Selected interatomic distances (Å) and angles (°) in 3 and comparison to the calculated structurea.
| Expt. | Calc. | |
|---|---|---|
| Co1–O1 | 1.704(4) | 1.72 |
| Co1–N24 | 1.913(4) | 1.89 |
| Co1–N14 | 1.950(4) | 1.91 |
| Co2–O1 | 1.699(4) | 1.72 |
| Co2–N11 | 1.919(4) | 1.89 |
| Co2–N21 | 1.949(4) | 1.91 |
| Co1–O1–Co2 | 166.9(3) | 165.5 |
| O1–Co1–N24 | 136.7(2) | 134.5 |
| O1–Co1–N14 | 124.2(2) | 123.8 |
| N24–Co1–N14 | 98.7(2) | 101.7 |
| O1–Co2–N11 | 135.2(2) | 135.5 |
| O1–Co2–N21 | 125.3(2) | 122.9 |
| N11–Co2–N21 | 99.4(2) | 101.6 |
| N24–N14–N21–N11 | 85.8 | 82.3 |
a
The optimized geometry of the S = 0 ground state (from antiferromagnetic coupling of cobalt site spins) using the BP86/B1 (B1 = TZVP basis set on Co, O, and N; def2-SVP on the rest of the atoms) level of theory. See the ESI for computational details.