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![[Figure 5]](nb5360fig5mag.jpg)
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Figure 5
(Top row) Deformation electron density of (left) 2 in the O—Ca—O plane and (right) 4 in the P—Os—P plane in e Å−3, where the complex-valued Fc,Diff = Fc,Thakkar − Fc,4G+c was used for the Fourier synthesis of an electron-density map using identical positions and ADPs. Maps were calculated for the entire unit cell, and the contour planes and colour code are shown in e Å−3. The minimum, maximum and r.m.s. values of the deformation electron-density maps are: 2 −0.313, 0.037 and 0.006 e Å−3 and 4 −4.008, 0.382 and 0.037 e Å−3. (Bottom row, left) Residual electron density of 4 using Thakkar scattering factors (minimum, maximum and r.m.s.: −1.108, 1.125 and 0.175 e Å−3) and (right) the difference between residual densities (minimum, maximum and r.m.s.: −0.072, 0.074 and 0.011 e Å−3) using residual electron-density grids calculated for Thakkar and 4G+c after both refinements were individually converged and then subtracted from each other afterwards, thus taking into account the differences in both Ueq and the scattering factors between the two models. |
![[Figure 5]](nb5360fig5.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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