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. 2022 Jun 7;78(Pt 7):687–690. doi: 10.1107/S205698902200576X
Refinement on F2 Primary atom site location: dual
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032 Hydrogen site location: mixed
wR(F2) = 0.091 H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.0462P)2 + 0.2203P] where P = (Fo2 + 2Fc2)/3
2871 reflections (Δ/σ)max = 0.001
123 parameters Δρmax = 0.38 e Å3
1 restraint Δρmin = −0.21 e Å3