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. 2011 Oct 29;67(Pt 11):o3131. doi: 10.1107/S1600536811044631
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)] = 0.048 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126 H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0525P)2 + 0.7927P] where P = (Fo2 + 2Fc2)/3
2704 reflections (Δ/σ)max = 0.001
169 parameters Δρmax = 0.29 e Å3
0 restraints Δρmin = −0.46 e Å3