Table 1.
Crystallographic Details for [Fe(OEP)(CS)(L)] Derivatives
| [Fe(OEP)(CS)(1-MeIm)] | Fe(OEP)(CS)(Py) | [Fe(OEP)(CS)(CH3OH)] | |
|---|---|---|---|
| empirical formula | C41H50FeN6S | C42H49FeN5S | C38H52FeN4OS |
| formula weight | 714.78 | 711.77 | 668.75 |
| crystal system | monoclinic | triclinic | triclinic |
| space group | P21/n | P1̄ | P1̄ |
| a, Å | 9.5906(5) | 13.9073(6) | 9.0599(5) |
| b, Å | 16.704(4) | 16.2624(7) | 9.4389(5) |
| c, Å | 23.1417(6) | 22.0709(9) | 11.0676(6) |
| α(deg) | 90 | 70.5860(10) | 90.2610(10) |
| β(deg) | 100.453(7) | 77.2420(10) | 100.3620(10) |
| γ(deg) | 90 | 77.9590(10) | 114.6640(10) |
| V, (Å3) | 3645.9(8) | 4541.8(3) | 842.72(8) |
| Z | 4 | 5 | 1 |
| Dcalc, g/cm3 | 1.302 | 1.301 | 1.318 |
| wavelength, Å | 0.71073 | 0.71073 | 0.71073 |
| crystal size (mm) | 0.22 × 0.14 × 0.03 | 0.3 × 0.2 × 0.2 | 0.5 × 0.3 × 0.2 |
| temp, K | 130(2) | 100(2) | 100(2) |
| reflection collected | 22290 | 49146 | 9096 |
| independent reflections | 7882 | 22494 | 4178 |
| final R indices [I>2σ(I)] | R1 = 0.0735 | R1 = 0.0458 | R1 = 0.0587 |
| wR2 = 0.1742 | wR2 = 0.1106 | wR2 = 0.1395 | |
| R indices (all data) | R1 = 0.0987 | R1 = 0.0587 | R1 = 0.0608 |
| wR2 = 0.1902 | wR2 = 0.1185 | wR2 = 0.1403 |