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. 2021 Aug 10;77(Pt 9):930–934. doi: 10.1107/S2056989021007994
Refinement on F2 Secondary atom site location: dual
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.053 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.126 w = 1/[σ2(Fo2) + (0.0387P)2 + 2.0157P] where P = (Fo2 + 2Fc2)/3
S = 1.01 (Δ/σ)max < 0.001
4180 reflections Δρmax = 0.50 e Å3
255 parameters Δρmin = −0.37 e Å3
0 restraints Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: dual Extinction coefficient: 0.0024 (2)