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. 2024 Feb 27;80(Pt 3):335–338. doi: 10.1107/S205698902400166X

Table 3. Experimental details.

Crystal data
Chemical formula [Cu2(C13H17O3)4(C2H6OS)2]
M r 1168.40
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 180
a, b, c (Å) 10.2990 (17), 11.734 (2), 12.846 (2)
α, β, γ (°) 87.275 (3), 88.918 (3), 72.096 (2)
V3) 1475.6 (4)
Z 1
Radiation type Mo Kα
μ (mm−1) 0.85
Crystal size (mm) 0.13 × 0.08 × 0.05
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Empirical (using intensity measurements) (SADABS; Krause et al., 2015)
T min, T max 0.692, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 19892, 6767, 4879
R int 0.046
(sin θ/λ)max−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.130, 1.09
No. of reflections 6767
No. of parameters 367
No. of restraints 12
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.61, −0.52

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXS97 and SHELXTL (Sheldrick 2008), and SHELXL2014/7 (Sheldrick, 2015).