| Crystal data |
| Chemical formula |
C27H46N3O4SSi+·CF3O3S−
|
C15H21IN3O2S+·I−
|
|
M
r
|
685.89 |
561.21 |
| Crystal system, space group |
Monoclinic, P21
|
Orthorhombic, P212121
|
| Temperature (K) |
150 |
150 |
|
a, b, c (Å) |
8.5784 (3), 14.4797 (5), 13.6961 (5) |
6.6117 (2), 10.1482 (2), 28.1444 (9) |
| α, β, γ (°) |
90, 96.052 (4), 90 |
90, 90, 90 |
|
V (Å3) |
1691.75 (10) |
1888.40 (9) |
|
Z
|
2 |
4 |
| Radiation type |
Cu Kα |
Mo Kα |
| μ (mm−1) |
2.32 |
3.45 |
| Crystal size (mm) |
0.33 × 0.06 × 0.04 |
0.41 × 0.20 × 0.20 |
| |
| Data collection |
| Diffractometer |
Agilent SuperNova, Dual, Cu at zero, Atlas |
Nonius KappaCCD |
| Absorption correction |
Gaussian (CrysAlis PRO; Agilent,2014 ▸) |
Empirical (using intensity measurements) (DENZO/SCALEPACK; Otwinowski & Minor, 1997 ▸) |
|
T
min, T
max
|
0.943, 0.988 |
0.339, 0.545 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
10136, 5593, 5350 |
4087, 4087, 3858 |
|
R
int
|
0.027 |
0.030 |
| (sin θ/λ)max (Å−1) |
0.623 |
0.648 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.037, 0.097, 1.02 |
0.031, 0.072, 1.04 |
| No. of reflections |
5593 |
4087 |
| No. of parameters |
408 |
207 |
| No. of restraints |
1 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.63, −0.48 |
0.77, −0.79 |
| Absolute structure |
Refined as an inversion twin |
Flack x determined using 1475 quotients [(I
+)−(I[(I
+)−(I
-)]/[(I
+)+(I
−)] −)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.39 (2) |
−0.002 (19) |
