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. 2011 Mar 5;67(Pt 4):o787. doi: 10.1107/S1600536811007471
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)] = 0.032 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.091 H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.054P)2 + 0.7476P] where P = (Fo2 + 2Fc2)/3
1254 reflections (Δ/σ)max < 0.001
121 parameters Δρmax = 0.16 e Å3
4 restraints Δρmin = −0.21 e Å3