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. 2024 Feb 20;80(Pt 3):314–317. doi: 10.1107/S2056989024001300

Table 2. Experimental details.

Crystal data
Chemical formula C8H20N+·C13H11N2O5S
M r 437.55
Crystal system, space group Monoclinic, P21/c
Temperature (K) 291
a, b, c (Å) 11.0276 (10), 10.7661 (8), 19.635 (2)
β (°) 91.792 (9)
V3) 2330.0 (4)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.17
Crystal size (mm) 0.42 × 0.20 × 0.09
 
Data collection
Diffractometer Oxford Diffraction Ruby CCD
Absorption correction Multi-scan (CrysAlis RED; Oxford Diffraction, 2008).
T min, T max 0.966, 0.998
No. of measured, independent and observed [I > 2σ(I)] reflections 15531, 4094, 2549
R int 0.073
(sin θ/λ)max−1) 0.595
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.066, 0.128, 1.10
No. of reflections 4094
No. of parameters 276
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.16, −0.23

Computer programs: CrysAlis CCD and CrysAlis RED (Oxford Diffraction, 2008), SHELXT (Sheldrick, 2015a ), SHELXL2017/1 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), and publCIF (Westrip, 2010).