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. 2023 Sep 12;79(Pt 10):899–904. doi: 10.1107/S2056989023007272
Refinement on F2 Primary atom site location: dual
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033 Hydrogen site location: mixed
wR(F2) = 0.086 H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0415P)2 + 0.4038P] where P = (Fo2 + 2Fc2)/3
3082 reflections (Δ/σ)max = 0.001
203 parameters Δρmax = 0.34 e Å3
0 restraints Δρmin = −0.24 e Å3