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Author: Regine Herbst-Irmer
Publisher: Oxford University Press
Published: 2006-07-13
Total Pages: 232
ISBN-13: 0198570767
DOWNLOAD EBOOK →Accompanying CD-ROM contains all the files necessary to reproduce the refinements covered in the text.
Author: Peter Muller
Publisher: OUP Oxford
Published: 2006-07-13
Total Pages: 232
ISBN-13: 019152476X
DOWNLOAD EBOOK →Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.
Author: Robert E. Dinnebier
Publisher: Walter de Gruyter GmbH & Co KG
Published: 2018-12-17
Total Pages: 347
ISBN-13: 3110461382
DOWNLOAD EBOOK →Almost 50 years have passed since the famous papers of Hugo Rietveld from the late sixties where he describes a method for the refinement of crystal structures from neutron powder diffraction data. Soon after, the potential of the method for laboratory X-ray powder diffraction was discovered. Although the method is now widely accepted, there are still many pitfalls in the theoretical understanding and in practical daily use. This book closes the gap with a theoretical introduction for each chapter followed by a practical approach.The flexible macro type language of the Topas Rietveld software can be considered as the defacto standard.
Author: Werner Massa
Publisher: Springer Science & Business Media
Published: 2013-03-09
Total Pages: 210
ISBN-13: 3662042487
DOWNLOAD EBOOK →A concise introduction to modern crystal structure determination, emphasizing both the crystallographic background and the successive practical steps. In the theoretical sections, more importance is attached to a good understanding, than to a rigorous mathematical treatment. The most important measuring techniques, including the use of modern area detectors, and the methods of data reduction, structure solution and refinement are discussed from a practical point of view. Special emphasis is put on the ability to recognize and avoid possible errors and traps, and to judge the quality of results.
Author: Georg Will
Publisher: Springer Science & Business Media
Published: 2006-01-26
Total Pages: 232
ISBN-13: 3540279865
DOWNLOAD EBOOK →Crystal structure analysis from powder diffraction data has attracted considerable and ever growing interest in the last decades. X-ray powder diffraction is best known for phase analysis (Hanawalt files) dating back to the 30s. In the late 60s the inherent potential of powder diffraction for crystallographic problems was realized and scientists developed methods for using powder diffraction data at first only for the refinement of crystal structures. With the development of ever growing computer power profile fitting and pattern decomposition allowed to extract individual intensities from overlapping diffraction peaks opening the way to many other applications, especially to ab initio structure determination. Powder diffraction today is used in X-ray and neutron diffraction, where it is a powerful method in neutron diffraction for the determination of magnetic structures. In the last decade the interest has dramatically improved. There is hardly any field of crystallography where the Rietveld, or full pattern method has not been tried with quantitative phase analysis the most important recent application.
Author: Jenny Pickworth Glusker
Publisher: OUP Oxford
Published: 2010-05-27
Total Pages: 304
ISBN-13: 0191604240
DOWNLOAD EBOOK →This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part 1 deals with the nature of the crystalline state, diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with the techniques for refining the approximate structure to the degree warranted by the experimental data. It also describes the many types of information that can be learned by modern crystal structure analysis. There is a glossary of terms used and several appendixes to which most of the mathematical details have been relegated.
Author: Alexander J Blake
Publisher: Oxford University Press
Published: 2009-06-18
Total Pages: 406
ISBN-13: 019921946X
DOWNLOAD EBOOK →By choosing an approach that avoids undue emphasis on the mathematics involved, this book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results.
Author: Robert Alan Young
Publisher: International Union of Crystallography
Published: 1995
Total Pages: 316
ISBN-13:
DOWNLOAD EBOOK →The Rietveld method is a powerful and relatively new method for extracting detailed crystal structural information from X-ray and neutron powder diffraction data. Since then structural details dictate much of the physical and chemical attributes of materials, knowledge of them is crucial toour understanding of those properties and our ability to manipulate them. Since most materials of technological interest are not available as single crystals but often are available only in polycrystalline or powder form, the Rietveld method has become very important and is now widely used in allbranches of science that deal with materials at the atomic level.
Author: J. M. Carpenter
Publisher: Cambridge University Press
Published: 2015-09-24
Total Pages: 539
ISBN-13: 0521857813
DOWNLOAD EBOOK →This book provides a comprehensive and up-to-date introduction to the fundamental theory and applications of slow-neutron scattering.
