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. 2017 Jan 1;73(Pt 1):41–44. doi: 10.1107/S2056989016019368

Table 3. Experimental details.

Crystal data
Chemical formula [CuCl(C7H7N3O2S)(C18H15P)2]
M r 820.74
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 11.6986 (1), 28.7847 (4), 11.8471 (1)
β (°) 106.3394 (9)
V3) 3828.28 (7)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.82
Crystal size (mm) 0.45 × 0.32 × 0.20
 
Data collection
Diffractometer Nonius KappaCCD
Absorption correction Multi-scan (SCALEPACK; Otwinowski & Minor, 1997)
T min, T max 0.746, 0.853
No. of measured, independent and observed [I > 2σ(I)] reflections 37561, 10435, 8243
R int 0.034
(sin θ/λ)max−1) 0.720
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.035, 0.095, 1.10
No. of reflections 10435
No. of parameters 488
No. of restraints 3
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.53, −0.70

Computer programs: COLLECT (Nonius, 1998), HKL-3000 (Otwinowski & Minor, 1997), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), SHELXLE (Hübschle et al., 2011), Mercury (Macrae et al., 2008) and publCIF (Westrip, 2010).