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. 2021 Apr 23;77(Pt 5):551–554. doi: 10.1107/S2056989021004278

Table 2. Experimental details.

Crystal data
Chemical formula C20H42N4 2+·2ClO4
M r 537.47
Crystal system, space group Monoclinic, P21/n
Temperature (K) 220
a, b, c (Å) 10.689 (2), 8.4450 (17), 14.020 (3)
β (°) 92.90 (3)
V3) 1263.9 (4)
Z 2
Radiation type Synchrotron, λ = 0.630 Å
μ (mm−1) 0.22
Crystal size (mm) 0.08 × 0.08 × 0.08
 
Data collection
Diffractometer Rayonix MX225HS CCD area detector
Absorption correction Empirical (using intensity measurements) (HKL3000sm SCALEPACK; Otwinowski et al., 2003)
T min, T max 0.957, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 12842, 3549, 3164
R int 0.063
(sin θ/λ)max−1) 0.696
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.055, 0.172, 1.11
No. of reflections 3549
No. of parameters 158
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.86, −0.44

Computer programs: PAL BL2D-SMDC (Shin et al., 2016), HKL3000sm (Otwinowski & Minor, 1997), SHELXT2018 (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ), DIAMOND 4 (Putz & Brandenburg, 2014) and publCIF (Westrip, 2010).