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. 2010 Oct 23;66(Pt 11):o2899. doi: 10.1107/S160053681004208X
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) = 0.107 H atoms treated by a mixture of independent and constrained refinement
S = 1.15 w = 1/[σ2(Fo2) + (0.0548P)2 + 0.2019P] where P = (Fo2 + 2Fc2)/3
3534 reflections (Δ/σ)max < 0.001
233 parameters Δρmax = 0.36 e Å−3
0 restraints Δρmin = −0.25 e Å−3