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Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over one million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. The CSD records bibliographic, chemical and crystallographic information for:organic molecules, metal-organic compounds whose 3D structures have been determined using X-ray diffraction, neutron diffraction. The CSD records results of: single crystal studies, powder diffraction studies which yield 3D atomic coordinate data for at least all non-H atoms. In some cases the CCDC is unable to obtain coordinates, and incomplete entries are archived to the CSD. The CSD includes crystal structure data arising from: publications in the open literature and Private Communications to the CSD (via direct data deposition). The CSD contains directly deposited data that are not available anywhere else, known as CSD Communications.
FactSage is a fully integrated Canadian thermochemical database system which couples proven software with self-consistent critically assessed thermodynamic data. It currently contains data on over 5000 chemical substances as well as solution databases representing over 1000 non-ideal multicomponent solutions (oxides, salts, sulfides, alloys, aqueous, etc.). FactSage is available for use with Windows.
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The most comprehensive database on fully determined inorganic crystal structures • Full structural data: cell parameters, atom positions for all entries, displacement parameters • Full bibliographic data: publication title, journal reference(s), author names • Full structure description: Structural formula, compositions, ANX formulae, structure types • High-quality data: extensive data evaluation and correction by senior experts • Web and PC based software solutions, data updated twice a year • 25+ years of serving the scientific community
Most or all of the features are no longer available via the CDS/DL website since provision of the EPSRC UK national Chemical Database Service has been taken over by the Royal Society of Chemistry from 1st January 2013. Daresbury now offers reduced database access, but CrystalWorks developments continue here. Some related features may be available via the RSC/CSD portal. For details of what is currently available on the CDS/DL website and also links to the RSC/CDS portal follow the link to the CDS/DL Homepage. // The service gives on-line access to a rich variety of quality databases in fields relating to chemistry. The CDS team also provides general support, training and advice.
Data products developed and distributed by the National Institute of Standards and Technology span multiple disciplines of research and are widely used in research and development programs by industry and academia. NIST's publicly available data sets showcase its committment to providing accurate, well-curated measurements of physical properties, exemplified by the Standard Reference Data program, as well as its committment to advancing basic research. In accordance with U.S. Government Open Data Policy and the NIST Plan for providing public access to the results of federally funded research data, NIST maintains a publicly accessible listing of available data, the NIST Public Dataset List (json). Additionally, these data are assigned a Digital Object Identifier (DOI) to increase the discovery and access to research output; these DOIs are registered with DataCite and provide globally unique persistent identifiers. The NIST Science Data Portal provides a user-friendly discovery and exploration tool for publically available datasets at NIST. This portal is designed and developed with data.gov Project Open Data standards and principles. The portal software is hosted in the usnistgov github repository.