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. 2015 Oct 7;71(Pt 11):1290–1295. doi: 10.1107/S2056989015018435
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.047 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.135 w = 1/[σ2(Fo2) + (0.090P)2] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max = 0.001
7507 reflections Δρmax = 0.35 e Å3
354 parameters Δρmin = −0.32 e Å3
0 restraints Extinction correction: SHELXL-2014/7, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.019 (4)