Table 2.
Crystal and refinement data for complexes 5–8.
| 5 | 6 | 7 | 8 | |
|---|---|---|---|---|
| CCDC Number | 1842025 | 1842028 | 1842030 | 1842022 |
| Empirical Formula | C48H39N3P3Cl3TaIr • 2(C4H8O) | C57H48Cl2N4P3TaPd | C57H48Cl2N4P3TaNi • 2(C4H8O) | C57H48Cl3N4P3TaIr • 2(C6H6) • (C4H8O) |
| Formula weight | 1374.46 | 1240.16 | 1336.66 | 1589.75 |
| T (K) | 100(2) | 100(2) | 123(2) | 100(2) |
| a, Å | 11.9034(7) | 35.502(3) | 11.37200 | 12.2652(8) |
| b, Å | 15.5335(10) | 37.018(2) | 16.44400 | 15.9047(10) |
| c, Å | 27.7150(19) | 30.510(2) | 16.66900 | 18.3995(12) |
| α, deg | 90 | 90 | 92.2100 | 83.035(2) |
| β, deg | 98.146(2) | 90 | 90.8100 | 80.491(2) |
| γ, deg | 90 | 90 | 92.2100 | 86.035(2) |
| Volume, Å3 | 5072.8(6) | 40097(5) | 3062.406 | 3237.8(4) |
| Z | 4 | 32 | 2 | 2 |
| Crystal System | Monoclinic | Orthorhombic | Triclinic | Triclinic |
| Space Group | P2(1)/c | Fdd2 | P-1 | P-1 |
| dcalc, g/Cm3 | 1.800 | 1.643 | 1.450 | 1.631 |
| θ Range, deg | 2.374 to 30.482 | 2.543 to 28.271 | 2.355 to 36.350 | 2.440 to 28.233 |
| μ, mm−1 | 5.075 | 2.786 | 2.305 | 3.998 |
| Abs. Correction | Multi-scan | Multi-scan | Multi-scan | Multi-scan |
| GOF | 1.084 | 1.037 | 1.100 | 1.031 |
| R1,a | R1 = 0.0355 | R1 = 0.0456 | R1 = 0.0408 | R1 = 0.0406 |
| wR2b [I>2σ(I)] | wR2 = 0.0734 | wR2 = 0.0928 | wR2 = 0.1055 | wR2 = 0.1051 |
a
R1 = Σ||Fo| - |Fc||/Σ|Fo|.
b
wR2 = [Σ[w(Fo2-Fc2)2]/Σ[w(Fo2)2]1/2.