Empirical formula | C51H40Cu2N7O12 |
Formula weight | 1081.04 |
Temperature/K | 95.01 (10) |
Crystal system | monoclinic |
Space group | P21/n |
a/Å | 18.3200 (4) |
b/Å | 13.9885 (4) |
c/Å | 18.6759 (5) |
α/˚ | 90 |
β/˚ | 101.765 (2) |
γ/˚ | 90 |
Volume/Å3 | 4685.5 (2) |
Z | 4 |
ρcalcg/cm3 | 1.5324 |
F(000) | 2231.8 |
Crystal size/mm3 | N/A × N/A × N/A |
Radiation/Å | Mo Kα (λ = 0.71073) |
2Θ range for data collection/˚ | 3.5 to 64.22 |
Reflections collected | 30,842 |
Independent reflections | 14,639 [Rint = 0.0337, Rsigma = 0.0595] |
Reflections with I >= 2u(I) | 10,704 |
Goodness-of-fit on F2 | 1.041 |
Final R indexes [I >= 2u(I)] | R1 = 0.0558, wR2 = 0.1313 |
Final R indexes [all data] | R1 = 0.0822, wR2 = 0.1500 |