Crystal data and structure refinement for complex 1a,b.
| Crystal number | 1 |
| Formula | C56H73Fe10N15O49a |
| M/mol−1 | 2298.79a |
| T/K | 153 |
| λ(Mo-Kα)/Å | 0.71073 |
| Crystal system | Triclinic |
| Space group | P1̄ |
| a/Å | 14.532(3) |
| b/Å | 14.632(3) |
| c/Å | 24.938(5) |
| α/° | 75.49(3) |
| β/° | 77.55(3) |
| γ/° | 68.01(3) |
| V/Å3 | 4716.4(16) |
| Z | 2 |
| ρ (calculated) mg m−3 | 1.637 |
| μ, mm−1 | 1.592 |
| F(000) | 2352 |
| θ range/° | 2.07 to 31.47 |
| GOF on F2 | 1.070 |
| Final R1b, wR2c [I > 2σ] | 0.0844, 0.2434 |
| R 1, wR2 (all data) | 0.1137, 0.2731 |
| Δρmax,min/e Å−3 | 1.939, −1.351 |
a
Molecular formula and molecular weight include two –OH0.5−1.5 groups hydrogen atoms not located in the crystal structure.
b
R 1 = ∑||F0| − |FC||/∑|F0|.
c
wR2 = ∑[w(F02 − FC2)2]/∑[w(F02)2]1/2.