Skip to main content
. 2012 Feb 17;68(Pt 3):o744. doi: 10.1107/S1600536812006332
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)] = 0.045 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.124 H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0602P)2 + 0.4439P] where P = (Fo2 + 2Fc2)/3
5504 reflections (Δ/σ)max < 0.001
311 parameters Δρmax = 0.46 e Å3
1 restraint Δρmin = −0.29 e Å3