| Crystal data |
| Chemical formula |
4C6F4I2·3C7H5NS2
|
C6F4I2·C7H5NS2
|
4C6F4I2·2C7H5NS2
|
C6F4I2·2C7H5NS2
|
|
M
r
|
2109.16 |
569.10 |
1941.92 |
736.34 |
| Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
Monoclinic, P21
|
Monoclinic, P21/n
|
|
a, b, c (Å) |
7.9410 (8), 14.8483 (15), 24.641 (3) |
7.2175 (4), 8.2675 (5), 14.4498 (9) |
4.5581 (3), 34.358 (2), 15.6075 (10) |
5.5057 (2), 15.6087 (7), 13.5194 (6) |
| α, β, γ (°) |
79.264 (4), 87.104 (4), 82.784 (4) |
97.936 (2), 91.297 (2), 109.178 (2) |
90, 94.707 (2), 90 |
90, 94.259 (2), 90 |
|
V (Å3) |
2830.9 (5) |
804.44 (8) |
2436.0 (3) |
1158.61 (8) |
|
Z
|
2 |
2 |
2 |
2 |
| μ (mm−1) |
4.69 |
4.20 |
5.36 |
3.12 |
| Crystal size (mm) |
0.30 × 0.13 × 0.04 |
0.33 × 0.27 × 0.06 |
0.18 × 0.12 × 0.04 |
0.17 × 0.09 × 0.04 |
| |
| Data collection |
|
T
min, T
max
|
0.570, 0.746 |
0.496, 0.746 |
0.568, 0.746 |
0.559, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
78566, 12466, 11325 |
27899, 4701, 4391 |
56285, 12660, 11766 |
22270, 3402, 2811 |
|
R
int
|
0.067 |
0.036 |
0.050 |
0.049 |
| (sin θ/λ)max (Å−1) |
0.642 |
0.706 |
0.678 |
0.706 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.067, 0.220, 1.06 |
0.018, 0.044, 1.09 |
0.026, 0.046, 1.09 |
0.027, 0.057, 1.15 |
| No. of reflections |
12466 |
4701 |
12660 |
3402 |
| No. of parameters |
704 |
203 |
622 |
149 |
| No. of restraints |
66 |
0 |
2 |
0 |
| Δρmax, Δρmin (e Å−3) |
2.61, −1.48 |
1.08, −1.11 |
1.01, −0.71 |
0.90, −0.79 |
| Absolute structure |
– |
– |
Refined as an inversion twin |
– |
| Absolute structure parameter |
– |
– |
0.454 (15) |
– |