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. 2016 Nov 30;72(Pt 12):1864–1866. doi: 10.1107/S2056989016018946

Table 2. Experimental details.

Crystal data
Chemical formula C5H4ClNOSe
M r 208.50
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 3.9601 (8), 7.5102 (15), 22.350 (5)
β (°) 94.32 (3)
V3) 662.8 (2)
Z 4
Radiation type Synchrotron, λ = 0.96990 Å
μ (mm−1) 13.68
Crystal size (mm) 0.05 × 0.03 × 0.03
 
Data collection
Diffractometer Rayonix SX-165 CCD
Absorption correction Multi-scan (SCALA; Evans, 2006)
T min, T max 0.550, 0.660
No. of measured, independent and observed [I > 2σ(I)] reflections 5526, 1310, 1121
R int 0.083
(sin θ/λ)max−1) 0.636
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.074, 0.175, 1.01
No. of reflections 1310
No. of parameters 83
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.26, −1.58

Computer programs: Automar (MarXperts, 2015), iMosflm (Battye et al., 2011), SHELXS97 and SHELXTL (Sheldrick, 2008) and SHELXL2014/6 (Sheldrick, 2015).