Crystal Structure Determination

Author: Werner Massa
Publisher: Springer Science & Business Media
ISBN: 3662064316
Format: PDF, ePub, Mobi
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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.

Crystal Structure Determination

Author: William Clegg
Publisher: Oxford University Press
ISBN: 9780198559016
Format: PDF, ePub
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This concise text describes the basic principles of crystal structure determination by X-ray diffraction and the application of these principles in practice. The technique is presented step-by-step and illustrated with a wide range of case studies, including the use of the most up-to-date equipment. Crystal Structure Determination explains how X-ray crystallography fits in with modern chemistry, why it is important, and what it can do, with the aim of enabling the reader to understand and assess structural results in books and research journals. There is additional coverage of related topics such as neutron diffraction and the application of computer databases. Mathematical treatment is kept at a relatively low level and is complemented by extensive illustrations and worked examples. This clear introduction to the topic will be an essential text for chemistry undergraduates. Other related science undergraduates (biochemists, environmental scientists, etc.) and postgraduate chemists will also find this book useful.

Theories and Techniques of Crystal Structure Determination

Author: Uri Shmueli
Publisher: Oxford University Press
ISBN: 019921350X
Format: PDF, ePub, Mobi
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The book is a detailed but concise exposition of crystal structure determination at a graduate level. Discussions range from geometrical principles of crystallography, through relevant experimental methods, to techniques of reliable and accurate determination of crystal structures.

Structure Determination by X ray Crystallography

Author: Mark Ladd
Publisher: Springer Science & Business Media
ISBN: 146143954X
Format: PDF, Kindle
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The advances in and applications of x-ray and neutron crystallography form the essence of this new edition of this classic textbook, while maintaining the overall plan of the book that has been well received in the academic community since the first edition in 1977. X-ray crystallography is a universal tool for studying molecular structure, and the complementary nature of neutron diffraction crystallography permits the location of atomic species in crystals which are not easily revealed by X-ray techniques alone, such as hydrogen atoms or other light atoms in the presence of heavier atoms. Thus, a chapter discussing the practice of neutron diffraction techniques, with examples, broadens the scope of the text in a highly desirable way. As with previous editions, the book contains problems to illustrate the work of each chapter, and detailed solutions are provided. Mathematical procedures related to the material of the main body of the book are not discussed in detail, but are quoted where needed with references to standard mathematical texts. To address the computational aspect of crystallography, the suite of computer programs from the fourth edition has been revised and expanded. The programs enable the reader to participate fully in many of the aspects of x-ray crystallography discussed in the book. In particular, the program system XRAY* is interactive, and enables the reader to follow through, at the monitor screen, the computational techniques involved in single-crystal structure determination, albeit in two dimensions, with the data sets provided. Exercises for students can be found in the book, and solutions are available to instructors.

Structure Determination from Powder Diffraction Data

Author: William I. F. David
Publisher: Oxford University Press on Demand
ISBN: 0198500912
Format: PDF, ePub, Mobi
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Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

Crystal Structure Determination

Author: H. Hauptman
Publisher: Springer
ISBN: 1468499548
Format: PDF, Mobi
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The central theme of this monograph is that the cosine seminvariants are the key to crystal structures. The cosine seminvariants are the cosines of those linear combinations of the phases (the so-called structure seminvariants) whose values, for a given functional form for the geometric structure factor, are uniquely determined by the crystal structure alone and are there fore independent of the choice of permissible origin. It follows that the cosine seminvariants themselves are uniquely determined, in general, by the observed magnitudes of the normalized structure factors. The values of the cosine seminvariants in turn lead unambiguously to the values of the individual phases and thus to the crystal structure by means of the E-map (Fourier synthesis). It is this property of the cosine seminvariants, that they serve to link the observed magnitudes with the desired phases of the normalized structure factors, which accounts for their importance and explains the emphasis which is here placed on their role.

Crystal Structure Determination and Spectral Characterization of Dipeptides with Metals

Author: Pradeepthi Ponnada
Publisher:
ISBN:
Format: PDF, ePub
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Proteins composed of peptides play a very important role in human life. Peptides complex with metals to perform various functions such as enzyme catalysts, oxygen carriers and anti tumor agents etc., Of all metals, transition metal copper complex was considered an area of interest because of its wide pharmaceutical applications and less toxicity. Characterization of these complexes using various crystallographic, spectral and thermal techniques gives a better view of the binding, interactions and few physical properties. Crystal structure studies through X-ray crystallography, spectral studies by Fluorescence, UV-Vis and NMR in addition to thermal properties by DSC were determined. Crystals of Ser-Glu dipeptide by itself were obtained and analyzed with X-ray crystallography. Binding of copper metal to dipeptide was estimated by using Fluorescence & UV-Vis spectroscopies and NMR studies, while melting point temperature of dipeptides was determined by solid state DSC. Results from the spectral studies showed that binding was possible with a transition metal like Cu2 but lack of packing energy or stability resulted in failure of crystallization of these complexes. Spectral studies also contributed to the revelation of possible binding sites on the dipeptides, which help in altering the confirmation of dipeptides that aid in novel drug design, by increasing stability and bioavailability and by decreasing the side effects. All these determinations followed by other techniques like stability test, dissolution test along with other pharmacological activity tests can be used to develop a better drug delivery system.