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. 2013 Oct 12;69(Pt 11):o1630–o1631. doi: 10.1107/S1600536813027360
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: mixed
wR(F2) = 0.094 H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0529P)2 + 0.2463P] where P = (Fo2 + 2Fc2)/3
1353 reflections (Δ/σ)max < 0.001
133 parameters Δρmax = 0.40 e Å3
1 restraint Δρmin = −0.28 e Å3