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. 2024 Jun 18;80(Pt 7):729–737. doi: 10.1107/S2056989024005437
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.013 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.029 w = 1/[σ2(Fo2) + (0.0135P)2 + 1.2949P] where P = (Fo2 + 2Fc2)/3
S = 1.12 (Δ/σ)max < 0.001
1255 reflections Δρmax = 1.02 e Å3
65 parameters Δρmin = −0.93 e Å3
1 restraint Extinction correction: SHELXL2019/3 (Sheldrick, 2015), Fc* = kFc[1 + 0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.00089 (6)