Table 1 Crystal data and structure refinement information for compounds (1-6)
1 | 2 | 3 | 4 | 5 | 6 | |
|---|---|---|---|---|---|---|
Empirical Formula | C20H22Cl3MnN10 O3, Cl | C20 H22 Cl3 Co N10 O3, Cl | C20 H23 Cl3 Co N10 O3, C20 H20 Cl4 Co N10 O2, 2(Cl) | C20 H22 Cl3 N10 Ni O3, H2 O, Cl | C12 H12 Br3 N5 Zn | C12 H12 Br3 Cd N5 |
Formula weight | 647.22 | 651.21 | 1320.85 | 668.98 | 531.36 | 578.38 |
Temp, K | 296(2) | 296(2) | 296(2) | 296(2) | 296(2) | 296(2) |
λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Crystal system | Monoclinic | Monoclinic | Triclinic | Orthorhombic | Monoclinic | Tetragonal |
Space group | C2/c | C2/c | P-1 | P212121 | P21/c | P4322 |
a (Å) | 22.9002(2) | 22.9118(10) | 6.9750(1) | 12.1423(8) | 17.8589(3) | 8.2348(3) |
b (Å) | 16.0257(2) | 15.8863(10) | 13.2227(2) | 28.3096(14) | 6.2237(1) | 8.2348(3) |
c (Å) | 29.4693(3) | 29.2987(14) | 28.8861(4) | 7.9306(4) | 15.4551(3) | 47.438(2) |
α(°) | 90 | 90 | 82.206(1) | 90 | 90 | 90 |
β (°) | 102.281(1) | 102.659(4) | 86.755(1) | 90 | 106.310(1) | 90 |
γ (°) | 90 | 90 | 81.045(1) | 90 | 90 | 90 |
V (Å3) | 10567.5(2) | 10405.0(10) | 2605.62(7) | 2726.1(3) | 1648.68(5) | 3216.9(2) |
Z | 16 | 16 | 2 | 4 | 4 | 8 |
ρ calcd (g/cm3) | 1.627 | 1.663 | 1.684 | 1.630 | 2.141 | 2.388 |
μ (mm-1) | 0.949 | 1.116 | 1.164 | 1.152 | 8.759 | 8.809 |
F(000) | 5264 | 5296 | 1340 | 1368 | 1016 | 2176 |
Goodness-of-fit on F2 | 1.01 | 1.06 | 1.06 | 1.03 | 1.09 | 1.26 |
Final R1 index [I > 2σ(I)] | 0.0444 | 0.0548 | 0.0567 | 0.0412 | 0.0331 | 0.0558 |
wR2 (all data) | 0.1435 | 0.1825 | 0.1790 | 0.1038 | 0.0952 | 0.1147 |
Largest difference in peak and hole (e Å-3) | -0.34, 0.70 | -0.66, 0.67 | -1.44, 0.69 | -0.32, 0.79 | -1.02, 0.77 | -0.95, 0.74 |