An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical…
Crystallography
In this subdiscipline:
5,847 papers
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The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module, which allows highly…
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The purpose of this article is to teach non-initiated persons, primarily structural biologists, how to interpret the information contained in the fundamental Volume A of International Tables for Crystallography (ITA).
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This paper reports on the current status of structure validation in chemical crystallography.
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The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures. In this way, many errors in published papers can be avoided. The validation software generates a set of ALERTS…
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New software, OLEX2, has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-oriented and fully comprehensive graphical user interface for structure…
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Fundamental notions concerning absolute structure and absolute configuration, and their determination from single-crystal diffraction measurements, are presented and reviewed. A glossary of terms with definitions useful in this field is provided.…
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A description is given of a maximum-likelihood approach to absolute structure determinations of biologically active molecules.
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Reactions of free-base tetra(4-carboxyphenyl)porphyrin (H2L) with lanthanide ions as Pr3+, Dy3+, and Nd3+ led to open metal-org. framework solids sustained by polynuclear metal-carboxylate clusters. Their three-dimensional structures were…
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Following the interest generated by two previous blind tests of crystal structure prediction (CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted by the Cambridge Crystallographic Data Centre. A range of methodologies used…
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Most modern small-molecule refinement programs are based on similar algorithms. Details of these methods are scattered through the literature, sometimes in books that are no longer in print and usually in mathematical detail that makes them…
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The behavior of Roger's h parameter (1981) for enantiomorph-polarity estn. is examd. theor. and exptl. on simulated intensity data for 7 well-assorted compds. An alternative parameter x, based on incoherent scattering from twin components related by…
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The literature and unpublished work have been searched for examples of small molecule single crystal compression studies, for which 13 such studies have been found. These pressure series have been analysed using Hirshfeld surfaces in order to…
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Analysis of 50 Crystal Structures Containing Carbamazepine Using the Materials Module of Mercury CSDA set of 50 crystal structures containing the molecule carbamazepine (CBZ) have been analyzed using the Materials module within Mercury CSD 2.0. The similarity relationships between all 50 structures were determined based on the analysis of packing…
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In the title mol-ecule, C(11)H(16)NO(6)P, the nitro group is twisted out of the mean plane of the benzene ring at 29.91(3). The two ethyl groups are disordered between two orientations in the ratios 0.784(7)/0.216(7) and 0.733(6)/0.267(6).…
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Bond-length and bond-angle parameters are derived from a statistical survey of X-ray structures of small compounds from the Cambridge Structural Database. The side chains of the common amino acids and the polypeptide backbone were represented by…
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The one-word answer to the title question is still No, although at certain levels of discussion a Maybe, or even a conditional Yes, may be entertained as possible responses.
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Over the last 20 years, the number of publications outlining the advances in design strategies, growing techniques, and characterization of cocrystals has continued to increase significantly within the crystal engineering field. However, only within…
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Tibor Koritsanszky received his degrees from Eötvös Loránd University, Budapest (M.Sc. in Chemistry), and from the Free University of Berlin (Doc. Rer. Nat.). He worked as a Research Scientist for the Central Research Institute
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An extensive study and anal. of the concepts, classification, presentation, and nomenclature of chirality and lack of chirality in crystal structures and their constituents is presented. Oriented crystal structures are classified. The chirality…
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