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. 2018 Feb 2;74(Pt 3):282–286. doi: 10.1107/S2056989018001561

Table 2. Experimental details.

Crystal data
Chemical formula C6H16N+·C26H17O8
M r 559.59
Crystal system, space group Monoclinic, C2/c
Temperature (K) 170
a, b, c (Å) 19.408 (4), 13.518 (3), 21.714 (4)
β (°) 100.16 (3)
V3) 5607 (2)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.44 × 0.39 × 0.37
 
Data collection
Diffractometer Stoe IPDS2T
Absorption correction Numerical (X-RED32 and X-SHAPE; Stoe & Cie, 2010)
T min, T max 0.784, 0.927
No. of measured, independent and observed [I > 2σ(I)] reflections 31033, 7726, 4433
R int 0.054
(sin θ/λ)max−1) 0.695
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.044, 0.122, 0.90
No. of reflections 7726
No. of parameters 386
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.44, −0.27

Computer programs: X-AREA (Stoe & Cie, 2010), SHELXT2016 (Sheldrick, 2015a ), SHELXL2016 (Sheldrick, 2015b ), XP in SHELXTL (Sheldrick, 2008), CIFTAB (Sheldrick, 2008) and Mercury (Macrae et al., 2006).