International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001033

Chapter 7.1. Chemical crystallography databases

Contents

  • Chemical crystallography databases | html | pdf | chapter contents |
    Ian J. Bruno, Clare A. Tovee, Suzanna C. Ward, Matthew P. Lightfoot, Saulius Gražulis, Stephan Rühl, Annett Steudel, Silke Rehme, Soorya N. Kabekkodu, Jon Gabirondo-López, Emre S. Tasci and Gotzon Madariaga
    • 7.1.1. Introduction| html | pdf |
      • 7.1.1.1. Validation of input entries| html | pdf |
      • 7.1.1.2. Error detection| html | pdf |
      • 7.1.1.3. Error correction| html | pdf |
      • 7.1.1.4. Supplementary data| html | pdf |
    • 7.1.2. The Cambridge Structural Database| html | pdf |
      • 7.1.2.1. Database entry lifecycle| html | pdf |
        • 7.1.2.1.1. Brief historical perspective| html | pdf |
        • 7.1.2.1.2. State of play today| html | pdf |
      • 7.1.2.2. Validation of CIF and crystallography| html | pdf |
      • 7.1.2.3. Bridging crystallography and chemistry to enable re-use| html | pdf |
      • 7.1.2.4. Interoperability and extensibility| html | pdf |
    • 7.1.3. The Crystallography Open Database| html | pdf |
      • 7.1.3.1. The CIF framework in the COD| html | pdf |
        • 7.1.3.1.1. CIF use for data harvesting| html | pdf |
        • 7.1.3.1.2. CIF use for data storage| html | pdf |
          • 7.1.3.1.2.1. COD data dissemination| html | pdf |
          • 7.1.3.1.2.2. COD CIF dictionaries| html | pdf |
      • 7.1.3.2. COD data| html | pdf |
        • 7.1.3.2.1. COD data handling| html | pdf |
          • 7.1.3.2.1.1. | html | pdf |
          • 7.1.3.2.1.2. | html | pdf |
          • 7.1.3.2.1.3. COD data deposition process| html | pdf |
        • 7.1.3.2.2. COD record contents| html | pdf |
        • 7.1.3.2.3. Original measurement data| html | pdf |
      • 7.1.3.3. COD cooperation with external databases| html | pdf |
        • 7.1.3.3.1. COD links to diffraction images and other resources| html | pdf |
      • 7.1.3.4. COD as a long-term data storage| html | pdf |
      • 7.1.3.5. COD derived data| html | pdf |
      • 7.1.3.6. CIF-based approaches in related sciences| html | pdf |
      • 7.1.3.7. Concluding remarks| html | pdf |
    • 7.1.4. The Inorganic Crystal Structure Database| html | pdf |
      • 7.1.4.1. Scope of ICSD| html | pdf |
      • 7.1.4.2. Data sources| html | pdf |
      • 7.1.4.3. Bibliographic data| html | pdf |
      • 7.1.4.4. Data acquisition| html | pdf |
      • 7.1.4.5. Data validation| html | pdf |
      • 7.1.4.6. Concluding remarks| html | pdf |
    • 7.1.5. The Powder Diffraction File| html | pdf |
      • 7.1.5.1. Historical context| html | pdf |
      • 7.1.5.2. Database development| html | pdf |
      • 7.1.5.3. Data curation| html | pdf |
        • 7.1.5.3.1. Quality mark and database status| html | pdf |
        • 7.1.5.3.2. Raw data archiving| html | pdf |
        • 7.1.5.3.3. Subfiles| html | pdf |
        • 7.1.5.3.4. Structural classifications| html | pdf |
      • 7.1.5.4. Applications| html | pdf |
    • 7.1.6. The Bilbao Modulated Structures Database| html | pdf |
      • 7.1.6.1. Rationale| html | pdf |
      • 7.1.6.2. Public site| html | pdf |
      • 7.1.6.3. Administration site| html | pdf |
      • 7.1.6.4. Implementation| html | pdf |
      • 7.1.6.5. A specific application: B-IncStrDB| html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 7.1.2.1. (a) Standard format of a validation reply form (VRF)| html | pdf |
      • Fig. 7.1.2.2. Distribution of chemical property descriptors within 950 000 CIFs deposited at the CCDC up until 2022| html | pdf |
      • Fig. 7.1.3.1. COD query possibilities with examples| html | pdf |
      • Fig. 7.1.3.2. COD data citation examples| html | pdf |
      • Fig. 7.1.5.1. (a) Early PDF card| html | pdf |
      • Fig. 7.1.5.2. Announcement of availability of the PDF on magnetic tape, as printed in Journal of Chemical Education, Vol| html | pdf |
      • Fig. 7.1.5.3. Growth of the PDF in the time period 1941–2023| html | pdf |
      • Fig. 7.1.5.4. General overview of curated data in the Powder Diffraction File| html | pdf |
      • Fig. 7.1.5.5. A schematic view of the Quality Mark (QM) assignment process| html | pdf |
      • Fig. 7.1.5.6. PXRD pattern of cellulose triacetate I| html | pdf |
      • Fig. 7.1.5.7. Subfiles: classification into various categories based on chemistry, properties and application| html | pdf |
      • Fig. 7.1.6.1. The public web site of the Bilbao Modulated Structures Database| html | pdf |
      • Fig. 7.1.6.2. The administration web site for the Bilbao Modulated Structures Database allows site managers to modify the scope and layout of the public interface to the database| html | pdf |
      • Fig. 7.1.6.3. Visualization tools in the public web site of the Bilbao Modulated Structures Database| html | pdf |
    • Tables
      • Table 7.1.4.1. Information stored for an ICSD entry| html | pdf |
      • Table 7.1.4.2. Validation tests to check the plausibility of input values for ICSD entries| html | pdf |
      • Table 7.1.4.3. Warnings and comments generated from plausibility tests| html | pdf |
      • Table 7.1.5.1. Description of database status| html | pdf |
      • Table 7.1.5.2. Subfiles in the 2023 release of the Powder Diffraction File, classified into various categories based on chemistry, properties and application| html | pdf |