Journal•ISSN: 2052-5206
Acta Crystallographica Section B-structural Science
John Wiley & Sons Ltd
About: Acta Crystallographica Section B-structural Science is an academic journal. The journal publishes majorly in the area(s): Crystal structure & Hydrogen bond. Over the lifetime, 3174 publications have been published receiving 120178 citations.
Papers published on a yearly basis
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TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.
Abstract: The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500000 crystal structures by the year 2010.
9,865 citations
8,158 citations
TL;DR: In this article, it is shown that there is a strong linear correlation between the parameters for bonds from cations to pairs of anions, and this correlation is used to develop an interpolation scheme that allows the estimation of bond-valence parameters for 969 pairs of atoms.
Abstract: Bond-valence parameters which relate bond valences and bond lengths have been derived for a large number of bonds. It is shown that there is a strong linear correlation between the parameters for bonds from cations to pairs of anions. This correlation is used to develop an interpolation scheme that allows the estimation of bond-valence parameters for 969 pairs of atoms. A complete listing of these parameters is given.
6,255 citations
TL;DR: Two new programs have been developed for searching the Cambridge Structural Database (CSD) and visualizing database entries: ConQuest and Mercury, a high-performance crystal-structure visualizer with extensive facilities for exploring networks of intermolecular contacts.
Abstract: Two new programs have been developed for searching the Cambridge Structural Database (CSD) and visualizing database entries: ConQuest and Mercury The former is a new search interface to the CSD, the latter is a high-performance crystal-structure visualizer with extensive facilities for exploring networks of intermolecular contacts Particular emphasis has been placed on making the programs as intuitive as possible Both ConQuest and Mercury run under Windows and various types of Unix, including Linux
2,689 citations
TL;DR: A method is presented based on graph theory for categorizing hydrogen-bond motifs in such a way that complex hydrogen- bond patterns can be disentangled, or decoded, systematically and consistently.
Abstract: A method is presented based on graph theory for categorizing hydrogen-bond motifs in such a way that complex hydrogen-bond patterns can be disentangled, or decoded, systematically and consistently. This method is based on viewing hydrogen-bond patterns topologically as if they were intertwined nets with molecules as the nodes and hydrogen bonds as the lines. Surprisingly, very few parameters are needed to define the hydrogen-bond motifs comprising these networks. The methods for making these assignments, and examples of their chemical utility are given.
2,221 citations