Table 2. Selected Bond Lengths (Å) and Angles (deg) for 4, 6, 9, 10, and 11.
|
4 |
6 |
9 |
10 |
11 |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| XRD | DFT | XRD | DFT | XRD | DFT | XRD | DFT | XRD | DFT | |
| Ru1–N1 | 2.034(3) | 2.076 | 2.038(3) | 2.076 | 2.0357(16) | 2.079 | 2.047(2) | 2.079 | 2.0394(16) | 2.078 |
| Ru1–N2 | 2.053(3) | 2.089 | 2.059(3) | 2.088 | 2.0523(17) | 2.090 | 2.051(2) | 2.089 | 2.0573(16) | 2.089 |
| Ru1–N3 | 2.062(3) | 2.093 | 2.048(3) | 2.094 | 2.0490(17) | 2.090 | 2.054(2) | 2.090 | 2.0458(17) | 2.090 |
| Ru1–N4 | 2.032(3) | 2.066 | 2.033(3) | 2.065 | 2.0394(16) | 2.067 | 2.033(2) | 2.067 | 2.0325(17) | 2.068 |
| Ru1–O1 | 2.072(3) | 2.085 | 2.051(2) | 2.084 | 2.0526(14) | 2.084 | 2.0548(18) | 2.085 | 2.0643(13) | 2.087 |
| Ru1–O2 | 2.059(3) | 2.099 | 2.059(2) | 2.099 | 2.0594(13) | 2.097 | 2.0636(18) | 2.098 | 2.0649(14) | 2.099 |
| N1–Ru1–N2 | 80.17(12) | 79.9 | 80.11(11) | 79.9 | 80.72(6) | 79.8 | 80.23(9) | 79.8 | 80.20(7) | 79.8 |
| N1–Ru1–N3 | 98.07(12) | 97.9 | 97.44(10) | 98.2 | 94.82(7) | 97.7 | 99.86(8) | 97.8 | 96.27(7) | 97.8 |
| N1–Ru1–O1 | 172.66(11) | 173.6 | 174.23(10) | 173.8 | 173.43(6) | 173.8 | 173.69(7) | 173.8 | 174.17(6) | 173.8 |
| N1–Ru1–O2 | 85.56(11) | 89.9 | 92.08(9) | 89.9 | 85.07(6) | 89.7 | 90.76(8) | 89.6 | 88.98(6) | 89.6 |
| N2–Ru1–N3 | 175.88(12) | 175.9 | 176.11(11) | 176.1 | 173.83(7) | 175.9 | 178.34(7) | 176.0 | 176.23(6) | 176.1 |
| N2–Ru1–O1 | 92.93(11) | 93.7 | 94.96(10) | 94.0 | 93.57(6) | 94.0 | 94.04(9) | 94.0 | 93.98(6) | 94.0 |
| N2–Ru1–O2 | 88.82(11) | 88.8 | 89.39(10) | 88.7 | 89.21(6) | 88.5 | 87.11(8) | 88.5 | 87.82(6) | 88.5 |
| N3–Ru1–O1 | 88.98(11) | 88.6 | 87.32(9) | 87.9 | 91.11(6) | 88.5 | 85.79(8) | 88.4 | 89.54(6) | 88.4 |
| N3–Ru1–O2 | 94.77(11) | 94.7 | 93.73(10) | 94.7 | 94.69(6) | 94.7 | 94.55(8) | 94.7 | 93.47(7) | 94.6 |
| N4–Ru1–N1 | 91.01(12) | 92.0 | 93.51(10) | 92.4 | 94.90(6) | 91.6 | 90.24(8) | 91.8 | 94.24(6) | 91.9 |
| N4–Ru1–N2 | 96.05(12) | 96.6 | 96.60(10) | 96.7 | 95.53(7) | 96.9 | 97.74(8) | 96.9 | 98.47(7) | 97.0 |
| N4–Ru1–N3 | 80.22(12) | 80.0 | 80.48(11) | 80.0 | 80.52(7) | 80.0 | 80.61(8) | 79.9 | 80.39(7) | 79.9 |
| N4–Ru1–O1 | 92.24(12) | 88.8 | 84.02(9) | 88.4 | 88.85(6) | 88.7 | 87.91(8) | 88.6 | 86.28(6) | 88.5 |
| N4–Ru1–O2 | 173.49(11) | 174.5 | 172.42(10) | 174.4 | 175.19(6) | 174.6 | 175.15(7) | 174.6 | 173.33(6) | 174.5 |
| O1–Ru1–O2 | 91.82(11) | 89.9 | 90.87(9) | 89.9 | 91.64(5) | 90.6 | 91.58(8) | 90.6 | 91.11(6) | 90.6 |