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. 2009 Dec 16;66(Pt 1):o171–o172. doi: 10.1107/S1600536809049204
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)] = 0.037 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098 H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0518P)2 + 1.5238P] where P = (Fo2 + 2Fc2)/3
3504 reflections (Δ/σ)max = 0.001
209 parameters Δρmax = 0.52 e Å3
3 restraints Δρmin = −0.43 e Å3