Chemical & Biomolecular Engineering: Special Subjects

This approach builds bridges between chemistry, biology, and engineering by scaling up precise nanoscale methods from the lab to the industrial manufacturing scale.

It continues to serve as a non-profit advisory body to the public at large.

The CSD contains X-ray and neutron diffraction analyses of carbon-containing molecules having up to 1000 atoms (including hydrogens):

* Organics
* Compounds of the main group elements
* Organometallics
* Metal complexes

The CSD covers peptides of up to 24 residues; higher oligomers are covered by the Protein Data Bank.

The CSD covers mono-, di- and tri-nucleotides; higher oligomers are covered by the Nucleic Acids Database.

There is a small overlap between the CSD and the Inorganic Crystal Structure Database (ICSD) in the area of molecular inorganics. Information on other metal-containing structures can also be found in the Metals and Alloys Crystallographic Database (CRYSTMET).

This is the inorganic counterpart of the Cambridge Structural Database (Bergerhoff, Hundt, Sievers and Brown, J.Chem.Inf.Comput.Sci., 23, 66, 1983). The ICSD is produced by FIZ Karlsruhe, D-7514 Eggenstein-Leopoldshafen, Germany, in conjunction with the National Institute of Standards and Technology, U.S.A.

The data for each pattern are presented in the form of tables of characteristic interplanar spacings and the corresponding relative intensities. Miller indices and other supplemental data, such as crystal system, density, or cell information, are also included when known.
Additional tutorials and help for Powder Diffraction Files - PDF-4:
When you run the PDF database, you can click Help > Help Contents to see the help file and learn the basic mechanics of the database features.
In addition to that, there are some videos on the ICDD YouTube page that may be helpful:
• 2021 PDF-4+ Database Demonstration
• Navigating a Powder Diffraction File (PDF) Entry
• Advantages of Using PDF-4+

We also have some tutorials (in PDF format) on the ICDD website that may be helpful:
• 2022 PDF-4+ Tools & Searches
• Sort, Order and Graph Data
• Digital Pattern Simulations

The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.

The data for each pattern are presented in the form of tables of characteristic interplanar spacings and the corresponding relative intensities. Miller indices and other supplemental data, such as crystal system, density, or cell information, are also included when known.

To reference this website in a publication, we suggest something like:
Ch. Baerlocher and L.B. McCusker, Database of Zeolite Structures: http://www.iza-structure.org/databases/

Resulting from a critical evaluation of the published literature, the database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines.