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[en] A topical review is presented of the rapidly developing interest in and storage options for the preservation and reuse of raw data within the scientific domain of the IUCr and its Commissions, each of which operates within a great diversity of instrumentation. A résumé is included of the case for raw diffraction data deposition. An overall context is set by highlighting the initiatives of science policy makers towards an 'Open Science' model within which crystallographers will increasingly work in the future; this will bring new funding opportunities but also new codes of procedure within open science frameworks. Skills education and training for crystallographers will need to be expanded. Overall, there are now the means and the organization for the preservation of raw crystallographic diffraction data via different types of archive, such as at universities, discipline-specific repositories (Integrated Resource for Reproducibility in Macromolecular Crystallography, Structural Biology Data Grid), general public data repositories (Zenodo, ResearchGate) and centralized neutron and X-ray facilities. Formulation of improved metadata descriptors for the raw data types of each of the IUCr Commissions is in progress; some detailed examples are provided. Lastly, a number of specific case studies are presented, including an example research thread that provides complete open access to raw data.
[en] The most recent surge of innovations that have simplified and streamlined the process of determining macromolecular structures by crystallography owes much to the efforts of the structural genomics community. However, this was only the last step in a long evolution that saw the metamorphosis of crystallography from an heroic effort that involved years of dedication and skill into a straightforward measurement that is occasionally almost trivial. Many of the steps in this remarkable odyssey involved reducing the physical labor that is demanded of experimenters in the field. Other steps reduced the technical expertise required for conducting those experiments.
[en] The conclusions about the wolfeite mineral monocrystal study (Fe,Mn)2 (PO4) (OH), from the Bela Vista pigmatite, Minas Gerais State were described. Reticular Parameters were determined and through the reflection levels analysis the space group was confirmed. (L.M.J.)
[pt]Relatam-se, nesta comunicacao, as conclusoes a que se chegou atraves do estudo de mono-cristal do mineral wolfeita, (Fe, Mn)2 (PO4) (OH), proveniente do pegmatito de Bela Vista, Estado de Minas Gerais. Foram determinados os parametros reticulares e, atraves da analise dos indices das reflexoes presentes nos diversos niveis reciprocos fotografados, confirmou-se o grupo espacial citado na literatura. (Autor)
[en] Nanotubular materials inspired by crystalline diborides such as AlB2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in order to stabilize nanotubular Al-B systems, is investigated using density-functional calculations for prototype systems. The optimized tubular prototypes are found to be competitive in energy with their bulk crystalline counterparts. All of the tubular Al-B systems investigated are calculated to be metallic
[en] We have produced nanotube-in-oil suspensions and measured their effective thermal conductivity. The measured thermal conductivity is anomalously greater than theoretical predictions and is nonlinear with nanotube loadings. The anomalous phenomena show the fundamental limits of conventional heat conduction models for solid/liquid suspensions. We have suggested physical concepts for understanding the anomalous thermal behavior of nanotube suspensions. In comparison with other nanostructured materials dispersed in fluids, the nanotubes provide the highest thermal conductivity enhancement, opening the door to a wide range of nanotube applications