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. 2024 Feb 6;80(Pt 3):247–251. doi: 10.1107/S2056989024000938

Table 4. Experimental details.

Crystal data
Chemical formula C9H11N2Se+·Cl
M r 261.61
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 9.054 (11), 15.015 (15), 30.93 (3)
β (°) 94.10 (3)
V3) 4194 (8)
Z 16
Radiation type Mo Kα
μ (mm−1) 3.79
Crystal size (mm) 0.2 × 0.2 × 0.1
 
Data collection
Diffractometer Bruker D8 Venture
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.499, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 25216, 9604, 6328
R int 0.092
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.080, 0.192, 1.10
No. of reflections 9604
No. of parameters 477
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.77, −1.49

Computer programs: APEX2 and SAINT (Bruker, 2019), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ) and OLEX2 1.5 (Dolomanov et al., 2009).