Table 1.
Brief Crystallographic Data and Data Collection Parameters.
| [Fe(TPP)(2-MeHIm)]·(1,10-phen) (Form A) | [Fe(TPP)(2-MeHIm)]·(1,10-phen) (Form B) | [Fe(OEP)(2-MeHIm)]·-(1,10-phen) | |
|---|---|---|---|
| formula | C48H34FeN6·C12H8N2·C6H5Cl | 2C48H34FeN6·2C12H8N2·2C6H5Cl | 2C40H50FeN6·2C12H8N2 |
| FW | 1043.42 | 2086.83 | 1701.83 |
| a, Å | 11.8059(10) | 24.6264(9) | 25.319(2) |
| b, Å | 21.8824(16) | 18.7689(7) | 19.1907(14) |
| c, Å | 21.3200(17) | 23.2011(8) | 18.3944(13) |
| β, deg | 100.143(4) | 106.726(2) | |
| V, Å3 | 5421.8(7) | 10270.1(6) | 8937.6(12) |
| Z | 4 | 4 | 4 |
| space group | P21/c | P21/c | Pca21 |
| Dc, g/cm3 | 1.278 | 1.350 | 1.265 |
| F(000) | 2168 | 4336 | 3616 |
| μ, mm−1 | 0.377 | 0.398 | 0.383 |
| crystal dimens, mm | 0.49 × 0.43 × 0.14 | 0.34 × 0.21 × 0.19 SADABS 0.71073 Å | 0.44 × 0.28 × 0.20 |
| absorption correction | SADABS | ||
| radiation, MoKα, λ̄ | 0.71073 Å | ||
| T, K | 293(2) | 100(2) | 100(2) |
| total data collected | 59973 | 130581 | 181135 |
| unique data | 14107 (Rint = 0.030) | 23997 (Rint = 0.032) | 24415 (Rint = 0.046) |
| unique obsd data [I > 2 σ(I)] | 8398 | 20261 | 21117 |
| refinement method | on F2 (SHELXL) | ||
| final R indices [I > 2σ(I)] | R1 = 0.0428, wR2 = 0.1101 | R1 = 0.0678, wR2 = 0.1521 | R1 = 0.0499, wR2 = 0.1228 |
| final R indices [for all data] | R1 = 0.0765, wR2 = 0.1195 | R1 = 0.0806, wR2 = 0.1587 | R1 = 0.0605, wR2 = 0.1292 |