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Figure 1
Structure determination of IRELOH. (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 confirms the quality of the model's geometry, placing all hydrogen atoms correctly except for H5. (c) Final model after manual building and anisotropic refinement (RIGU, XNPD 0.001) in SHELXL. (d) Unconstrained positional refinement of the hydrogen atoms. (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 and red for oxygen, while the hydrogen atoms are represented in white.

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ISSN: 2053-2733
Volume 75| Part 1| January 2019| Pages 82-93
https://doi.org/10.1107/S2053273318013918
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