Crystallography Reviews 

About: Crystallography Reviews is an academic journal published by Taylor & Francis. The journal publishes majorly in the area(s): Diffraction & Chemistry. It has an ISSN identifier of 0889-311X. Over the lifetime, 309 publications have been published receiving 6489 citations.

The Inorganic Crystal Structure Database (ICSD)—Present and Future

Abstract: The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of crystal structure entries for inorganic materials. ICSD is produced by Fachinformationszentrum Karlsruhe, Germany, and the National Institute of Standards and Technology, US. The WWW interface is developed in cooperation with the Institut Laue-Langevin, Grenoble. The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. ICSD includes records of all inorganic crystal structures with atomic coordinates published since 1913. The data base contains 70 102 records as of July 2003. All data are recorded by experts and are checked several times. Apart from updating, data integrity and completeness are important objectives. Incorporation of missing structures, evaluation and correction of data, with the help of authors, users and experts are ongoing activities. This review article gives an overview of the product portfolio and the current activities.

Data Reduction and Error Analysis for Accurate Single Crystal Diffraction Intensities

Abstract: Principles and procedures of diffraction data processing are described. Reflection integration limits are obtained from a least squares analysis of peak profile widths, based on the principles of convolution synthesis of peak profiles. An approximate, empirical thermal diffuse scattering correction is obtained from a least squares analysis of thermal diffuse scattering (TDS) intensity estimates, based on fitting intersecting straight lines to the background profile near the peak limits. Time-dependent scaling according to standard reference reflection intensities is based on least squares fitted scaling polynomials and may be weighted by anisotropic, intensity-dependent or scattering-angle-dependent factors. Inter-set scaling of data subsets and averaging of replicate and equivalent measurements, which includes several criteria for detecting and rejecting outlier measurements, provide a basis for a bivariate analysis of variance on F2 0 and (sin θ)/λ. Error analysis at each stage of the data proc...

Voronoi–dirichlet polyhedra in crystal chemistry: theory and applications

Abstract: This review is devoted to the new three-dimensional geometrical methods of crystallochemical analysis based on the Voronoi–Dirichlet partition of crystal space. It is emphasized that the model of an atom in the crystal field as its Voronoi–Dirichlet polyhedron seems to be in many cases of interest in crystal chemistry, and satisfactorily reflects the form of an atomic domain. Moreover, the Voronoi–Dirichlet approach becomes not only a particular and very limited method of crystallochemical analysis, but also a universal model of crystal structure representation on the level of its geometrical description. E-mail: blatov@ssu.samara.ru The scope of the review is restricted to only crystallochemical applications of the Voronoi–Dirichlet partition. In the first part, the physical meaning of the basic parameters of atomic Voronoi–Dirichlet polyhedron is considered; some crystallochemical regularities are discussed following the Voronoi–Dirichlet model of an atom. The correctness and restrictions of the model a...

Practical suggestions for better crystal structures

Abstract: X-ray crystallography is one of the most popular analytical methods, and with the advent of area detectors in the 1990s single crystal X-ray structure determination has become commonplace. Initially, the method was reserved for the expert, but hard- and software improvements of the last couple of decades have enabled scientists who are not formally trained in crystallography to determine crystal structures as well. This has led to an explosion of the number of crystal structures and, unfortunately, also of the number of incorrect structures submitted to scientific journals. It is evident that (semi)automated structure determination works only for routine structures. In more complex cases, such as structures with disorders, pseudo-symmetry or twinning, crystallographic knowledge, refinement skills and experience are still vital for obtaining high-quality, publication-grade crystal structures. This article is meant to offer a few suggestions to scientists who are using crystallography as part of their resea...

C[sbnd]H[sbnd]O Hydrogen Bonding in Crystals

Abstract: An overview is given on C-H-O hydrogen bonding in the solid state Following a short survey of the early literature, the general properties of C-H-O bonding are discussed The structural characteristics and some physical consequences of C-H-O bonds are described A number of special systems are discussed in greater detail; these include water acceptors, inclusion complexes, and some biological structures