Table 1. Experimental details.
Experiments were carried out at 200 K with Mo Kα radiation using a Nonius KappaCCD diffractometer. H atoms were treated by a mixture of independent and constrained refinement.
| 1 | 2 | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C6F4I2·2C5H5NS | C11H12N2S2 2+·2Cl− |
| M r | 624.18 | 307.25 |
| Crystal system, space group | Monoclinic, P21/c | Orthorhombic, F2d d |
| a, b, c (Å) | 16.288 (8), 5.790 (4), 10.546 (9) | 8.0815 (4), 17.2161 (5), 18.9254 (12) |
| α, β, γ (°) | 90, 104.77 (3), 90 | 90, 90, 90 |
| V (Å3) | 961.7 (12) | 2633.1 (2) |
| Z | 2 | 8 |
| μ (mm−1) | 3.53 | 0.79 |
| Crystal size (mm) | 0.21 × 0.18 × 0.15 | 0.4 × 0.3 × 0.25 |
| Data collection | ||
| Absorption correction | Multi-scan (Blessing, 1995 ▸) | – |
| T min, T max | 0.371, 0.426 | – |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 3983, 2181, 1458 | 4579, 1386, 1177 |
| R int | 0.040 | 0.069 |
| (sin θ/λ)max (Å−1) | 0.649 | 0.650 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.032, 0.069, 0.93 | 0.041, 0.101, 1.10 |
| No. of reflections | 2181 | 1386 |
| No. of parameters | 122 | 84 |
| No. of restraints | 0 | 1 |
| Δρmax, Δρmin (e Å−3) | 0.99, −1.09 | 0.35, −0.30 |
| Absolute structure | – | Flack x determined using 445 quotients [(I +) − (I −)]/[(I +) + (I −)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter | – | −0.01 (11) |
Computer programs: COLLECT (Nonius, 2004 ▸), DIRAX/LSQ (Duisenberg et al., 2003 ▸), EVALCCD (Duisenberg et al., 2003 ▸), SHELXT2018 (Sheldrick, 2015a ▸), SHELXS2013 (Sheldrick, 2008 ▸), SHELXL2014 and SHELXL2016 (Sheldrick, 2015b ▸), ORTEP-3 for Windows (Farrugia, 2012 ▸) and WinGX (Farrugia, 2012 ▸).