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. 2008 Dec 17;65(Pt 1):o132–o133. doi: 10.1107/S1600536808042207
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)] = 0.066 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.198 H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0835P)2 + 0.5543P] where P = (Fo2 + 2Fc2)/3
5242 reflections (Δ/σ)max < 0.001
455 parameters Δρmax = 0.37 e Å3
74 restraints Δρmin = −0.41 e Å3