Skip to main content
. 2013 Aug 7;69(Pt 9):o1385. doi: 10.1107/S1600536813019752
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.048 w = 1/[σ2(Fo2) + (0.0412P)2 + 2.3854P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.120 (Δ/σ)max < 0.001
S = 1.05 Δρmax = 0.74 e Å3
1910 reflections Δρmin = −1.12 e Å3
102 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.030 (3)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 699 Friedel pairs
Secondary atom site location: difference Fourier map Absolute structure parameter: 0.03 (2)