Skip to main content
. 2015 Jan 31;71(Pt 2):231–233. doi: 10.1107/S2056989015000365
Refinement on F2 Primary atom site location: structure-invariant direct methods
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.055 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111 H atoms treated by a mixture of independent and constrained refinement
S = 1.28 w = 1/[σ2(Fo2) + (0.0116P)2 + 5.4481P] where P = (Fo2 + 2Fc2)/3
1653 reflections (Δ/σ)max < 0.001
175 parameters Δρmax = 0.27 e Å3
50 restraints Δρmin = −0.44 e Å3