International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001029

Chapter 5.6. End-user applications

Contents

  • End-user applications | html | pdf | chapter contents |
    Simon P. Westrip, Ian J. Bruno, Andrew J. Peel, Seth B. Wiggin, Daniel Kratzert and Robert M. Hanson
    • 5.6.1. Introduction| html | pdf |
    • 5.6.2. publCIF| html | pdf |
      • 5.6.2.1. Editing functionality| html | pdf |
      • 5.6.2.2. Data integrity| html | pdf |
      • 5.6.2.3. Use as a general-purpose tool| html | pdf |
      • 5.6.2.4. Implementation, development and availability| html | pdf |
    • 5.6.3. enCIFer and Mercury| html | pdf |
      • 5.6.3.1. Structure visualization| html | pdf |
      • 5.6.3.2. Editing, interpretation and chemical model building| html | pdf |
      • 5.6.3.3. Implementation and availability| html | pdf |
    • 5.6.4. FinalCIF| html | pdf |
      • 5.6.4.1. Editing of data| html | pdf |
      • 5.6.4.2. Using templates| html | pdf |
      • 5.6.4.3. Saving data| html | pdf |
      • 5.6.4.4. Validation| html | pdf |
      • 5.6.4.5. Data import| html | pdf |
      • 5.6.4.6. CIF deposition| html | pdf |
      • 5.6.4.7. Implementation| html | pdf |
    • 5.6.5. Jmol and JSmol| html | pdf |
      • 5.6.5.1. Loading CIF data| html | pdf |
      • 5.6.5.2. Working with structured CIF data and metadata| html | pdf |
      • 5.6.5.3. Working with CIF-based symmetry information| html | pdf |
      • 5.6.5.4. Modifying CIF data| html | pdf |
      • 5.6.5.5. Exporting CIF data| html | pdf |
      • 5.6.5.6. Downloading and installing Jmol and JSmol| html | pdf |
      • 5.6.5.7. Concluding remarks| html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 5.6.2.1. General view of the synchronized publCIF plain-ASCII (`raw' CIF, on the left) and formatted (`preprint', right) editing windows, along with a context-sensitive mouse menu| html | pdf |
      • Fig. 5.6.3.1. Screenshot from enCIFer| html | pdf |
      • Fig. 5.6.3.2. Screenshot of the enCIFer 3D structure visualizer showing the rendering of the structure, including packing of the unit cell and ADPs| html | pdf |
      • Fig. 5.6.3.3. Screenshot from Mercury, showing bond information, including items such as bond type and cyclicity that have been calculated based on the imported CIF data| html | pdf |
      • Fig. 5.6.3.4. The morphology of CSD entry UREAXX73, calculated using the particle informatics tool VisualHabit Morphology in Mercury| html | pdf |
      • Fig. 5.6.4.1. Main window of FinalCIF| html | pdf |
      • Fig. 5.6.4.2. checkCIF results| html | pdf |
      • Fig. 5.6.5.1. A structure loaded using LOAD =aflowlib/62.77 PACKED| html | pdf |
      • Fig. 5.6.5.2. (a) A structure loaded using LOAD =aflowlib/10.2 PACKED; DRAW SPACEGROUP ALL illustrating the mirror planes, 2-fold axes, and inversion centres of the space group [P 2/m]| html | pdf |
      • Fig. 5.6.5.3. (a) A visualization of the symmetry operations of the layer group 22 ([c222]), indicating perpendicular 2 axes (short thin arrows, red in Jmol), a centring translation (diagonal arrow, yellow in Jmol), and intersecting [\overline{2}] axes (longer, fatter arrows, grey in Jmol)| html | pdf |