International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001030

Chapter 6.1. Small-molecule crystal structure publication using CIF

Contents

  • Small-molecule crystal structure publication using CIF | html | pdf | chapter contents |
    Peter R. Strickland, Michael A. Hoyland and Brian McMahon
    • 6.1.1. Introduction| html | pdf |
    • 6.1.2. Direct publication from CIF: IUCrData as a case study| html | pdf |
    • 6.1.3. Desirable information in a reported structure| html | pdf |
      • 6.1.3.1. Crystal data| html | pdf |
      • 6.1.3.2. Experimental metadata| html | pdf |
      • 6.1.3.3. Structure solution and refinement| html | pdf |
      • 6.1.3.4. Processed experimental data| html | pdf |
      • 6.1.3.5. Derived structural data| html | pdf |
    • 6.1.4. Automated validation of structures by checkCIF| html | pdf |
    • 6.1.5. Concluding remarks| html | pdf |
      • 6.1.5.1. Future prospects| html | pdf |
    • Appendix 6.1.1. Data validation tests for single-crystal structures using checkCIF| html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 6.1.2.1. Typical publication workflow of a complete CIF article submission to an IUCr journal| html | pdf |
      • Fig. 6.1.3.1. The experimental table in an article by Nazarov et al| html | pdf |
      • Fig. 6.1.3.2. Dynamic visualization of geometry parameters listed in supporting information| html | pdf |
      • Fig. 6.1.4.1. Extracts from a checkCIF report for a `publication check' on a CIF to be submitted to an IUCr journal| html | pdf |
    • Tables
      • Table 6.1.1.1. Specific items to be described in an Acta Crystallographica Section C structure report of the late 1980s| html | pdf |
      • Table 6.1.2.1. Data items used to embed the text of an article within a CIF| html | pdf |
      • Table 6.1.3.1. Data items used to characterize the crystal used| html | pdf |
      • Table 6.1.3.2. Data items for describing the main features of a diffraction experiment| html | pdf |
      • Table 6.1.3.3. Data items used to describe the structure solution and refinement strategies| html | pdf |
      • Table 6.1.3.4. Data items used to list structure factors for a single-crystal structure determination| html | pdf |
      • Table 6.1.3.5. Data items used that describe individual atoms in the derived structural model| html | pdf |
      • Table 6.1.3.6. Data items used that describe the derived structural model| html | pdf |
      • Table A6.1.1.1. List of data-validation tests applied by checkCIF routines that do not use PLATON| html | pdf |
      • Table A6.1.1.2. PLATON tests omitted or modified by checkCIF| html | pdf |
      • Table A6.1.1.3. Data-validation tests supported by PLATON (Spek, 2003)| html | pdf |