Crystal data and structure refinement details for 6–8.
| 6 | 7 | 8 | |
|---|---|---|---|
| Formula | C40H35BClF4FeNNiO | C41H38BF4FeNNiO | C42H40BF4FeNNiO3 |
| P2S2 | P2S2·CH2Cl2 | P2S2·CH2Cl2 | |
| M w | 908.57 | 973.08 | 1019.10 |
| Cryst syst | Monoclinic | Monoclinic | Triclinic |
| Space group | P121/c1 | P121/c1 | P1̄ |
| a (Å) | 17.861(4) | 17.8793(11) | 10.113(2) |
| b (Å) | 11.063(2) | 11.0429(5) | 12.365(3) |
| c (Å) | 22.252(5) | 22.4895(10) | 18.383(4) |
| α (°) | 90 | 90 | 75.55(3) |
| β (°) | 108.15(3) | 108.615(6) | 87.96(3) |
| γ (°) | 90 | 90 | 77.76(3) |
| V (Å3) | 4178.2(16) | 4208.0(4) | 2175.1(8) |
| Z | 4 | 4 | 2 |
| Crystal size (mm) | 0.05 × 0.04 × 0.03 | 0.06 × 0.05 × 0.03 | 0.20 × 0.18 × 0.12 |
| D c (g cm−3) | 1.444 | 1.536 | 1.556 |
| μ (mm−1) | 1.088 | 1.148 | 1.117 |
| F(000) | 1856 | 1992 | 1044 |
| Reflns collected | 49 278 | 43 090 | 26 271 |
| Reflns unique | 9958 | 8586 | 10 291 |
| θ min/max (°) | 2.078/27.863 | 1.905/26.372 | 1.144/27.834 |
| Final R | 0.0693 | 0.0712 | 0.0567 |
| Final RW | 0.1648 | 0.1987 | 0.1575 |
| GOF on F2 | 1.127 | 1.061 | 1.060 |
| Δρmax/min (e Å−3) | 0.536/−0.576 | 1.000/−1.039 | 0.738/−1.255 |