 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 2]](td5055fig2mag.jpg)
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Figure 2
Structure determination of EPICZA. (a) The model after phasing using the direct methods program SHELXT. Small icosahedra represent maxima in the difference map. Peak heights are colour coded in rainbow colours (purple = high, red = low). Icosahedra that indicate the positions of individual hydrogen atoms are encircled. (b) Automated placement of the hydrogen atoms by SHELXLE showing the quality of the model's geometry, placing all hydrogen atoms apart from H3, H5 and H5B. (c) Final model after building and anisotropic refinement (RIGU, XNPD 0.001) in SHELXL. (d) Unconstrained positional refinement of the hydrogen atoms where the positions of H7 and H10 are unstable and move out of bounds. (e) ORTEP plot with the numbering for the non-hydrogen atoms of the final model. Parts (a)–(d) were drawn using SHELXLE with default contour levels of 2.7σ for the Fo − Fc difference map and 1.2σ for the Fo map. The atomic displacement ellipsoids are colour coded black for carbon, red for oxygen, blue for nitrogen and yellow for sulfur, while the hydrogen atoms are represented in white. |
![[Figure 2]](td5055fig2.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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