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. 2020 Feb 11;76(Pt 3):324–327. doi: 10.1107/S2056989020001322

Table 2. Experimental details.

Crystal data
Chemical formula C14H36N4 4+·2ClO4 ·2Cl
M r 530.27
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 220
a, b, c (Å) 7.4990 (15), 8.0790 (16), 9.980 (2)
α, β, γ (°) 81.31 (3), 77.32 (3), 78.39 (3)
V3) 574.2 (2)
Z 1
Radiation type Synchrotron, λ = 0.610 Å
μ (mm−1) 0.36
Crystal size (mm) 0.10 × 0.10 × 0.08
 
Data collection
Diffractometer Rayonix MX225HS CCD area detector
Absorption correction Empirical (using intensity measurements) (HKL3000sm SCALEPACK; Otwinowski & Minor, 1997)
T min, T max 0.710, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 6573, 3361, 3208
R int 0.038
(sin θ/λ)max−1) 0.706
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.052, 0.147, 1.05
No. of reflections 3361
No. of parameters 138
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.97, −0.56

Computer programs: PAL BL2D-SMDC Program (Shin et al., 2016), HKL3000sm (Otwinowski & Minor, 1997), SHELXT2014 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), DIAMOND4 (Putz & Brandenburg, 2014) and publCIF (Westrip, 2010).