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. 2017 Jan 1;73(Pt 1):28–30. doi: 10.1107/S2056989016019575

Table 2. Experimental details.

Crystal data
Chemical formula [Cd(C13H11IN3O2)2]·2CH4O
M r 912.79
Crystal system, space group Orthorhombic, P b c n
Temperature (K) 213
a, b, c (Å) 8.0245 (4), 13.2482 (9), 30.4540 (19)
V3) 3237.6 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.63
Crystal size (mm) 0.5 × 0.3 × 0.3
 
Data collection
Diffractometer Stoe IPDS1
Absorption correction Numerical (X-RED32; Stoe & Cie, 2000)
T min, T max 0.337, 0.453
No. of measured, independent and observed [I > 2σ(I)] reflections 3511, 3511, 2542
(sin θ/λ)max−1) 0.651
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.040, 0.094, 0.88
No. of reflections 3511
No. of parameters 206
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.68, −1.47

Computer programs: EXPOSE, CELL, SELECT and INTEGRATE (Stoe & Cie, 2000), SHELXT2014 (Sheldrick, 2015a ), SHELXL2014 (Sheldrick, 2015b ), ORTEP-3 for Windows and WinGX (Farrugia, 2012) and PLATON (Spek, 2009).