Table 2.
Data collection and refinement program of compound W3.
| Theta range for data collection | 5.518 to 71.202°. | |
|---|---|---|
| Index ranges | −9 ≤ h ≤ 9, −6 ≤ k ≤ 5, −13 ≤ l ≤ 17 | |
| Reflections collected | 1943 | |
| Independent reflections | 1153 [R (int) = 0.0181] | |
| Completeness to theta = 67.684° | 99.5% | |
| Wavelength | 1.54184 Å | |
| Absorption correction | Analytical | |
| Max. and min. transmission | 0.922 and 0.495 | |
| Refinement method | Full-matrix least-squares on F2 | |
| Refinement program | SHELXL-2014/7 (sheldrick, 2014) | |
| Data/restraints/parameters | 1355/0/101 | |
| Goodness-of-fit on F2 | 1.046 | |
| Final R indices | [I > 2sigma (I)] | R1 = 0.0403, wR2 = 0.1072 |
| all data | R1 = 0.0478, wR2 = 0.1148 | |
| Weighting scheme | w = 1/[σ2(Fo2) + (0.1402P)2 + 1.5335P] where P = (Fo2 + 2Fc2)/3 | |
| Extinction coefficient | 0.0800 (200) | |
| Largest diff. peak and hole | 0.229 and −0.208 eÅ−3 | |