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. 2017 Nov 21;73(Pt 12):1903–1907. doi: 10.1107/S2056989017016310

Table 4. Experimental details.

  (I) (II)
Crystal data
Chemical formula 2C16H36N+·2Cl·Si5Cl10·2CH2Cl2 2C8H20N+·2Cl·Si5Cl10·2CH2Cl2
M r 1220.61 996.20
Crystal system, space group Monoclinic, C2/c Triclinic, P Inline graphic
Temperature (K) 173 173
a, b, c (Å) 20.9091 (15), 15.7423 (7), 19.8734 (16) 10.3596 (4), 13.9612 (5), 16.0205 (6)
α, β, γ (°) 90, 112.451 (6), 90 89.959 (3), 72.484 (3), 79.534 (3)
V3) 6045.7 (7) 2169.29 (15)
Z 4 2
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.85 1.17
Crystal size (mm) 0.27 × 0.16 × 0.12 0.23 × 0.23 × 0.20
 
Data collection
Diffractometer Stoe IPDS II two-circle Stoe IPDS II two-circle
Absorption correction Multi-scan (X-AREA; Stoe & Cie, 2001) Multi-scan (X-AREA; Stoe & Cie, 2001)
T min, T max 0.543, 1.000 0.408, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 32650, 5699, 4428 62962, 13044, 11976
R int 0.060 0.043
(sin θ/λ)max−1) 0.612 0.715
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.103, 0.199, 1.15 0.048, 0.131, 1.08
No. of reflections 5699 13044
No. of parameters 258 409
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.50, −1.46 0.87, −0.84

Computer programs: X-AREA (Stoe & Cie, 2001), XP in SHELXTL-Plus and SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010).