Skip to main content
. 2009 Feb 21;65(Pt 3):o552. doi: 10.1107/S1600536809004875
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)] = 0.034 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.088 w = 1/[σ2(Fo2) + (0.0431P)2 + 0.777P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max < 0.001
2181 reflections Δρmax = 0.26 e Å3
191 parameters Δρmin = −0.27 e Å3
3 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: 0.0029 (7)