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. 2024 Feb 8;80(Pt 3):271–276. doi: 10.1107/S2056989024000963

Table 2. Experimental details.

Crystal data
Chemical formula [CdBr2(C6H14N2O)]
M r 402.41
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 299
a, b, c (Å) 7.1291 (2), 7.1662 (2), 11.0151 (3)
α, β, γ (°) 77.704 (1), 80.079 (1), 72.371 (1)
V3) 520.49 (3)
Z 2
Radiation type Mo Kα
μ (mm−1) 9.73
Crystal size (mm) 0.34 × 0.25 × 0.11
 
Data collection
Diffractometer Bruker D8 Venture Diffractometer
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.140, 0.259
No. of measured, independent and observed [I > 2σ(I)] reflections 13169, 1969, 1902
R int 0.047
(sin θ/λ)max−1) 0.609
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.024, 0.059, 1.08
No. of reflections 1969
No. of parameters 116
No. of restraints 2
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.86, −0.69

Computer programs: APEX4, SAINT and XPREP (Bruker, 2016), SHELXT2018/2 (Sheldrick, 2015a ), SHELXL2019/2 (Sheldrick, 2015b ) and WinGX publication routines and ORTEP-3 for Windows (Farrugia, 2012).