journal menu
research papers
A quantitative relation is obtained between Bijvoet differences and the deviations from centrosymmetry of a structure. An expression is derived for the root-mean-square value of Δ, where Δ = [I(H) - I(
)]/σN2,σN2 = 
f2J, in terms of 〈|Δrj|〉 and k” where Δrj are the deviations in atomic coordinates from ideal centrosymmetry, and k” = Δf”/f'. Curves are given connecting r.m.s. Δ with 〈|ΔrJ|〉 for a two-dimensional hypothetical model. When 〈|Δrj|〉 is small the r.m.s. Δ is quite sensitive to 〈|Δrj|〉 with a moderate anomalous scatterer present in the structure. The behaviour of the Bijvoet ratio is also studied empirically.
)]/σN2,σN2 = 
f2J, in terms of 〈|Δrj|〉 and k” where Δrj are the deviations in atomic coordinates from ideal centrosymmetry, and k” = Δf”/f'. Curves are given connecting r.m.s. Δ with 〈|ΔrJ|〉 for a two-dimensional hypothetical model. When 〈|Δrj|〉 is small the r.m.s. Δ is quite sensitive to 〈|Δrj|〉 with a moderate anomalous scatterer present in the structure. The behaviour of the Bijvoet ratio is also studied empirically.
