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. 2022 Apr 7;7(Pt 4):x220364. doi: 10.1107/S2414314622003649

Table 2. Experimental details.

Crystal data
Chemical formula 2C12H19N2O+·C4H2O4 2−·2C4H4O4
M r 760.78
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 297
a, b, c (Å) 6.0921 (3), 8.5778 (5), 18.7260 (11)
α, β, γ (°) 94.922 (2), 90.428 (2), 98.945 (2)
V3) 962.88 (9)
Z 1
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.30 × 0.20 × 0.04
 
Data collection
Diffractometer Bruker D8 Venture CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2018)
T min, T max 0.717, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 27417, 3651, 2975
R int 0.035
(sin θ/λ)max−1) 0.612
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.109, 1.03
No. of reflections 3651
No. of parameters 269
No. of restraints 8
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.18, −0.15

Computer programs: APEX3 (Bruker, 2018), SAINT (Bruker, 2018), SHELXT2014 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009), and publCIF (Westrip, 2010).