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. 2020 Oct 9;5(Pt 10):x201310. doi: 10.1107/S2414314620013103
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.036 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0541P)2 + 1.3587P] where P = (Fo2 + 2Fc2)/3
S = 1.07 (Δ/σ)max < 0.001
1786 reflections Δρmax = 0.22 e Å3
130 parameters Δρmin = −0.22 e Å3
0 restraints Extinction correction: SHELXL2017/1 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0036 (3)