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. 2023 Jul 7;79(Pt 8):698–701. doi: 10.1107/S2056989023005741

Table 2. Experimental details.

Crystal data
Chemical formula C16H19N2O+·CF3O3S
M r 404.40
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 13.0645 (11), 11.0190 (9), 13.4050 (11)
β (°) 107.826 (3)
V3) 1837.1 (3)
Z 4
Radiation type Cu Kα
μ (mm−1) 2.08
Crystal size (mm) 0.19 × 0.14 × 0.11
 
Data collection
Diffractometer Bruker D8 Venture Photon 2
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.779, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 29494, 3598, 3389
R int 0.053
(sin θ/λ)max−1) 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.031, 0.080, 1.07
No. of reflections 3598
No. of parameters 246
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.40, −0.38

Computer programs: APEX3 (Bruker, 2017), SAINT (Bruker, 2016), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), Mercury (Macrae et al., 2020), and publCIF (Westrip, 2010).