Table S1.
Summary of best-fit simulation analysis of raw Fe and Zn CPSF30 EXAFS data
| Nearest-neighbor ligand environment* | Long-range ligand environment* | ||||||||
| Metal | Atom† | R,‡ Å | CN§ | s2¶ | Atom† | R,‡ Å | CN§ | s2¶ | F′# |
| Fe | O/N | 2.03 | 1.0 | 2.66 | Fe | 2.67 | 0.5 | 2.51 | 1.33 |
| S | 2.26 | 2.5 | 4.67 | C | 3.17 | 0.5 | 4.42 | ||
| C | 3.44 | 1.5 | 5.30 | ||||||
| C | 3.95 | 4.0 | 4.61 | ||||||
| Zn | O/N | 2.10 | 1.0 | 4.25 | C | 3.07 | 3.0 | 2.88 | 0.31 |
| S | 2.31 | 2.5 | 4.71 | C | 3.26 | 3.5 | 1.05 | ||
| C | 3.42 | 3.0 | 1.73 | ||||||
| C | 4.03 | 2.0 | 5.03 | ||||||
Data were fit over a k range of 1–14 Å−1.
*
Independent metal–ligand scattering environment.
†
Scattering atoms: N (nitrogen), oxygen (O), sulfur (S), and carbon (C).
‡
Average metal–ligand bond length from 9 (Fe) and 10 (Zn) scans per sample.
§
Average metal–ligand coordination number from 9 (Fe) and 10 (Zn) scans per sample.
¶
Average Debye–Waller factor in Å2 x 103 from 9 (Fe) and 10 (Zn) scans per sample.
#
Number of degrees of freedom weighted mean square deviation between data and fit.