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. 2020 May 27;5(Pt 5):x200689. doi: 10.1107/S2414314620006896

Table 2. Experimental details.

Crystal data
Chemical formula C5H9N2 +·C6H5O3S·C5H8N2
M r 350.43
Crystal system, space group Monoclinic, P21/n
Temperature (K) 150
a, b, c (Å) 10.8820 (6), 8.4029 (4), 18.9678 (11)
β (°) 95.440 (2)
V3) 1726.61 (16)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.21
Crystal size (mm) 0.55 × 0.42 × 0.33
 
Data collection
Diffractometer Bruker AXS D8 Quest CMOS diffractometer
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.716, 0.747
No. of measured, independent and observed [I > 2σ(I)] reflections 74762, 6612, 5787
R int 0.032
(sin θ/λ)max−1) 0.771
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.035, 0.095, 1.05
No. of reflections 6612
No. of parameters 225
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.40, −0.44

Computer programs: APEX3 and SAINT (Bruker, 2018), SHELXS97 (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), shelXle (Hübschle et al., 2011), OLEX2 (Dolomanov et al., 2009), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004).