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. 2010 Mar 31;66(Pt 4):o997. doi: 10.1107/S1600536810010354
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)] = 0.041 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095 H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.037P)2 + 1.9211P] where P = (Fo2 + 2Fc2)/3
2277 reflections (Δ/σ)max = 0.001
164 parameters Δρmax = 0.16 e Å3
2 restraints Δρmin = −0.20 e Å3