Table 3.
First-shell EXAFS least-squares fitting results for bisFe(IV) MauG
| First-shell optimization
|
Final fit
|
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Na | R (Å)b | σ2 (Å2)c | E0 | Fd | Na | R (Å)b | σ2 (Å2)c | E0 | Fd | |
| Fit 1 | 5e | 2.00 | 370 | 8.6 | 0.72 | 0.5 | 1.69 | 268 | 7.64 | 0.55 |
| – | – | – | 0.5 | 1.86 | 116 | |||||
| Fit 2 | 4.5 | 2.00 | 338 | 9.1 | 0.63 | 5 | 2.00 | 307 | ||
| – | – | – | 8 | 2.89 | 287 | |||||
| Fit 3 | 0.5 | 1.70 | 760 | 8.2 | 0.57 | 8 | 3.04 | /287f | ||
| 5 | 1.99 | 370 | 8 | 3.15 | /287f | |||||
| Fit 4 | 0.5 | 1.70 | 1,340 | 8.8 | 0.56 | 4 | 3.41 | 323 | ||
| 4.5 | 1.99 | 320 | 8 | 4.10 | 377 | |||||
| Fit 5 | 0.5 | 1.69 | 268 | 7.64 | 0.55 | 16 | 4.33 | /377f | ||
| 0.5 | 1.86 | 116 | ||||||||
| 5 | 2.00 | 307 | ||||||||
a
Coordination number
b
The estimated standard deviations for the distances are on the order of ± 0.02 Å
c
The σ2 values are multiplied by 105
d
Error (F) is given by Σ[(χobsd − χcalcd)2k6]/Σ[(χobsd)2k6]
e
Higher coordination numbers resulted in significantly worse fits
f
The slash before a parameter indicates that it is linked to the same parameter as its parent single-scattering path