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. 2020 May 29;76(Pt 6):973–976. doi: 10.1107/S2056989020006945

Table 2. Experimental details.

Crystal data
Chemical formula C6H7BrN+·NO3
M r 235.04
Crystal system, space group Monoclinic, P21/c
Temperature (K) 293
a, b, c (Å) 9.7123 (8), 23.4964 (19), 7.6264 (6)
β (°) 97.052 (4)
V3) 1727.2 (2)
Z 8
Radiation type Mo Kα
μ (mm−1) 4.73
Crystal size (mm) 0.42 × 0.18 × 0.12
 
Data collection
Diffractometer Bruker SMART APEXII CCD
Absorption correction Multi-scan (SADABS; Sheldrick, 1996)
T min, T max 0.374, 0.567
No. of measured, independent and observed [I > 2σ(I)] reflections 16821, 4609, 2355
R int 0.058
(sin θ/λ)max−1) 0.684
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.059, 0.183, 1.02
No. of reflections 4609
No. of parameters 218
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.68, −0.84

Computer programs: APEX2 and SAINT (Bruker, 2004), SHELXT (Sheldrick, 2015a ), SHELXL2017 (Sheldrick, 2015b ), ORTEP-3 for Windows and WinGX (Farrugia, 2012), PLATON (Spek, 2020), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).