Table 1 Crystal data and structure refinement information for complexes (1–5)
Complex (1) | Complex (2) | Complex (3) | Complex (4) | Complex (5) | |
|---|---|---|---|---|---|
Empirical formula | C20 H14 Cl2 Cu N2 O5 S2 | C22 H14 Cl2 Cu N2 O5 S2 | C17 H12 Cl Cu N3 O8 S, H2O | C25 H18 Cl Cu N4 O2 S, Cl O4 | C20 H22 Cu2 N4 O16 P4 |
Formula weight | 560.92 | 584.94 | 535.38 | 636.95 | 827.41 |
Temp, K | 296 | 296 | 296 | 296 | 296 |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Crystal system | Monoclinic | Monoclinic | Triclinic | Triclinic | Monoclinic |
Space group | C2/c | P21/c | P-1 | P-1 | C2/c |
a (Å) | 23.8658(4) | 13.4364(3) | 8.6712(3) | 14.9443(2) | 19.1486(9) |
b (Å) | 16.6525(4) | 10.4855(3) | 10.3617(4) | 15.1728(2) | 8.1694(3) |
c (Å) | 11.3381(2) | 20.0390(4) | 12.2860(4) | 15.3055(2) | 19.1208(8) |
α (º) | 90 | 90 | 95.336(2) | 111.948(1) | 90 |
β (º) | 99.994(1) | 123.741(1) | 96.851(2) | 116.673(1) | 102.385(4) |
γ (º) | 90 | 90 | 107.630(2) | 97.606(1) | 90 |
V (Å3) | 4437.67(15) | 2347.69(10) | 1034.75(7) | 2681.17(8) | 2921.5(2) |
Z | 8 | 4 | 2 | 4 | 4 |
ρ calcd (g/cm3) | 1.679 | 1.655 | 1.718 | 1.578 | 1.877 |
μ (mm-1) | 1.449 | 1.374 | 1.342 | 1.140 | 1.758 |
F (000) | 2264 | 1180 | 542 | 1292 | 1664 |
Crystal size (mm) | 0.03×0.10×0.10 | 0.08×0.09×0.09 | 0.06×0.08×0.09 | 0.04×0.05×0.08 | 0.05×0.06×0.07 |
Number restraints | 0 | 0 | 0 | 0 | 0 |
No of reflections collected | 7358 | 5848 | 3540 | 7676 | 3286 |
Goodness-of-fit on F2 | 1.00 | 1.02 | 1.04 | 1.04 | 1.14 |
Final R1 index [I > 2σ(I)] | 0.0335 | 0.0375 | 0.0331 | 0.0644 | 0.0366 |
wR2 (all data) | 0.0919 | 0.1060 | 0.0885 | 0.2156 | 0.1471 |
Largest difference in peak and hole (e Å-3) | -0.32, 0.38 | -0.55, 0.48 | -0.23, 0.36 | -0.48, 2.17 | -1.07, 0.69 |