Download or read book Crystal Structure Refinement written by Regine Herbst-Irmer and published by Oxford University Press. This book was released on 2006-07-13 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Accompanying CD-ROM contains all the files necessary to reproduce the refinements covered in the text.
Download or read book Crystal Structure Refinement written by Peter Muller and published by OUP Oxford. This book was released on 2006-07-13 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Rietveld Refinement written by Robert E. Dinnebier and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Crystal Structure Determination written by Werner Massa and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Powder Diffraction written by Georg Will and published by Springer Science & Business Media. This book was released on 2006-01-26 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Crystal Structure Analysis written by Jenny Pickworth Glusker and published by OUP Oxford. This book was released on 2010-05-27 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Crystal Structure Analysis written by Alexander J Blake and published by Oxford University Press. This book was released on 2009-06-18 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Refinement of Hematite Crystal Structure written by and published by . This book was released on 1970 with total page 26 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Rietveld Method written by Robert Alan Young and published by International Union of Crystallography. This book was released on 1995 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Elements of Slow Neutron Scattering written by J. M. Carpenter and published by Cambridge University Press. This book was released on 2015-09-24 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive and up-to-date introduction to the fundamental theory and applications of slow-neutron scattering.
Download or read book The Weak Hydrogen Bond written by Gautam R. Desiraju and published by International Union of Crystal. This book was released on 2001 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: The weak or non-conventional hydrogen bond has been subject of intense scrutiny over recent years in several fields, in particular in structural chemistry, structural biology, and also in the pharmaceutical sciences. There is today a large body of experimental and theoretical evidenceconfirming that hydrogen bonds like C-H...O, N-H...pi, C-H...pi and even bonds like O-H...metal play distinctive roles in molecular recognition, guiding molecular association, and in determining molecular and supramolecular architectures. The relevant compound classes include organometalliccomplexes, organic and bio-organic systems, and also DNA and proteins. The book provides a comprehensive assessment of this interaction type, and is of interest to all those interested in structural and supramolecular science, including fields as crystal engineering and drug design.
Download or read book 21st Century Challenges in Chemical Crystallography I written by D. Michael P. Mingos and published by Springer Nature. This book was released on 2021-01-20 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding. The volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. Postgraduate students entering the field will benefit from a historical introduction to the subject and a description of those techniques which are currently used. Since X-ray crystallography is used so widely in modern chemistry it will serve to alert senior chemists to those developments which will become routine in coming decades. It will also be of interest to the broad community of computational chemists who study chemical systems.
Download or read book X ray Analysis and the Structure of Organic Molecules written by Jack D. Dunitz and published by Wiley-VCH. This book was released on 1995 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the second corrected reprint of â2X-Ray Analysisâ2, published in 1979 and consists of two parts. Part one is about Crystal Structure Analysis, part two deals with Molecular Structure. All the information in this volume is of considerable value especially to those engaged in, or about to embark upon, X-ray crystal structure analysis.
Download or read book Crystal Structure Analysis written by Jenny Pickworth Glusker and published by Oxford University Press. This book was released on 2010-05-27 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to explain why molecular structure can be determined by single-crystal diffraction of X rays. It is not an account of the practical procedural details, but rather an account of the underlying physical principles, and the kinds of experiments and methods of handling the experimental data that are used.
Download or read book Single Crystal Neutron Diffraction From Molecular Materials written by Chick C Wilson and published by World Scientific Publishing Company. This book was released on 2000-02-18 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique — the “why” — the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals — the “how” — followed by a detailed survey of past, present and future applications — the “what”. The coverage of both steady state and pulsed neutron sources and instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.
Download or read book Rietveld Refinement in the Characterization of Crystalline Materials written by Igor Djerdj and published by MDPI. This book was released on 2019-01-28 with total page 89 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Rietveld Refinement in the Characterization of Crystalline Materials" that was published in Crystals
Download or read book Crystal Structure Determination written by Werner Massa and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook gives a concise introduction to modern crystal structure determination, emphasising both its theoretical background and the way it is actually carried out. The theoretical sections are supported by many illustrations, and lay emphasis on a good understanding rather than rigorous mathematics. The most important data collection techniques, and the methods of data reduction, structure solution and refinement are discussed from a practical point of view. Many tips and insights help readers to recognise and avoid possible errors and traps, and to judge the quality of results. The second edition has been considerably updated, especially the chapter on experimental methods, which is now mainly concerned with modern data collection using area-detectors.
