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. 2024 Aug 13;80(Pt 9):951–955. doi: 10.1107/S2056989024007758
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.033 w = 1/[σ2(Fo2) + (0.0708P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.105 (Δ/σ)max < 0.001
S = 1.08 Δρmax = 1.28 e Å3
7113 reflections Δρmin = −0.52 e Å3
398 parameters Absolute structure: Flack x determined using 2807 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
1 restraint Absolute structure parameter: −0.08 (3)
Primary atom site location: structure-invariant direct methods