Structures - Crystallography

Crystal Structure Databases

The CDS provides databases containing crystal structure data on organic, organo-metallic and inorganic compounds as well as metals and alloys. They provide information on crystal structures that have lready been determined, and are a valuable source of model compounds for download.

These can provide a basis for modelling studies on new materials. In some cases you can conduct substructure and geometry searches and you can explore non-bonded interactions and measure bond angles and bond lengths. Graphics tools help you visualise the structure in 3D - as a component molecules or as full crystal packing units.

Major Components available

Cambridge Structural Database (CSD) - a comprehensive collection of small-molecule organic
and organometallic crystal structures

Inorganic Crystal Structure DataFile (ICSD) - inorganic structures - the companion file to the
Cambridge organic file

CrystMet - Crystal structure data for metals and alloys

Crystal Data Identification File (CDIF) - Crystal class and unit cell data for crystal structures.

Access to the data is via:

X-windows

ConQuest, etc. - search and display for the Cambridge database
Mogul. - knowledge based of bonded interaction extracted from the
Cambridge database
PeakQuest. - peak searching for powder diffraction data

Web Browser

CrystalWeb & CrystalWorks - bibliographic, cell data, reduced cell and
basic formula searching of CSD, ICSD and CrystMet
ICSD on the Web - alternative access to the ICSD
IsoStar - knowledge base of experimental and theoretical information on
non-bonded interactions