Skip to main content
. 2025 May 23;81(Pt 6):543–548. doi: 10.1107/S2056989025004426
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)] = 0.037 H-atom parameters constrained
wR(F2) = 0.103 w = 1/[σ2(Fo2) + (0.0633P)2 + 0.8141P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
5526 reflections Δρmax = 0.45 e Å3
379 parameters Δρmin = −0.43 e Å3
1 restraint Extinction correction: SHELXL-2019/2 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: difference Fourier map Extinction coefficient: 0.00089 (14)