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. 2022 Mar 15;78(Pt 4):385–391. doi: 10.1107/S2056989022002638
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036 H-atom parameters constrained
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0246P)2 + 2.3086P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max = 0.001
8552 reflections Δρmax = 0.41 e Å3
461 parameters Δρmin = −0.45 e Å3
0 restraints Extinction correction: SHELXL2018/3 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.00192 (16)