Parameter | Value |
---|---|
Empirical formula | C8H26Br4Cd2N6 |
Formula weight | 750.79 |
Temperature | 100 (2) K |
Wavelength | 0.71073 Ã… |
Crystal system, space group | Monoclinic, P21/n |
Unit cell dimensions | a = 9.4335 (12) Å b = 14.7512 (18) Å c = 14.7815 (18) Å β = 100.131 (2)° |
Volume | 2024.9 (4) Ã…3 |
Z, calculated density | 4, 2.463Â Mg/m3 |
Absorption coefficient | 9.993 mm−1 |
F (000) | 1408 |
Crystal size | 0.35 × 0.23 × 0.19 mm |
Theta range for data collection | 1.97–28.28° |
Limiting indices | −12≤ h ≤12, 0≤ k ≤19, 0≤l≤19 |
Reflections collected/unique | 4969/4960 [R(int)Â =Â 0.0000] |
Refinement method | Full-matrix least-squares on F 2 |
Data/restraints/parameters | 4969/0/181 |
Goodness-of-fit on F 2 | 1.057 |
Final R indices [I >2σ(I)] | R1 = 0.0237, wR2 = 0.0468 |
R indices (all data) | R1Â =Â 0.0328, wR2Â =Â 0.0494 |
Largest diff. peak and hole | 0.595 and −0.885 e. Å−3 |