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. 2018 Jan 12;74(Pt 2):158–162. doi: 10.1107/S2056989018000488
Refinement on F Primary atom site location: other
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037 Hydrogen site location: difference Fourier map
wR(F2) = 0.036 H-atom parameters constrained
S = 1.05 Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982) [weight] = 1.0/[A0*T0(x) + A1*T1(x) ··· + An-1]*Tn-1(x)] where Ai are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)2]2 Ai are: 0.270 0.160 0.128
4062 reflections (Δ/σ)max = 0.001
379 parameters Δρmax = 0.45 e Å3
0 restraints Δρmin = −0.36 e Å3