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. 2022 Feb 25;7(Pt 2):x220189. doi: 10.1107/S2414314622001894

Table 2. Experimental details.

Crystal data
Chemical formula C10H13N3O3P+·Cl
M r 289.65
Crystal system, space group Monoclinic, P21/c
Temperature (K) 298
a, b, c (Å) 11.5857 (6), 7.0616 (4), 16.6118 (9)
β (°) 108.222 (2)
V3) 1290.92 (12)
Z 4
Radiation type Cu Kα
μ (mm−1) 3.86
Crystal size (mm) 0.12 × 0.09 × 0.08
 
Data collection
Diffractometer Bruker D8 Venture
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.524, 0.753
No. of measured, independent and observed [I > 2σ(I)] reflections 11621, 2268, 2048
R int 0.046
(sin θ/λ)max−1) 0.596
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.129, 1.11
No. of reflections 2268
No. of parameters 166
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.21, −0.34

Computer programs: APEX3 (Bruker, 2019), SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).