Table 1.
Crystal and refinement data for complexes 1–4.
| 1 | 2 | 3 | 4 | |
|---|---|---|---|---|
| CCDC Number | 1842024 | 1842023 | 1842026 | 1842029 |
| Empirical Formula | C48H39N3P3Cl2Ta | C48H39N3P3Cl2TaNi • 3(C6H6) | C48H39N3P3Cl2TaPd | C48H39N3P3Cl3TaRh |
| Formula weight | 1002.58 | 1295.60 | 1108.98 | 1140.95 |
| T (K) | 100(2) | 100(2) | 100(2) | 100(2) |
| a, Å | 15.0010(13) | 12.5097(3) | 23.2731(19) | 11.82400 |
| b, Å | 16.3582(12) | 23.6118(6) | 11.6716(7) | 11.96200 |
| c, Å | 16.7487(13) | 18.9624(5) | 19.2249(14) | 19.99500 |
| α, deg | 90 | 90 | 90 | 74.6100 |
| β, deg | 92.923(3) | 94.487(1) | 125.576(2) | 85.0200 |
| γ, deg | 90 | 90 | 90 | 61.3200 |
| Volume, Å3 | 4104.6(6) | 5620.0(2) | 4247.4(5) | 2389.383 |
| Z | 4 | 4 | 4 | 2 |
| Crystal System | Monoclinic | Monoclinic | Monoclinic | Triclinic |
| Space Group | P2(1)/n | P2(1)/n | Cc | P-1 |
| dcalc, g/cm3 | 1.622 | 1.531 | 1.734 | 1.586 |
| θ Range, deg | 2.248 to 30.534 | 2.367 to 28.949 | 2.7835 to 28.269 | 2.4765 to 30.357 |
| μ, mm−1 | 2.965 | 2.506 | 3.276 | 2.937 |
| Abs. Correction | Multi-scan | Multi-scan | Multi-scan | Multi-scan |
| GOF | 1.179 | 1.072 | 1.122 | 1.080 |
| R1,a | R1 = 0.0408 | R1 = 0.0497 | R1 = 0.0346 | R1 = 0.0488 |
| wR2b [I>2σ (I)] | wR2 = 0.1237 | wR2 = 0.1058 | wR2 = 0.1116 | wR2 = 0.1351 |
a
R1 = Σ||Fo| - |Fc||/Σ|Fo|.
b
wR2 = [Σ[w(Fo2-Fc2)2]/Σ[w(Fo2)2]1/2.