Table 3 Crystallographic data for compounds (1–4)
Compound (1) | Compound ( 2) | Compound (3) | Compound (4) | |
|---|---|---|---|---|
Empirical Formula | C34 H30 Cl4 Cu2 O10 | C40 H38 Cu2 N6 O8 | C56 H44 Cl8 Cu4 N6 O18 S8 | C54 H40 Cl8 Cu4 N6 O18 S8 |
Formula weight | 867.48 | 857.86 | 1883.33 | 1855.28 |
Temp, K | 296 | 296 | 296 | 296 |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Crystal system | Triclinic | Monoclinic | Monoclinic | Monoclinic |
Space group | P -1 | P 21/n | P 21/c | P 21/c |
a (Å) | 6.6551(1) | 10.1209(2) | 16.8999(17) | 16.8477(3) |
b (Å) | 11.5284(2) | 11.3724(2) | 11.8885(12) | 11.8527(3) |
c (Å) | 12.4116(2) | 17.1914(4) | 19.118(2) | 19.0258(4) |
α(º) | 94.814(1) | 90 | 90 | 90 |
β (º) | 103.696(1) | 91.695(1) | 105.533(7) | 105.487(1) |
γ (º) | 100.183(1) | 90 | 90 | 90 |
V (Å3) | 902.69(3) | 1977.85(7) | 3700.8(7) | 3661.33(14) |
Z | 1 | 2 | 2 | 2 |
ρ calcd (g/cm3) | 1.596 | 1.441 | 1.690 | 1.683 |
μ (mm-1) | 1.530 | 1.135 | 1.717 | 1.734 |
F(000) | 440.0 | 884.0 | 1892.0 | 1860.0 |
Crystal size (mm) | 0.15 × 0.12 × 0.10 | 0.20 × 0.18 × 0.15 | 0.09 × 0.06 × 0.05 | 0.16 × 0.15 × 0.12 |
No of reflections collected | 5830 | 4880 | 3478 | 4049 |
Number restraints | 1 | 0 | 1 | 1 |
Goodness-of-fit on F2 | 1.042 | 1.069 | 1.095 | 1.061 |
Final R1 index [I> 2σ(I)] | 0.0463 | 0.0379 | 0.0651 | 0.0535 |
wR2 (all data) | 0.1254 | 0.0973 | 0.1871 | 0.1725 |
Largest difference in peak and hole (e Å-3) | 1.14 and -0.96 | 0.34 and -0.45 | 1.71 and -0.54 | 1.97 and -0.55 |