Simulation values that best fit the experimental EPR spectra
| x1-a | y1-a | z1-a | |
|---|---|---|---|
| CbI(II)* | |||
| g1-b | 2.047 | 2.047 | 2.379 |
| A(N)11-c | 5 | 5 | 167 |
| A(N)21-c | 23 | 23 | 10 |
| A(N)31-c | 4 | 4 | 12 |
| A(Co)1-c | 19 | 19 | 0.1 |
| W1-d | 6 | 6 | 50 |
| CbI(II)** | |||
| g1-b | 2.043 | 2.043 | 2.354 |
| A(N)1-c | 0.1 | 0.1 | 169 |
| A(Co)1-c | 10 | 10 | 0.1 |
| W1-d | 39 | 39 | 41 |
↵1-a Direction axes with z normal to and x, y in the corrin plane.
↵1-b The g factor; measured relative to g = 2.0023 of the free electron; indicates the orbital that contains the unpaired electron and, thus, the molecular structure.
↵1-c Hyperfine coupling value for nucleus in parentheses; units of cm−1 × 104; measures the magnitude of the splitting of the g factor and indicates the extent of interaction of the unpaired electron with the indicated nucleus.
↵1-d Line width.