Empirical formula | C24H48Ba6Fe4O72 |
Formula weight | 2536.06 |
Temperature (K) | 100(1) |
Wavelength (Å) | 1.54178 |
Crystal system | triclinic |
Space group | |
a (Å) | 10.9539(10) |
b (Å) | 17.4492(15) |
c (Å) | 18.700(2) |
α (˚) | 88.868(5) |
β (˚) | 86.160(7) |
γ (˚) | 76.462(6) |
Volume (Å3) | 3467.2(6) |
Z | 2 |
Dcalc (g/cm3) | 2.429 |
Absorption coefficient (mm−1) | 33.807 |
F(000) | 2416.0 |
Crystal size (mm) | 0.4 × 0.3 × 0.2 |
2θ Range for data collection (˚) | 4.736 - 140.59 |
Index ranges | −13 ≤ h ≤ 12; −21 ≤ k ≤ 21; −22 ≤ l ≤ 22 |
Reflections collected | 58487 |
Independent reflections (Rint) | 12756 (0.0644) |
Absorption correction | Semi-empirical |
Max. and min. transmission | 0.470 and 0.182 |
Refinement method | Full-matrix least squares on F2 |
Data/restraints/parameters | 12756/38/1028 |
Goodness-of-fit on F2 | 1.031 |
Final R indices [I > 2 sigma(I)] | R1 = 0.0442, wR2 = 0.1066 |
R indices (all data) | R1 = 0.0564, wR2 = 0.1123 |
Largest diff. peak and hole (eÅ−3) | 2.03 and −2.64 |