TABLE IV.
MXAN two-site fit metrics for [Cu(aq)]2+ in 40% diol frozen glasses.
| 40% 1,3-Propanediol frozen glass | ||||
|---|---|---|---|---|
| Split axial | Square pyramidal | |||
| Ligand | CNa | R (Å) | CNa | R (Å) |
| (H2O)eq | 4 | 1.95 ± 0.01 | 4 | 1.95 ± 0.01 |
| (H2O)ax1 | 1 | 1.93 ± 0.03 | 1 | 2.23 ± 0.08 |
| (H2O)ax2 | 1 | 2.22 ± 0.04 | … | … |
| Second shell H2Ob | 8 | 3.5 ± 0.3c | … | … |
| ∠Oax–Cu–Oeq (deg)d | 93 ± 3.5 | 96 ± 0.4 | ||
| Rsq | 1.75 | 1.74 | ||
| 40% 1,5-Pentanediol frozen glass | ||||
|---|---|---|---|---|
| (H2O)eq | 4 | 1.94 ± 0.01 | 4 | 1.95 ± 0.01 |
| (H2O)ax1 | 1 | 2.14 ± 0.11 | 1 | 2.24 ± 0.06 |
| (H2O)ax2 | 1 | 2.28 ± 0.10 | … | … |
| Second shell H2Ob | 8 | 3.8 ± 0.4c | ||
| ∠Oax–Cu–Oeq (deg)d | 89 ± 8.8 | 97 ± 1.8 | ||
| Rsq | 1.82 | 1.81 | ||
a
Coordination number.
b
Systematic uncertainty in the second-shell water distances is about ±0.1 Å.
c
The second-shell distance variation of eight water molecules.
d
The split axial angles are relative to the shorter axial ligand. Bond angle systematic uncertainty is ±2°.