Experiments were carried out at 100 K with Cu Kα radiation using a Rigaku Synergy-i diffractometer. H atoms were treated by a mixture of independent and constrained refinement.
| [(ACT)2H][Cl] | [(ACT)2H][Br] | [(ACT)2H][I3] | |
|---|---|---|---|
| Crystal data | |||
| Chemical formula | C8H10NO+·Cl−·C8H9NO | C8H10NO+·Br−·C8H9NO | C8H10NO+·I3−·C8H9NO |
| M r | 306.78 | 351.24 | 652.03 |
| Crystal system, space group | Monoclinic, P21/n | Triclinic, P
|
Triclinic, P
|
| a, b, c (Å) | 7.7936 (1), 18.3639 (2), 16.3922 (1) | 7.8794 (2), 9.7748 (3), 16.2720 (4) | 7.3766 (2), 8.8131 (3), 9.3226 (2) |
| α, β, γ (°) | 90, 102.245 (1), 90 | 104.385 (3), 98.342 (2), 96.386 (2) | 113.612 (2), 103.144 (2), 104.263 (3) |
| V (Å3) | 2292.69 (4) | 1186.86 (6) | 500.61 (3) |
| Z | 6 | 3 | 1 |
| μ (mm−1) | 2.26 | 3.59 | 36.86 |
| Crystal size (mm) | 0.20 × 0.15 × 0.12 | 0.18 × 0.04 × 0.04 | 0.32 × 0.08 × 0.05 |
| Data collection | |||
| Absorption correction | Multi-scan (CrysAlis PRO; Rigaku OD, 2023 ▸) | Analytical [CrysAlis PRO (Rigaku OD, 2023 ▸), based on expressions derived by Clark & Reid (1995 ▸)] | Gaussian (CrysAlis PRO; Rigaku OD, 2023 ▸) |
| Tmin, Tmax | 0.725, 1.000 | 0.668, 0.890 | 0.034, 0.480 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 23203, 4444, 4113 | 8381, 8381, 7175 | 7238, 1900, 1846 |
| R int | 0.033 | Not applicable | 0.054 |
| (sin θ/λ)max (Å−1) | 0.615 | 0.615 | 0.615 |
| Refinement | |||
| R[F2 > 2σ(F2)], wR(F2), S | 0.031, 0.088, 1.04 | 0.054, 0.164, 1.11 | 0.038, 0.107, 1.10 |
| No. of reflections | 4444 | 8381 | 1900 |
| No. of parameters | 309 | 310 | 115 |
| No. of restraints | 2 | 5 | 2 |
| Δρmax, Δρmin (e Å−3) | 0.26, −0.30 | 0.73, −0.90 | 1.24, −1.79 |