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. 2016 Jun 24;72(Pt 7):1013–1016. doi: 10.1107/S2056989016009919

Table 2. Experimental details.

Crystal data
Chemical formula (C6H11N2)2[CdBr4]
M r 654.38
Crystal system, space group Tetragonal, I41/a
Temperature (K) 100
a, c (Å) 14.691 (2), 20.075 (4)
V3) 4332.8 (12)
Z 8
Radiation type Mo Kα
μ (mm−1) 8.39
Crystal size (mm) 0.15 × 0.02 × 0.01
 
Data collection
Diffractometer Stoe StadiVari with pixel array detector
Absorption correction Multi-scan (X-AREA and X-RED32; Stoe, 2013)
T min, T max 0.366, 0.921
No. of measured, independent and observed [I > 2σ(I)] reflections 34206, 3016, 2046
R int 0.102
(sin θ/λ)max−1) 0.694
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.037, 0.074, 0.96
No. of reflections 3016
No. of parameters 94
No. of restraints 17
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.89, −0.86

Computer programs: X-AREA and X-RED32 (Stoe, 2013), SIR97 (Altomare et al., 1999), SHELXL2014 (Sheldrick, 2015), WinGX (Farrugia, 2012), ATOMS (Dowty, 2000) and publCIF (Westrip, 2010).