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. 2020 Nov 10;5(Pt 11):x201465. doi: 10.1107/S2414314620014650

Table 2. Experimental details.

Crystal data
Chemical formula C10H8NS+·Cl·H2O
M r 227.70
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 7.0543 (11), 7.8252 (11), 18.223 (3)
β (°) 94.752 (7)
V3) 1002.5 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.55
Crystal size (mm) 0.32 × 0.15 × 0.06
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2001)
T min, T max 0.695, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 6361, 1968, 1474
R int 0.056
(sin θ/λ)max−1) 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.096, 1.04
No. of reflections 1968
No. of parameters 179
No. of restraints 16
H-atom treatment Only H-atom displacement parameters refined
Δρmax, Δρmin (e Å−3) 0.32, −0.30

Computer programs: APEX2 and SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL2014/6 (Sheldrick, 2015) and modified ORTEP (Johnson, 1965).