Table 1.
Selected bond distances (Å) and angles (°) for [MnIIIMnIV(μ-O)2(N4py)2](OTf)2.8(PF6)0.2 (3a), [MnIIIMnIV(μ-O)2(N4py)2](PF6)3 (3b), averaged bond distances and angles for 3b, and from EXAFS data analysis of 3.
| 3a a | 3b b | EXAFS | |
|---|---|---|---|
| Mn(1)···Mn(2) | 2.6483(8) | 2.648(2) | 2.63 |
| Mn(1)–O(1) | 1.815(3) | 1.787(5) | |
| Mn(1)–O(2) | 1.812(3) | 1.767(6) | 1.79 |
| Mn(2)–O(1) | 1.815(3) | 1.835(6) | |
| Mn(2)–O(2) | 1.812(3) | 1.834(5) | |
| Mn(1)–N(1) | 2.116(4) | 2.012(6) | |
| Mn(1)–N(2) | 2.096(4) | 2.094(7) | |
| Mn(1)–N(3) | 2.055(4) | 2.055(5) | |
| Mn(1)–N(4) | 2.143(4) | 2.045(7) | 2.00 |
| Mn(2)–N(6) | 2.143(4) | 2.274(8) | 2.17 |
| Mn(2)–N(7) | 2.055(4) | 2.091(5) | |
| Mn(2)–N(8) | 2.096(4) | 2.129(6) | |
| Mn(2)–N(9) | 2.116(4) | 2.236(8) | |
| O(1)–Mn(1)–O(2) | 86.2(1) | 87.4(2) | |
| O(1)–Mn(2)–O(2) | 86.2(1) | 84.0(2) | |
| Mn(1)–O(1)–Mn(2) | 93.8(1) | 93.9(2) | |
| Mn(1)–O(2)–Mn(2) | 93.8(1) | 94.6(2) | |
| N(1)–Mn(1)–N(4) | 155.7(2) | 159.3(2) | |
| N(6)–Mn(2)–N(9) | 155.7(2) | 149.6(2) |
a
Average Mn-ligand distances for 3a are as follows: Mn-O = 1.813 Å; Mn-N = 2.102 Å.
b
Average Mn-ligand distances for 3a are as follows: Mn-O = 1.806 Å; Mn-N = 2.117 Å.