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. 2024 Jun 21;80(Pt 7):759–762. doi: 10.1107/S2056989024005693

Table 1. Experimental details.

Crystal data
Chemical formula 2C8H9NS·C6F4I2
M r 704.30
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 11.184 (2), 5.2951 (6), 20.544 (3)
β (°) 96.137 (6)
V3) 1209.7 (3)
Z 2
Radiation type Mo Kα
μ (mm−1) 2.82
Crystal size (mm) 0.25 × 0.23 × 0.07
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
Tmin, Tmax 0.468, 0.567
No. of measured, independent and observed [I > 2σ(I)] reflections 91740, 5719, 5342
R int 0.036
(sin θ/λ)max−1) 0.827
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.019, 0.047, 1.12
No. of reflections 5719
No. of parameters 181
H-atom treatment All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.91, −0.73

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a), SHELXL (Sheldrick, 2015b) and OLEX2 (Dolomanov et al., 2009).