu—Cl2ii | 87.98 (7) | N3B—N2B—N1B | 107.6 (2) |
N4B—Cu—Cl2ii | 87.81 (7) | N2B—N3B—N4B | 109.7 (3) |
Cl2—Cu—Cl2ii | 83.21 (3) | C5B—N4B—N3B | 105.6 (2) |
Cl1—Cu—Cl2ii | 93.51 (2) | C5B—N4B—Cu | 129.34 (17) |
Cl1i—Cu—Cl2ii | 177.130 (18) | N3B—N4B—Cu | 125.00 (18) |
C5A—N1A—N2A | 106.8 (2) | N4B—C5B—N1B | 109.8 (2) |
C5A—N1A—C6A | 130.7 (3) | N4B—C5B—H5B | 125.6 (19) |
N2A—N1A—C6A | 122.5 (2) | N1B—C5B—H5B | 124.6 (19) |
N3A—N2A—N1A | 107.9 (2) | N1B—C6B—C8B | 107.6 (3) |
N2A—N3A—N4A | 109.0 (3) | N1B—C6B—C9B | 108.1 (3) |
C5A—N4A—N3A | 106.7 (2) | C8B—C6B—C9B | 113.6 (4) |
C5A—N4A—Cu | 126.85 (19) | N1B—C6B—C7B | 108.2 (2) |
N3A—N4A—Cu | 125.99 (19) | C8B—C6B—C7B | 110.5 (4) |
N4A—C5A—N1A | 109.6 (3) | C9B—C6B—C7B | 108.7 (3) |
N4A—C5A—H5A | 126 (2) | C6B—C7B—H7B1 | 109.5 |
N1A—C5A—H5A | 124 (2) | C6B—C7B—H7B2 | 109.3 |
C9A—C6A—N1A | 108.8 (3) | H7B1—C7B—H7B2 | 109.5 |
C9A—C6A—C8A | 114.1 (5) | C6B—C7B—H7B3 | 109.6 |
N1A—C6A—C8A | 108.2 (3) | H7B1—C7B—H7B3 | 109.5 |
C9A—C6A—C7A | 113.0 (5) | H7B2—C7B—H7B3 | 109.5 |
N1A—C6A—C7A | 107.1 (3) | C6B—C8B—H8B1 | 109.3 |
C8A—C6A—C7A | 105.3 (4) | C6B—C8B—H8B2 | 109.3 |
C6A—C7A—H7A1 | 109.7 | H8B1—C8B—H8B2 | 109.5 |
C6A—C7A—H7A2 | 109.5 | C6B—C8B—H8B3 | 109.8 |
H7A1—C7A—H7A2 | 109.5 | H8B1—C8B—H8B3 | 109.5 |
C6A—C7A—H7A3 | 109.2 | H8B2—C8B—H8B3 | 109.5 |
H7A1—C7A—H7A3 | 109.5 | C6B—C9B—H9B1 | 109.2 |
H7A2—C7A—H7A3 | 109.5 | C6B—C9B—H9B2 | 109.7 |
C6A—C8A—H8A1 | 109.0 | H9B1—C9B—H9B2 | 109.5 |
C6A—C8A—H8A2 | 109.7 | C6B—C9B—H9B3 | 109.5 |
H8A1—C8A—H8A2 | 109.5 | H9B1—C9B—H9B3 | 109.5 |
C6A—C8A—H8A3 | 109.7 | H9B2—C9B—H9B3 | 109.5 |
H8A1—C8A—H8A3 | 109.5 | ||
C5A—N1A—N2A—N3A | 0.2 (5) | C5B—N1B—N2B—N3B | 0.5 (5) |
C6A—N1A—N2A—N3A | 179.7 (3) | C6B—N1B—N2B—N3B | −177.5 (3) |
N1A—N2A—N3A—N4A | 1.2 (5) | N1B—N2B—N3B—N4B | −1.0 (5) |
N2A—N3A—N4A—C5A | −2.1 (5) | N2B—N3B—N4B—C5B | 1.1 (5) |
N2A—N3A—N4A—Cu | 170.3 (3) | N2B—N3B—N4B—Cu | −179.7 (3) |
N4B—Cu—N4A—C5A | 89.0 (2) | N4A—Cu—N4B—C5B | 154.2 (3) |
Cl2—Cu—N4A—C5A | −82.1 (2) | Cl1—Cu—N4B—C5B | −24.2 (2) |
Cl1i—Cu—N4A—C5A | 179.7 (2) | Cl1i—Cu—N4B—C5B | 59.6 (2) |
Cl2ii—Cu—N4A—C5A | 1.1 (2) | Cl2ii—Cu—N4B—C5B | −117.7 (2) |
N4B—Cu—N4A—N3A | −82.0 (3) | N4A—Cu—N4B—N3B | −24.8 (3) |
Cl2—Cu—N4A—N3A | 106.9 (3) | Cl1—Cu—N4B—N3B | 156.8 (3) |
Cl1i—Cu—N4A—N3A | 8.8 (3) | Cl1i—Cu—N4B—N3B | −119.3 (3) |
Cl2ii—Cu—N4A—N3A | −169.9 (3) | Cl2ii—Cu—N4B—N3B | 63.3 (3) |
N3A—N4A—C5A—N1A | 2.2 (4) | N3B—N4B—C5B—N1B | −0.8 (4) |
Cu—N4A—C5A—N1A | −170.15 (18) | Cu—N4B—C5B—N1B | −179.95 (18) |
N2A—N1A—C5A—N4A | −1.5 (4) | N2B—N1B—C5B—N4B | 0.2 (4) |
C6A—N1A—C5A—N4A | 179.0 (3) | C6B—N1B—C5B—N4B | 178.0 (3) |
C5A—N1A—C6A—C9A | −147.0 (5) | C5B—N1B—C6B—C8B | −89.7 (4) |
N2A—N1A—C6A—C9A | 33.7 (6) | N2B—N1B—C6B—C8B | 87.7 (4) |
C5A—N1A—C6A—C8A | −22.5 (5) | C5B—N1B—C6B—C9B | 147.3 (3) |
N2A—N1A—C6A—C8A | 158.1 (4) | N2B—N1B—C6B—C9B | −35.3 (4) |
C5A—N1A—C6A—C7A | 90.6 (4) | C5B—N1B—C6B—C7B | 29.7 (4) |
N2A—N1A—C6A—C7A | −88.8 (5) | N2B—N1B—C6B—C7B | −152.9 (4) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C5B—H5B···Cl2i | 0.94 (3) | 2.59 (3) | 3.369 (3) | 140 (2) |
C5A—H5A···Cl1ii | 0.89 (3) | 2.72 (3) | 3.369 (3) | 130 (2) |
C5A—H5A···Cl2ii | 0.89 (3) | 2.70 (3) | 3.343 (3) | 130 (2) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x, −y, −z. |
Experimental details
Crystal data | |
Chemical formula | [CuCl2(C5H10N4)2] |
Mr | 386.78 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 293 |
a, b, c (Å) | 13.389 (3), 7.146 (1), 19.473 (4) |
β (°) | 108.57 (3) |
V (Å3) | 1766.1 (6) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.55 |
Crystal size (mm) | 0.64 × 0.42 × 0.30 |
Data collection | |
Diffractometer | Nicolet R3m four-circle diffractometer |
Absorption correction | ψ-scan (North et al., 1968) |
Tmin, Tmax | 0.438, 0.654 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 5383, 5183, 4063 |
Rint | 0.039 |
(sin θ/λ)max (Å−1) | 0.705 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.043, 0.127, 1.05 |
No. of reflections | 5183 |
No. of parameters | 196 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.74, −0.66 |
Computer programs: R3m Software (Nicolet, 1980), R3m Software, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 for Windows (Farrugia, 1997), SHELXL97.
Cu—N4A | 2.023 (2) | Cu—Cl1 | 2.2920 (8) |
Cu—N4B | 2.039 (2) | Cu—Cl1i | 2.8244 (8) |
Cu—Cl2 | 2.2796 (9) | Cu—Cl2ii | 3.0174 (8) |
N4A—Cu—N4B | 86.07 (9) | Cl2—Cu—Cl1i | 98.10 (3) |
N4A—Cu—Cl2 | 89.95 (7) | Cl1—Cu—Cl1i | 83.85 (2) |
N4B—Cu—Cl2 | 170.30 (7) | N4A—Cu—Cl2ii | 87.98 (7) |
N4A—Cu—Cl1 | 175.38 (6) | N4B—Cu—Cl2ii | 87.81 (7) |
N4B—Cu—Cl1 | 89.61 (6) | Cl2—Cu—Cl2ii | 83.21 (3) |
Cl2—Cu—Cl1 | 94.57 (3) | Cl1—Cu—Cl2ii | 93.51 (2) |
N4A—Cu—Cl1i | 94.57 (7) | Cl1i—Cu—Cl2ii | 177.130 (18) |
N4B—Cu—Cl1i | 91.03 (7) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C5B—H5B···Cl2i | 0.94 (3) | 2.59 (3) | 3.369 (3) | 140 (2) |
C5A—H5A···Cl1ii | 0.89 (3) | 2.72 (3) | 3.369 (3) | 130 (2) |
C5A—H5A···Cl2ii | 0.89 (3) | 2.70 (3) | 3.343 (3) | 130 (2) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x, −y, −z. |
Subscribe to Acta Crystallographica Section C: Structural Chemistry
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register
It has been found that the complexes of copper(II) chloride with 1-substituted tetrazoles, of the composition CuCl2L2, undergo magnetic phase transition to a ferromagnetic form at T = 10–12 K (Gaponik, 1998). X-ray investigations of such complexes are important to obtain the correlation between their structures and their magnetic properties. The present work is concerned with a crystal structure investigation of a new complex of the composition CuCl2L2, namely the title complex, (I) (Fig. 1). \sch
There are two ligand molecules in the asymmetric unit of (I), and these are denoted A and B. The tetrazole rings of molecules A and B have very similar geometries, close to those previously observed for these rings (Cambridge Structural Database; Version?; Allen & Kennard, 1993). The rings are essentially planar, with mean deviations of the tetrazole ring atoms from the least-squares plane of 0.0084 (3) and 0.0041 (3) Å for molecules A and B, respectively.
In (I), the coordination polyhedron of the Cu atom is an elongated octahedron (Table 1). The equatorial positions of the octahedron are occupied by the two Cl atoms, with Cu—Cl1 2.2920 (8) Å and Cu—Cl2 2.2796 (9) Å, and by the two N4 atoms of the 1-tert-butyltetrazole ligands, with Cu—N4A 2.023 (2) Å and Cu—N4B 2.039 (2) Å. The dihedral angle between the planes of the tetrazole rings of molecules A and B is 81.88 (14)°. The Cu—Cl distances for the axial bridging Cl atoms are 2.8244 (8) Å for Cl1i and 3.0174 (8) Å for Cl2ii [symmetry codes: (i) -x, 1 - y, -z; (ii) -x, -y, -z].
With regard to the packing structure of (I), the following may be noted. The [CuCl2(C5H10N4)2] units form infinite chains extended along the b axis, linked together only by van der Waals interactions. The skeleton of each chain consists of Cu and Cl atoms. There are no classical hydrogen bonds in the structure of (I), but the following intermolecular contacts may be indicated: C5B—H5B···Cl2i 3.369 (3) Å, C5A—H5A···Cl1ii 3.369 (3) Å and C5A—H5A···Cl2ii 3.343 (3) Å (Steiner, 1996). These long contacts are additional interactions in the polymeric chains.