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. 2020 Oct 9;76(Pt 11):1741–1747. doi: 10.1107/S2056989020013341
Refinement on F2 Primary atom site location: dual
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036 Hydrogen site location: mixed
wR(F2) = 0.098 H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0562P)2 + 1.1192P] where P = (Fo2 + 2Fc2)/3
9931 reflections (Δ/σ)max = 0.002
431 parameters Δρmax = 0.51 e Å3
0 restraints Δρmin = −0.25 e Å3