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. 2008 Mar 14;64(Pt 4):o713. doi: 10.1107/S1600536808006867
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.123 w = 1/[σ2(Fo2) + (0.0785P)2 + 0.3851P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max < 0.001
4676 reflections Δρmax = 0.51 e Å3
237 parameters Δρmin = −0.26 e Å3
0 restraints Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
54 constraints Extinction coefficient: 0.015 (2)
Primary atom site location: structure-invariant direct methods