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. 2018 Apr 12;74(Pt 5):656–659. doi: 10.1107/S2056989018005583

Table 2. Experimental details.

Crystal data
Chemical formula C6H10N3O+·C7H4ClO2
M r 295.72
Crystal system, space group Monoclinic, P21/c
Temperature (K) 296
a, b, c (Å) 10.1148 (8), 11.2236 (8), 14.579 (1)
β (°) 120.940 (5)
V3) 1419.57 (19)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.28
Crystal size (mm) 0.35 × 0.30 × 0.20
 
Data collection
Diffractometer Bruker Kappa APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2004)
T min, T max 0.909, 0.946
No. of measured, independent and observed [I > 2σ(I)] reflections 10962, 3423, 2125
R int 0.024
(sin θ/λ)max−1) 0.669
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.152, 0.99
No. of reflections 3423
No. of parameters 188
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.26, −0.35

Computer programs: APEX2, SAINT and XPREP (Bruker, 2004), SIR92 (Altomare et al., 1999), SHELXL2017 (Sheldrick, 2015), ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al., 2008).