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. 2023 Jul 14;8(Pt 7):x230610. doi: 10.1107/S2414314623006107
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)] = 0.075 w = 1/[σ2(Fo2) + (0.1133P)2 + 4.1001P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.222 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.35 e Å3
2334 reflections Δρmin = −0.32 e Å3
108 parameters Absolute structure: Flack x determined using 458 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
47 restraints Absolute structure parameter: −0.018 (8)
Primary atom site location: iterative