Skip to main content
. 2016 May 4;72(Pt 6):776–779. doi: 10.1107/S2056989016006940

Table 2. Experimental details.

Crystal data
Chemical formula C8H14N2 2+·SO4 2−
M r 234.27
Crystal system, space group Monoclinic, P21/c
Temperature (K) 150
a, b, c (Å) 12.841 (1), 6.0989 (5), 15.9642 (9)
β (°) 125.791 (4)
V3) 1014.15 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.32
Crystal size (mm) 0.56 × 0.44 × 0.30
 
Data collection
Diffractometer Bruker APEXII
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.735, 0.910
No. of measured, independent and observed [I > 2σ(I)] reflections 10992, 2293, 2131
R int 0.048
(sin θ/λ)max−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.038, 0.114, 1.14
No. of reflections 2293
No. of parameters 160
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.38, −0.61

Computer programs: APEX2 (Bruker, 2014) and SAINT (Bruker, 2014), XPREP (Sheldrick, 2015), SIR97 (Altomare et al., 1999), SHELXL2014/7 (Sheldrick, 2015) and ORTEP-3 for Windows and WinGX publication routines (Farrugia, 2012).