Chemistry and Chemical Engineering: Crystallography
Covers key library resources for chemists and chemical engineers who want to search bibliographic terms, chemical structures, chemical reactions, and physical properties or numeric data. Also includes software and collaborative tools as well as methods t
Crystallography resources
Featured handbook
International tables for crystallography by Publication Date: 1984-present“International Tables for Crystallography is the definitive resource and reference work for crystallography and structural science. The online version of International Tables for Crystallography provides access to a fully interactive symmetry database and all nine volumes in the series in pdf and richly linked html format. The following content is available online: Symmetry database; Volume A: Space-group symmetry, 6e; Volume A1: Symmetry relations between space groups, 2e; Volume B: Reciprocal space, 3e; Volume C: Mathematical, physical and chemical tables, 3e; Volume D: Physical properties of crystals, 2e; Volume E: Subperiodic groups, 2e; Volume F: Crystallography of biological macromolecules, 2e; Volume G: Definition and exchange of crystallographic data; and Volume H: Powder Diffraction.” (publisher’s description)
Crystallography databases
In addition to the resources below, crystallographic information is included in the major databases: Reaxys, SciFinder, and SpringerMaterials.
- WebCSDWeb interface to Cambridge Structural Database (CSD) without the need to install client software. Contains published crystallographic data on organic, organometallic, and metal complex structures whose 3D structures have been determined using X-ray diffraction or neutron diffraction. Perform similarity structures searches. Updated weekly.
- CSD-EnterpriseCSD-Enterprise includes everything in the CSD-System, CSD-Discovery (plus CSD-CrossMiner), and CSD-Materials, software and application data for the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures. CSD-CrossMiner allows crystal structure databases such as the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB) to be simultaneously searched in terms of pharmacophore queries.
- ICSDICSD is the world’s largest database for fully identified inorganic crystal structures. It is produced by FIZ Karlsruhe and currently contains about 185,000 crystal structures. Updates are made twice a year (in spring and in fall) with data taken from scientific journals and other sources. About 6,000 structures are added to ICSD each year. The oldest records date back to the year 1913.
- Worldwide protein data bank"Since 1971, the Protein Data Bank archive (PDB) has served as the single repository of information about the 3D structures of proteins, nucleic acids, and complex assemblies. The Worldwide PDB (wwPDB) organization manages the PDB archive and ensures that the PDB is freely and publicly available to the global community."
- Crystallography open database"Open-access collection of crystal structures of organic, inorganic, metal-organics compounds and minerals, excluding biopolymers." (website description)
- Organic materials database"Organic materials database (OMDB) is created and maintained by the research group at Nordita (Stockholm, Sweden) as a part of the research on Dirac materials. OMDB focus is on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density functional theory for the 6686 crystal structures contained in the Crystallography Open Database. This database is a tool to be used in guided materials search and discovery. OMDB web interface allows for identifying materials with certain target band structure properties specified by the user."
Crystallographic data exchange standard & software
Crystallographic Information Framework (CIF)"The International Union of Crystallography is the sponsor of the Crystallographic Information Framework, a standard for information interchange in crystallography. The acronym CIF is used both for the Crystallographic Information File, the data exchange standard file format of Hall, Allen & Brown (1991) (see Documentation), and for the Crystallographic Information Framework, a broader system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, Crystallographic Information File and XML." (publisher's description)- CrystalMaker software"CrystalMaker is a software package for building, displaying, manipulating and animating crystal and molecular structures. Features photo-realistic graphics and 3D visualization. Screen tools provide real-time structure rotation, scaling, selection and measurement, whilst the Overview window lets you browse multiple structures, keep track of your undo states, or assemble multi-frame animations." (publisher's description)
- CSD-EnterpriseCSD-Enterprise includes everything in the CSD-System, CSD-Discovery (plus CSD-CrossMiner), and CSD-Materials, software and application data for the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures. CSD-CrossMiner allows crystal structure databases such as the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB) to be simultaneously searched in terms of pharmacophore queries.