Table 2. Crystallographic parameters of C2.
| Empirical formula | C41H28ClIrN6O |
| F.w. | 848.36 |
| Cryst syst | Orthorhombic |
| Space group | P212121 |
| a (Å) | 9.650(4) |
| b (Å) | 15.353(6) |
| c (Å) | 25.967(11) |
| V (Å3) | 3847(3) |
| Z | 4 |
| λ (Å) | 0.71073 |
| Crystal size (mm3) | 0.22 × 0.10 × 0.05 |
| T (K) | 100 |
| ρ calcd (g cm–3) | 1.465 |
| μ (mm–1) | 3.579 |
| θ (°) | 1.54–25.00 |
| F(000) | 1672 |
| Index ranges | –7 ≤ h ≤ 11 |
| –16 ≤ k ≤ 18 | |
| –27 ≤ l ≤ 30 | |
| Data/restraints/params | 6787/1/152 |
| GOF (F 2) | 0.964 |
| R 1, wR2 (I > 2σ(I)) | 0.0658, 0.1354 |
| R 1, wR2 (all data) | 0.0986, 0.1489 |
| W | 1/[σ2(Fo2) + (0.0566P)2 + 0.0000P], where P = (Fo2 + 2Fc2)/3 |