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. 2024 Jul 31;80(Pt 8):894–909. doi: 10.1107/S2056989024007266
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)] = 0.026 H-atom parameters constrained
wR(F2) = 0.048 w = 1/[σ2(Fo2) + (0.0166P)2 + 4.8838P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
6677 reflections Δρmax = 1.39 e Å3
222 parameters Δρmin = −1.59 e Å3
0 restraints Extinction correction: SHELXL-2019/3 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.000318 (17)