Skip to main content
. 2020 Apr 9;76(Pt 5):646–650. doi: 10.1107/S2056989020004648
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.050 w = 1/[σ2(Fo2) + (0.0492P)2 + 1.9223P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.143 (Δ/σ)max = 0.001
S = 1.05 Δρmax = 0.28 e Å3
3506 reflections Δρmin = −0.26 e Å3
182 parameters Extinction correction: SHELXL-2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0038 (6)