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. 2016 Aug 2;72(Pt 9):1234–1238. doi: 10.1107/S2056989016012214

Table 3. Experimental details.

Crystal data
Chemical formula [Cd(C6H12NOS2)2(C12H10N4)]2·2H2O
M r 1394.48
Crystal system, space group Monoclinic, P21/n
Temperature (K) 98
a, b, c (Å) 16.4700 (18), 12.2257 (12), 17.0862 (19)
β (°) 114.932 (2)
V3) 3119.8 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.00
Crystal size (mm) 0.40 × 0.30 × 0.08
 
Data collection
Diffractometer AFC12K/SATURN724
Absorption correction Multi-scan (ABSCOR; Higashi, 1995)
T min, T max 0.661, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 22846, 7133, 6807
R int 0.029
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.029, 0.065, 1.08
No. of reflections 7133
No. of parameters 359
No. of restraints 4
Δρmax, Δρmin (e Å−3) 0.54, −0.39

Computer programs: CrystalClear (Molecular Structure Corporation & Rigaku, 2005), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006) and publCIF (Westrip, 2010).