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. 2021 Oct 19;77(Pt 11):1062–1066. doi: 10.1107/S2056989021010409

Table 2. Experimental details.

Crystal data
Chemical formula C15H18NSe+·HSO4 ·H2O
M r 406.35
Crystal system, space group Monoclinic, P21
Temperature (K) 293
a, b, c (Å) 10.4266 (4), 6.0539 (2), 14.2168 (7)
β (°) 90.261 (4)
V3) 897.38 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 2.23
Crystal size (mm) 0.22 × 0.18 × 0.16
 
Data collection
Diffractometer Bruker APEXII CCD area
Absorption correction Multi-scan (SADABS; Bruker, 2009)
T min, T max 0.624, 0.700
No. of measured, independent and observed [I > 2σ(I)] reflections 4255, 3088, 2624
R int 0.035
(sin θ/λ)max−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.044, 0.113, 0.99
No. of reflections 3088
No. of parameters 213
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.40, −0.48
Absolute structure Flack x determined using 665 quotients [(I +)−(I )]/[(I +)+(I )] (Parsons et al., 2013)
Absolute structure parameter 0.002 (16)

Computer programs: APEX2, SAINT-Plus and XPREP (Bruker, 2009), SHELXT2016/4 (Sheldrick, 2015a ), SHELXL2016/4 (Sheldrick, 2015b ) and Mercury (Macrae et al., 2020).