Figure 2
Complex correlation as a function of substructure composition. The calculated magnitude of the complex correlation, |ρFF|, is shown in blue as a function of the assumed number of Se atoms in the asymmetric unit (computed against a background of 1000 C, N or O atoms and ten S atoms). Intersections with the horizontal orange line illustrate that a refined value of 0.995 for |ρFF| is consistent with either about 11 Se atoms or 370 Se atoms. The minimum value of |ρFF| consistent with the assumed background composition and nature of the primary anomalous scatterer is about 0.990. |