Table 2.
sample | nearest-neighbor ligand environmentb |
nearest-neighbor ligand environmentb |
F′g | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
atomc | R (Å)d | CNe | σ2f | atomc | R (Å)d | CNe | σ2f | atomc | R (Å)d | CNe | σ2f | ||
reduced | O/N | 2.02 | 1 | 0.8 | O/N | 2.15 | 3 | 1.1 | C | 4.01 | 0.25 | 4.1 | 0.24 |
Cu | 2.64 | 0.75 | 4.3 | ||||||||||
as-isolated | O/N | 1.97 | 3 | 4.6 | Cu | 2.53 | 0.25 | 5.0 | C | 2.99 | 0.75 | 3.4 | 0.21 |
C | 3.30 | 1 | 5.9 | ||||||||||
C | 3.90 | 2 | 4.9 | ||||||||||
Cu-reconstituted | O/N | 1.97 | 3 | 4.3 | Cu | 2.52 | 0.25 | 6.0 | C | 2.97 | 0.75 | 5.5 | 0.20 |
C | 3.30 | 1 | 3.6 | ||||||||||
C | 3.89 | 2 | 5.4 | ||||||||||
oxidized | O/N | 1.96 | 3 | 5.1 | Cu | 2.53 | 0.25 | 3.7 | C | 2.85 | 0.75 | 5.6 | 0.25 |
C | 3.29 | 1 | 5.4 | ||||||||||
C | 3.86 | 2 | 5.0 |
Data were fit over a k range of 1–12.85 Å−1.
Independent metal–ligand scattering environment.
Scattering atoms: O (oxygen), N (nitrogen), and C (carbon), and Cu (copper).
Average metal–ligand bond length from three independent samples.
Average metal–ligand coordination number from three independent samples.
Average Debye–Waller factor in Å2 × 103 from three independent samples.
Number of degrees of freedom weighted mean-square deviation between data and fit.