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. 2022 Apr 28;7(Pt 4):x220412. doi: 10.1107/S2414314622004126
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.023 w = 1/[σ2(Fo2) + (0.0397P)2 + 0.6757P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.062 (Δ/σ)max = 0.003
S = 1.04 Δρmax = 0.37 e Å3
7129 reflections Δρmin = −0.72 e Å3
445 parameters Absolute structure: Flack x determined using 3095 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
2 restraints Absolute structure parameter: −0.019 (7)
Primary atom site location: dual