Crystal data and structure refinements for compounds 1–3.
| Compound | 1 | 2 | 3 |
|---|---|---|---|
| Formula | C20H22CoN8O6 | C20H22NiN8O6 | C20H22CuN8O6 |
| Weight | 529.38 | 529.16 | 533.99 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic |
| Space group | P21/c | P21/c | P21/c |
| a (Å) | 9.0655 (2) | 9.0895 (2) | 8.7677 (2) |
| b (Å) | 15.6324 (3) | 15.5758 (3) | 16.1464 (3) |
| c (Å) | 7.8254 (2) | 7.7921 (2) | 7.8658 (1) |
| α (°) | 90 | 90 | 90 |
| β (°) | 101.526 (2) | 102.169 (2) | 99.761 (2) |
| γ (°) | 90 | 90 | 90 |
| V (Å3) | 1086.62 (4) | 1078.39 (4) | 1097.42 (4) |
| Z | 2 | 2 | 2 |
| D c (g cm−3) | 1.618 | 1.630 | 1.616 |
| F (000) | 546 | 548 | 550 |
| μ (mm−1) | 6.70 | 1.81 | 1.91 |
| Reflection collected | 6062 | 5599 | 6190 |
| Unique reflection | 1940 | 1924 | 1955 |
| R int | 0.031 | 0.031 | 0.028 |
| R 1 a, wR2b [I > 2σ(I)] | 0.0322, 0.0793 | 0.0338, 0.0868 | 0.0313, 0.0857 |
| R 1, wR2 (all data) | 0.0391, 0.0858 | 0.0388, 0.0929 | 0.0381, 0.0922 |
| GOF | 1.094 | 1.074 | 1.055 |
| Δρmax, Δρmin, (e Å−3) | 0.41 and −0.47 | 0.23 and −0.41 | 0.32 and −0.32 |
a
R 1 = Σ||Fo| − |Fc||/Σ|Fo|.
b
wR2 = [Σw(Fo2 − Fc2)2/Σw(Fo2)2]1/2.