Table 2.
Selected Bond Distances (Å) and Bond Angles (deg) for 1-acacOMe·MeCN, 2-acacOMe·1.5CH2Cl2, and 2-acacPhmal·MeCN
| 1-acacOMe· MeCN |
2-acacOMe· 1.5CH2Cl2 |
2-acacPhmal· MeCNa |
|
|---|---|---|---|
| Fe–O1 | 2.092(1) | 2.042(1) | 1.982(2) |
| Fe–O2 | 2.083(1) | 2.046(1) | 2.065(2) |
| Fe–N1 | 2.155(1) | 2.151(1) | 2.214(2) |
| Fe–N3 | 2.162(1) | 2.154(1) | 2.105(2) |
| Fe–N5 | 2.194(1) | 2.129(1) | 2.076(2) |
| Fe–N7 | 2.252(1) | ||
| Fe–Oacac (ave) | 2.087 | 2.044 | 2.024 |
| Fe–NTp (ave) | 2.170 | 2.144 | 2.132 |
| O1–Fe–O2 | 86.70(3) | 87.50(4) | 86.34(6) |
| O1–Fe–N1 | 90.18(3) | 92.16(4) | 97.02(7) |
| O1–Fe–N3 | 177.00(3) | 159.16(4) | 147.45(7) |
| O1–Fe–N5 | 94.25(3) | 108.31(4) | 120.57(7) |
| O2–Fe–N1 | 176.86(4) | 157.09(4) | 170.87(7) |
| O2–Fe–N3 | 96.17(3) | 88.54(4) | 90.05(7) |
| O2–Fe–N5 | 92.16(4) | 109.58(4) | 95.66(7) |
| N1–Fe–N3 | 86.95(4) | 83.68(4) | 82.54(7) |
| N1–Fe–N5 | 88.45(4) | 92.28(4) | 89.95(7) |
| N3–Fe–N5 | 84.78(4) | 92.29(4) | 91.98(7) |
| τ-valueb | 0.03 | 0.39 |
a
The unit cell of 2-acacPhmal·MeCN contains two symmetrically independent complexes with nearly identical geometries. Only parameters of the first complex are shown.
b
For a definition of the τ-value, see reference 24. A five-coordinate complex with ideal squarepyramidal geometry would have a τ-value of 0.0, while those with ideal trigonal bipyramidal geometry would have a value of 1.0.