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. 2019 Jul 9;75(Pt 8):1128–1132. doi: 10.1107/S2056989019009502
Refinement on F2 Secondary atom site location: structure-invariant direct methods
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.039 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0361P)2 + 0.437P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max < 0.001
5192 reflections Δρmax = 0.17 e Å3
287 parameters Δρmin = −0.13 e Å3
0 restraints Extinction correction: SHELXL2018 (Sheldrick, 2015)
0 constraints Extinction coefficient: 0.0113 (9)
Primary atom site location: structure-invariant direct methods