Table 2.
Results from curve fitting FF k3χ of 4
| FF1r′ = 0.8–2.0 Å | FF12r′ = 0.8–3.0 Å | |
|---|---|---|
| Sh. 1–3 σ2/Å2 | 0.0043 (25)* | 0.0050 (18) |
| shell 1: r/Å | 1 N: 1.86 (4) | 1 C: 1.88 (5) |
| shell 2: r/Å | 4 N: 2.035 (13) | 4 N: 2.026 (13) |
| shell 3: r/Å | 1 S: 2.103 (21) | 1 S: 2.109 (19) |
| Sh. 4–6 σ2/Å2 | 0.005 (3) | |
| shell 4: r/Å | 7(3) C: 2.90 (3) | |
| shell 5: r/Å | 3(2) C: 3.43 (6) | |
| shell 6: r/Å | 1 N†: 3.05 (4) | |
| ɛ2 | 0.56 | 1.21 |
| BVS‡ | 4.36 | 4.35 |
*
Uncertainty estimates of last-reported digit, shown in parentheses, are determined by plotting the increase in ɛ2 (Δɛ2) vs. small changes (Δp) in the parameter in question while refining other parameters; the uncertainty is defined as the largest |Δp| giving Δɛ2 = 1.
†
The N(CN) shell includes single (Fe-N-Fe), double (Fe-C-N-Fe), and triple (Fe-C-N-C-Fe) scattering pathways and is calculated assuming rCN = 1.15 Å and ∠Fe-C-N = 180°.
‡
Bond valence sum calculated (32) from the refined r for shells 1–3.