| Crystal data |
| Chemical formula |
C18H15S+·I3−
|
C18H15S+·ClO4−
|
C18H15S+·PF6−
|
|
M
r
|
644.06 |
362.81 |
408.33 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21
|
Monoclinic, P21/n
|
| Temperature (K) |
299 |
100 |
100 |
|
a, b, c (Å) |
12.8971 (1), 11.9414 (1), 13.0718 (1) |
9.1289 (2), 19.1565 (4), 9.3314 (2) |
8.4524 (2), 18.1483 (5), 11.4344 (3) |
| β (°) |
92.374 (1) |
90.611 (2) |
98.251 (2) |
|
V (Å3) |
2011.45 (3) |
1631.76 (6) |
1735.84 (8) |
|
Z
|
4 |
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
Cu Kα |
| μ (mm−1) |
37.53 |
3.45 |
3.10 |
| Crystal size (mm) |
0.14 × 0.10 × 0.10 |
0.18 × 0.17 × 0.13 |
0.27 × 0.18 × 0.09 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2023 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2023 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2023 ▸) |
|
Tmin, Tmax
|
0.526, 1.000 |
0.687, 1.000 |
0.225, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
20556, 3681, 3113 |
14869, 5850, 5589 |
8136, 3235, 2782 |
|
R
int
|
0.046 |
0.035 |
0.038 |
| (sin θ/λ)max (Å−1) |
0.603 |
0.608 |
0.609 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.031, 0.077, 1.06 |
0.049, 0.138, 1.07 |
0.057, 0.158, 1.11 |
| No. of reflections |
3681 |
5850 |
3235 |
| No. of parameters |
215 |
463 |
250 |
| No. of restraints |
0 |
1 |
0 |
| H-atom treatment |
Only H-atom displacement parameters refined |
Only H-atom displacement parameters refined |
Only H-atom displacement parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.87, −0.90 |
0.59, −0.29 |
1.03, −0.76 |
| Absolute structure |
– |
Flack x determined using 2436 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
– |
0.005 (16) |
– |
