Skip to main content
. 2008 May 10;64(Pt 6):o1021. doi: 10.1107/S1600536808012452
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.042   w = 1/[σ2(Fo2) + (0.0334P)2 + 0.3914P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.099 (Δ/σ)max < 0.001
S = 1.01 Δρmax = 0.21 e Å3
2118 reflections Δρmin = −0.16 e Å3
164 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.005 (1)
Secondary atom site location: difference Fourier map