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) |
V (Å3) | 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 (Å−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 |