Table 2.
Comparison of Selected Bond Distances (Å) and Angles (deg) for Imine-Ligated [FeIII(S2Me2N3(Pr,Pr))]+ (2),63 Its Singly Oxygenated Derivative [FeIII(η2-SMe2O)(SMe2N3(Pr,Pr)]+ (5), and Carboxamide-Ligated [FeIIIS2Me2NMeN2amide(Pr,Pr)]− (8)
| 2 | 5 | 8 | |
|---|---|---|---|
| Fe–S(1) | 2.133(2) | 2.142(2) | 2.231(1) |
| Fe–S(2) | 2.161(2) | 2.148(2) | 2.210(1) |
| Fe–N(1) | 1.967(4) | 1.976(4) | 1.934(3) |
| Fe–N(2) | 2.049(4) | 2.044(5) | 2.212(3) |
| Fe–N(3) | 1.954(4) | 1.954(4) | 1.924(3) |
| Fe–O(1) | N/A | 2.115(4) | N/A |
| S(1)–O(1) | N/A | 1.447(6) | N/A |
| N(1)–Fe–N(3) | 178.1(2) | 178.0(2) | 177.8(1) |
| S(1)–Fe–S(2) | 121.0(1) | 112.62(8) | 144.40(5 |
| S(1)–Fe–N(2) | 132.3(1) | 134.1(1) | 107.14(9 |
| S(2)–Fe–N(2) | 106.5(1) | 113.2(2) | 108.43(9 |
| S(1)–Fe–N(1) | 86.7(1) | 86.1(1) | 85.37(9) |
| S(2)–Fe–N(1) | 95.2(1) | 91.9(1) | 93.8(1) |
| S(1)–Fe–O(1) | N/A | 39.7(2) | N/Aa |
| O(1)–Fe–S(2) | N/A | 152.3(2) | N/Aa |
| O(1)–Fe–N(1) | N/A | 87.6(2) | N/Aa |
| O(1)–Fe–N(2) | N/A | 94.3(2) | N/Aa |
| O(1)–Fe–N(3) | N/A | 94.4(2) | N/Aa |
| τ | 0.76 | N/A | 0.56 |
a
In this structure, the only oxygens are associated with the carboxamide, and are not coordinated to the metal.