Figure 4
(a) A difference electron-density map calculated from the reflections up to sinθmax/λ = 0.671639 Å−1 using the refined model with the Cs atom only (). The map shows the maxima of the equivalent positions of atoms O1, O1ii and O1iii [symmetry codes: (ii) z, x, y; (iii) y, z, x]. The coordinates of O1 are indicated by the red point which is at (∼0.5, ∼0.5, ∼0.16). The increments of the contours are 0.10 e Å−3. (b) The same as in panel (a) except that data with sinθmax/λ = 0.995000 Å−1 were used in this calculation. Both panels were drawn using JANA2006 (Petříček et al., 2014). |