Table 1.
Crystal data and structure refinement for [(LFe)2OH]OTf.
| Identification code | [(LFe)2OH]OTf |
| Empirical formula | C29H57F3Fe2N4O4 S7 · 0.75(CH3OH) |
| Formula weight | 942.94 |
| Temperature | 100(2) K |
| Wavelength | 0.71073 Å |
| Crystal system | Monoclinic |
| Space group | Ia |
| Unit cell dimensions | a = 15.472(6) Å |
| b = 10.629(4) Å | |
| c = 25.894(13) Å | |
| β= 95.172(5)°. | |
| Volume | 4241(3) Å3 |
| Z | 4 |
| Density (calculated) | 1.477 Mg/m3 |
| Absorption coefficient | 1.082 mm−1 |
| F(000) | 1982 |
| Crystal size | 0.29 × 0.22 × 0.05 mm3 |
| Theta range for data collection | 2.64 to 28.14° |
| Crystal color, habit | dark purple trapezoidal prism |
| Index ranges | −20<=h<=20 |
| −14<=k<=13 | |
| −33<=l<=33 | |
| Reflections collected | 18021 |
| Independent reflections | 9283 [R(int) = 0.0273] |
| Completeness to theta = 28.14° | 95.7 % |
| Absorption correction | SADABS |
| Max. and min. transmission | 0.948 and 0.744 |
| Refinement method | Full-matrix least-squares on F2 |
| Data / restraints / parameters | 9283 / 4 / 468 |
| Goodness-of-fit on F2 | 1.08 |
| Final R indices [I>2sigma(I)] | R1 = 0.0388, wR2 = 0.0965 |
| R indices (all data) | R1 = 0.0420, wR2 = 0.0994 |
| Absolute structure parameter | 0.030(12) |
| Largest diff. peak and hole | 1.092 and −0.326 e.Å−3 |