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. 2023 Jun 13;79(Pt 7):626–632. doi: 10.1107/S205698902300498X
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.042 w = 1/[σ2(Fo2) + (0.063P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.109 (Δ/σ)max < 0.001
S = 1.05 Δρmax = 0.36 e Å3
7440 reflections Δρmin = −0.40 e Å3
556 parameters Absolute structure: Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
1 restraint Absolute structure parameter: −0.008 (4)
Primary atom site location: dual