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. 2018 Sep 11;74(Pt 10):1405–1410. doi: 10.1107/S205698901801232X
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)] = 0.041 w = 1/[σ2(Fo2) + (0.0271P)2 + 0.5206P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.101 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.62 e Å3
4503 reflections Δρmin = −0.46 e Å3
259 parameters Extinction correction: SHELXL-2018/1 (Sheldrick 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
2 restraints Extinction coefficient: 0.0045 (10)
Primary atom site location: dual