Table 1. Experimental details.
Experiments were carried out with Mo Kα radiation.
| 3 | 5 | 8 | |
|---|---|---|---|
| Crystal data | |||
| Chemical formula | [Fe(C5H2Br3)2] | [Fe(C5HBr4)2] | [FeHgBr(C5Br4)(C5Br5)] |
| M r | 656.69 | 817.25 | 1175.64 |
| Crystal system, space group | Triclinic, P
|
Triclinic, P
|
Monoclinic, P21/n |
| Temperature (K) | 153 | 103 | 295 |
| a, b, c (Å) | 7.0903 (3), 7.4318 (5), 13.8071 (5) | 6.9395 (2), 7.0548 (2), 8.9271 (3) | 8.9784 (3), 14.0971 (4), 15.8485 (4) |
| α, β, γ (°) | 88.745 (4), 84.993 (3), 77.728 (4) | 67.577 (1), 76.160 (1), 86.461 (1) | 90, 90.689 (1), 90 |
| V (Å3) | 708.21 (6) | 392.06 (2) | 2005.79 (10) |
| Z | 2 | 1 | 4 |
| μ (mm−1) | 17.86 | 21.33 | 28.28 |
| Crystal size (mm) | 0.49 × 0.15 × 0.05 | 0.03 × 0.01 × 0.01 | 0.06 × 0.02 × 0.02 |
| Data collection | |||
| Diffractometer | Agilent XCalibur 2 | Bruker D8 Venture | Bruker D8 Venture |
| Absorption correction | Multi-scan (CrysAlis PRO; Agilent, 2014 ▸) | Multi-scan (TWINABS; Bruker, 2012 ▸) | Multi-scan (SADABS; Krause et al., 2015 ▸) |
| T min, T max | 0.434, 1.000 | 0.180, 0.344 | 0.193, 0.332 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 9297, 3234, 2496 | 3772, 3772, 3107 | 33353, 4098, 3154 |
| R int | 0.041 | – | 0.050 |
| (sin θ/λ)max (Å−1) | 0.649 | 0.832 | 0.625 |
| Refinement | |||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.043, 0.090, 1.09 | 0.037, 0.076, 1.06 | 0.036, 0.092, 1.06 |
| No. of reflections | 3234 | 3772 | 4098 |
| No. of parameters | 162 | 89 | 199 |
| No. of restraints | 2 | 0 | 0 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained | – |
| Δρmax, Δρmin (e Å−3) | 2.31, −0.97 | 1.32, −1.31 | 1.63, −1.24 |