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. 2016 Nov 15;72(Pt 12):1799–1805. doi: 10.1107/S2056989016017837

Table 3. Experimental details.

Crystal data
Chemical formula [Cu(C5H5NO2S2)(C18H15P)2]·CHCl3
M r 887.71
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 100
a, b, c (Å) 10.7271 (2), 13.5412 (2), 15.9361 (3)
α, β, γ (°) 67.747 (2), 87.126 (2), 72.826 (2)
V3) 2041.92 (7)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.95
Crystal size (mm) 0.44 × 0.24 × 0.19
 
Data collection
Diffractometer Rigaku SuperNova, Dual Mo at zero, AtlasS2
Absorption correction Multi-scan (CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
T min, T max 0.928, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 78295, 11363, 10195
R int 0.029
(sin θ/λ)max−1) 0.708
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.117, 1.03
No. of reflections 11363
No. of parameters 478
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.97, −1.93

Computer programs: CrysAlis PRO (Rigaku Oxford Diffraction, 2015), SHELXS (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), QMol (Gans & Shalloway, 2001), DIAMOND (Brandenburg, 2006) and publCIF (Westrip, 2010).