| 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 Å−3 |
| 0 restraints | Δρmin = −0.36 e Å−3 |