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
|