Atoms | RuCl2(Azpy)2 | ||||||||
α-Cl | β-Cl | γ-Cl | δ-Cl | ε-Cl | |||||
Theory | Experiment | Theory | Experiment | Theory | Experiment | Theory | Experiment | Theory | |
N1=N2 | 1.32 | 1.28 | 1.32 1.32 | 1.29 1.3 | 1.32 | 1.31 | 1.31 | 1.28 | 1.32 |
Ru-N2 | 2.03 | 1.98 | 2.02 2.05 | 1.96 2.0 | 2.03 | 1.99 | 2.06 | 2.02 | 2.05 |
Ru-Npy | 2.06 | 2.05 | 2.05 2.07 | 2.02 2.06 | 2.10 | 2.11 | 2.10 | 2.06 | 2.06 |
Ru-Cl1 | 2.48 | 2.40 | 2.48 | 2.40 | 2.48 | 2.38 | 2.51 | 2.38 | 2.49 |
Ru-Cl2 | 2.48 | 2.40 | 2.48 | 2.41 | 2.48 | 2.38 | 2.49 | 2.38 | 2.49 |
Cl1-Ru-Cl2 | 90.60 | 89.50 | 90.18 | 91.10 | 170.71 | 170.50 | 180.00 | 180.00 | 94.10 |
Npy-Ru-Npy | 178.37 | 174.50 | 99.21 | 101.90 | 102.86 | 103.80 | 167.53 | 180.00 | 93.58 |
N2-Ru-N2 | 101.49 | 93.50 | 104.58 | 103.00 | 104.99 | 104.10 | 178.58 | 180.00 | 169.48 |