Skip to main content
. 2011 Oct 12;67(Pt 11):o2914. doi: 10.1107/S1600536811040116
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)] = 0.057 H-atom parameters constrained
wR(F2) = 0.177 w = 1/[σ2(Fo2) + (0.0772P)2] where P = (Fo2 + 2Fc2)/3
S = 0.98 (Δ/σ)max < 0.001
6047 reflections Δρmax = 0.27 e Å3
371 parameters Δρmin = −0.25 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: 0.0041 (9)