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. 2020 Jan 1;76(Pt 1):77–81. doi: 10.1107/S2056989019016517

Table 2. Experimental details.

Crystal data
Chemical formula C9H17N2O+·Cl−·C9H16N2O
M r 372.93
Crystal system, space group Monoclinic, C2/c
Temperature (K) 90
a, b, c (Å) 20.2125 (8), 9.6926 (4), 10.1458 (3)
β (°) 100.445 (1)
V (Å3) 1954.74 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.22
Crystal size (mm) 0.40 × 0.36 × 0.04
 
Data collection
Diffractometer Bruker D8 Venture dual source
Absorption correction Multi-scan (SADABS; Krause et al., 2015 ▸)
T min, T max 0.885, 0.988
No. of measured, independent and observed [I > 2σ(I)] reflections 31903, 2235, 2096
R int 0.032
(sin θ/λ)max (Å−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.037, 0.096, 1.12
No. of reflections 2235
No. of parameters 144
No. of restraints 82
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.67, −0.22

Computer programs: APEX3 (Bruker, 2016 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2018/3 (Sheldrick, 2015b ▸), XP in SHELXTL and SHELX (Sheldrick, 2008 ▸), CIFFIX (Parkin, 2013 ▸) and PLATON (Spek, 2009 ▸).