Skip to main content
. 2008 Aug 20;64(Pt 9):m1188. doi: 10.1107/S1600536808026366
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.032   w = 1/[σ2(Fo2) + (0.0556P)2 + 0.3045P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.094 (Δ/σ)max = 0.001
S = 1.06 Δρmax = 0.79 e Å3
4425 reflections Δρmin = −0.54 e Å3
191 parameters Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0238 (15)
Secondary atom site location: difference Fourier map