Table 1.
Summary of the crystallographic data.
| 1•Et3NHOTf | 2•MeOH | |
|---|---|---|
| Formula | [C37H55FeN4O12S4F9] | [C29H37Cl2FeN3OS] |
| Formula weight | 1102.94 | 602.43 |
| T (K) | 110 | 110 |
| Color | Red-purple | Dark blue |
| Class | monoclinic | monoclinic |
| Space group | P21/n | P21/c |
| a (Å) | 13.73725(19) | 9.86440(19) |
| b (Å) | 16.1292(2) | 16.3351(2) |
| c (Å) | 22.9656(3) | 18.2562(2) |
| β (°) | 95.0312(13) | 94.1396(15) |
| V (Å3) | 5068.90(12) | 2934.07(7) |
| Z | 4 | 4 |
| ρ (g cm−3) | 1.445 | 1.364 |
| μ (mm−1) | 0.553 | 0.794 |
| θ (°) | 25 | 26.25 |
| No. reflections collected | 36550 | 24149 |
| No. unique reflections | 8932 | 5932 |
| R int | 0.0459 | 0.0274 |
| No. variable parameters | 821 | 358 |
| R [ I > 2 (I)] 1 | 0.0450 | 0.0422 |
| wR [ I > 2 (I)] 2 | 0.1222 | 0.1078 |
| R1 [all data] | 0.0642 | 0.0467 |
| wR2 [all data] | 0.1292 | 0.1103 |
| Goodness-of-fit (GOF) on F2 | 1.041 | 1.084 |
| Largest difference in hole and | −0.58 and 0.65 | −0.83 and 1.03 |
| peak (eA−3) |