New software for statistical analysis of Cambridge Structural Database data

Abstract

A collection of new software tools is presented for the analysis of geometrical, chemical and crystallographic data from the Cambridge Structural Database (CSD). This software supersedes the program Vista. The new functionality is integrated into the program Mercury in order to provide statistical, charting and plotting options alongside three-dimensional structural visualization and analysis. The integration also permits immediate access to other information about specific CSD entries through the Mercury framework, a common requirement in CSD data analyses. In addition, the new software includes a range of more advanced features focused towards structural analysis such as principal components analysis, cone-angle correction in hydrogen-bond analyses and the ability to deal with topological symmetry that may be exhibited in molecular search fragments.

Die Cambridge Structural Database: Rückblick und Vorausschau

“…Mercury enthält außerdem Module für die Analyse von mittels ConQuest gewonnener geometrischer Daten. [25] Das CSD-System beinhaltet zwei ausführliche Informationsdatenbanken. Mogul [26a] Abbildung 2.…”

Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory

“…Only the 1.8-25.0 • portion of the pattern was included in the refinement (d min = 0.955 Å). All non-H bond distances and angles were subjected to restraints, based on a Mercury/Mogul Geometry Check [24,25]. The Mogul average and standard deviation for each quantity were used as the restraint parameters.…”

Distortions and Deformations of Metaled Meso-Substituted and Unsubstituted Porphyrins and Derivatives in Crystal Structures

“…The Cambridge Structural Database (CSD) is the international standard repository for small-molecule and metal-organic crystal structures and is curated by the Cambridge Crystallographic Data Centre (CCDC) [21] [22]. There are now more than 715,000 structures archived in the CSD.…”

“…Chemical knowledge extracted from the CSD is applicable to many areas of the chemical and physical sciences, especially pharmaceutical drug discovery, materials design, and drug development and formulation. The CSD is frequently used for statistical analysis of intramolecular and intermolecular geometric structural parameters as well as other data types such as space group, colour, morphology and unitcell dimensions [22] [23].…”