The Crystal Structure Depot

The safe for inorganic crystal structures

With the digitization of the sciences, the importance of the information infrastructure as an enabler of research has grown immensely. The generation, storage, analysis, and visualization of research data requires efficient tools, processes, and systems.

With ICSD and the data repository FIZ Karlsruhe has begun very early to commit itself to storing, curating, and analyzing crystallographic research data.

The depot was established because it became obvious that many publications were lacking important information on crystal structures. Crystal are stored in the crystal structure depot which serves as a source of information for scientists who want to learn more about these crystals. 

Many renowned journals in the field of crystallography thus expressly invite their authors to deposit their published crystals structures with FIZ Karlsruhe. However, scientists may also use our crystal structure depot for data that have not been published.

This open access repository allows for free, sustainable storage of crystallographic data. It is now offered in collaboration with the CCDC.

One crystal structure depot for organic and inorganic chemistry

The Cambridge Crystallographic Data Centre (The CCDC) and FIZ Karlsruhe – Leibniz Institute for Information Infrastructure (FIZ Karlsruhe) are maintaining a common depot that for the first time delivers shared deposition and access services for crystallographic data across all domains of chemistry – including organic, inorganic and metal-organic structures. The resulting capability - to search over one million crystallographic structures and to deposit data for the Cambridge Structural Database (CSD) of CCDC and Inorganic Crystal Structure Database (ICSD) of FIZ Karlsruhe and their underlying CIF depots at a single source - benefits researchers and educators across the chemistry disciplines.

All existing expert data curation and publishing processes remain in place, ensuring that users will still have access to the high-quality data and advanced analysis capabilities on which they can depend.

Upon deposition, a Deposition Number and a DOI will be assigned to each fully defined structure for later reference in the publication. The data can then be downloaded free of charge from the common Crystal Structure Depot. Numerous search facilities will be offered. Structure information that has previously been stored in the depots, can still be found under the published depot number (the former CSD-number).

Standards yesterday and today

The depot at FIZ Karlsruhe was established about 30 years ago, i.e., already before Inorganic Crystal Structure Database (ICSD) was produced by FIZ Karlsruhe. In the beginning the deposition criteria were not clearly defined, so that both organic and inorganic crystal structures were deposited. Most entries contained information from German journals. The data were not standardized yet. Most structure data were sent on paper, in some cases even with additions made in handwriting. These data are still stored in FIZ Karlsruhe’s archive and are available at any time. 

A lot has changed over time. Today, all structure data are transferred electronically and deposited in a standardized format. The standard format is CIF (Crystallographic Information File) developed by the International Union of Crystallography (IUCr).