Table 2. Experimental details.
| Crystal data | |
| Chemical formula | [Fe(C5H5)2(C17H16N4O)] |
| M r | 534.22 |
| Crystal system, space group | Orthorhombic, P n a21 |
| Temperature (K) | 130 |
| a, b, c (Å) | 27.0967 (19), 5.9846 (4), 27.448 (2) |
| V (Å3) | 4451.1 (6) |
| Z | 8 |
| Radiation type | Mo Kα |
| μ (mm−1) | 1.33 |
| Crystal size (mm) | 0.52 × 0.20 × 0.05 |
| Data collection | |
| Diffractometer | Xcalibur, Atlas, Gemini |
| Absorption correction | Analytical (CrysAlis RED; Agilent, 2013 ▸) |
| T min, T max | 0.678, 0.925 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 16624, 8379, 6445 |
| R int | 0.060 |
| (sin θ/λ)max (Å−1) | 0.695 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.053, 0.123, 1.04 |
| No. of reflections | 8379 |
| No. of parameters | 602 |
| No. of restraints | 1 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.59, −1.18 |
| Absolute structure | Refined as an inversion twin |
| Absolute structure parameter | 0.55 (3) |