|
Identification code
|
kko133cmsad |
|
|
Empirical formula
|
C25H26ClFeN2O6
|
|
|
Formula weight
|
541.78 |
|
|
Temperature
|
90(2) K |
|
|
Wavelength
|
0.71073 Δ |
|
|
Crystal system
|
Monoclinic |
|
|
Space group
|
P2(1)/n |
|
|
Unit cell dimensions
|
a = 10.2706(12) Δ |
α = 90° |
|
b = 13.9248(17) Δ |
α = 101.104(2)° |
|
c = 16.985(2) Δ |
α = 90° |
|
Volume
|
2383.7(5) Δ3
|
|
|
Z
|
4 |
|
|
Density (calculated)
|
1.510 Mg/m3
|
|
|
Absorption coefficient
|
0.790 mm−1
|
|
|
F(000)
|
1124 |
|
|
Crystal size
|
0.30×0.30×0.08 mm3
|
|
|
Theta range for data collection
|
1.91 to 28.31°. |
|
|
Index ranges
|
−13< = h< = 13, −18< = k< = 18, −22< = l< = 22 |
|
|
Reflections collected
|
20658 |
|
|
Independent reflections
|
5769 [R(int) = 0.0389] |
|
|
Completeness to theta = 28.31°
|
97.4% |
|
|
Absorption correction
|
Empirical |
|
|
Max. and min. transmission
|
0.9 and 0.8 |
|
|
Refinement method
|
Full-matrix least-squares on F2
|
|
|
Data/restraints/parameters
|
5769/0/322 |
|
|
Goodness-of-fit on F2
|
1.046 |
|
|
Final R indices [I>2sigma(I)]
|
R1 = 0.0420, wR2 = 0.0997 |
|
|
R indices (all data)
|
R1 = 0.0536, wR2 = 0.1065 |
|
|
Largest diff. peak and hole
|
0.710 and −0.311 eΔ−3
|
|
