Table 1.
Crystal data and structure refinement for Mo(NAr)(CHCMe2Ph)(NPh2)2.
| Empirical formula | C46H49N3Mo | |
| Formula weight | 739.82 | |
| Temperature | 100(2) K | |
| Wavelength | 0.71073 Å | |
| Crystal system | Triclinic | |
| Space group | P1̄ | |
| Unit cell dimensions | a = 9.279(3) Å | α = 79.848(6) ° |
| b = 20.158(7) Å | β = 89.997(6) ° | |
| c = 20.739(8) Å | γ = 83.507(6) ° | |
| Volume | 3793(2) Å 3 | |
| Z | 4 | |
| Density (calculated) | 1.296 Mg/m3 | |
| Absorption coefficient | 0.382 mm-1 | |
| F(000) | 1552 | |
| Crystal size | 0.20 × 0.15 × 0.05 mm3 | |
| Theta range for data collection | 1.00 to 28.49° | |
| Index ranges | -12 ≤ h ≤12, -26 ≤ k ≤27, 0 ≤ l ≤27 | |
| Reflections collected | 23610 | |
| Independent reflections | 23612 [non-merohedral twin] | |
| Completeness to theta = 28.49° | 97.2 % | |
| Absorption correction | Semi-empirical from equivalents | |
| Max. and min. transmission | 0.9812 and 0.9276 | |
| Refinement method | Full-matrix least-squares on F2 | |
| Data / restraints / parameters | 23612 / 0 / 914 | |
| Goodness-of-fit on F2 | 1.020 | |
| Final R indices [I>2sigma(I)] | R1 = 0.0486, wR2 = 0.1032 | |
| R indices (all data) | R1 = 0.0726, wR2 = 0.1119 | |
| Largest diff. peak and hole | 0.946 and -0.517 e. Å-3 |