|
Empirical formula
|
C40 H34CoF2O12S2
|
C53 H38CoF2N2O5S2
|
|
Formula weight
|
867.72
|
943.90
|
|
Wavelength
|
0.71073 Å
|
0.71073 Å
|
|
Temperature
|
295(1) K
|
295(1) K
|
|
Space group
|
P-1
|
P2(1)/c
|
|
Crystal system
|
Triclinic
|
Monoclinic
|
|
Unit cell dimensions
|
a = 5.012(3) Å
|
α = 81.85(1)°
|
a = 20.930(3) Å
|
α = 90°
|
|
b = 12.640(8) Å
|
β = 82.230(9)°
|
b = 14.836(2) Å
|
β = 101.705°
|
|
c = 16.22(1) Å
|
γ = 86.40(1)°
|
c = 15.807(2) Å
|
γ = 90°
|
|
Volume
|
1006.9(11) Å3
|
4806.3(11) Å3
|
|
Z
|
1
|
4
|
|
Absorption coefficient
|
0.601 mm−1
|
0.500 mm−1
|
|
Density (calculated)
|
1.431 Mg/m3
|
1.304 Mg/m3
|
|
Crystal size
|
0.50 × 0.16 × 0.06 mm3
|
0.53 × 0.46 × 0.05 mm3
|
|
F(000)
|
447
|
1948
|
|
Reflections collected
|
10,787
|
52,864
|
|
Theta range for data collection
|
2.56–27.00°
|
1.69–27.00°
|
|
Index ranges
|
−6 ≤ h ≤ 6, −16 ≤ k ≤ 16, −20 ≤ l ≤ 20
|
−26 ≤ h ≤ 26, −18 ≤ k ≤ 18, −20 ≤ l ≤ 19
|
|
Completeness to theta = 26.99°
|
98.5%
|
99.7%
|
|
Independent reflections
|
4334[R(int) = 0.0625]
|
10,468 [R(int) = 0.0766]
|
|
Absorption correction
|
None
|
None
|
|
Data/restraints/parameters
|
4334/0/273
|
10,468/0/603
|
|
Refinement method
|
Full-matrix least-squares on F2
|
Full-matrix least-squares on F2
|
|
Largest diff. peak and hole
|
1.331 and −0.664 e Å−3
|
2.147 and −0.686 e Å−3
|
|
Goodness-of-fit on F2
|
1.210
|
1.576
|
|
R indices (all data)
|
R1 = 0.1355, wR2 = 0.2727
|
R1 = 0.2349, wR2 = 0.4718
|
|
Final R indicesa [I > 2sigma(I)]
|
R1 = 0.1158, wR2 = 0.2599
|
R1 = 0.1941, wR2 = 0.4496
|
