Skip to main content
. 2009 May 14;65(Pt 6):o1293. doi: 10.1107/S1600536809016110
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)] = 0.055 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.129 w = 1/[σ2(Fo2) + (0.038P)2 + 0.2496P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max < 0.001
1925 reflections Δρmax = 0.27 e Å3
118 parameters Δρmin = −0.19 e Å3
0 restraints Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.057 (12)