国際結晶学データ集 H巻:粉末解析<br>International Tables for Crystallography, Volume H : Powder Diffraction (Iucr Series. International Tables for Crystallography)

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国際結晶学データ集 H巻:粉末解析
International Tables for Crystallography, Volume H : Powder Diffraction (Iucr Series. International Tables for Crystallography)

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  • 製本 Hardcover:ハードカバー版/ページ数 944 p.
  • 言語 ENG
  • 商品コード 9781118416280
  • DDC分類 548

Full Description

Powder diffraction is the mostly widely used crystallographic method, with applications spanning all aspects of structural science. This new volume of International Tables for Crystallography covers all aspects of the technique with over 50 chapters written by experts in the field.

Consisting of seven parts, this volume:



Provides an overview of the principles of powder diffraction.
Discusses the radiation sources used for powder-diffraction studies, instrumentation, the use of different sample environments and methods of sample preparation.
Covers methodology, including data processing, indexing and reduction, whole-pattern modelling and quantitative analysis. An overview of the relevant crystallographic databases is also provided.
Focuses on structure determination (including real- and reciprocal-space methods and the maximum-entropy method), structure refinement and structure validation.
Discusses defects, texture and microstructure, including stress and strain, domain size and thin films.
Reviews the available software for powder diffraction.
Describes applications to many areas of industrial and academic importance, including macromolecules, minerals and mining, pharmaceuticals, ceramics, cement, superconductors, pigments, forensic science, archaeology, energy storage, petrochemicals and aluminium production.

Volume H is the key reference for all powder diffractionists from beginners to advanced practitioners and has been designed to be a practical volume without sacrificing rigour. Many examples of the powder-diffraction method are discussed in detail, and in several cases the data used in the examples are available for the reader to download.

More information on the series can be found at: https://it.iucr.org.

 

Contents

Part 1. Historical Introduction: Genesis of the Crystallographic Information File. Part 2. Concepts And Specifications: Specification of the STAR File.

Specification of the Crystallographic Information File.

Specification of the Crystallographic Binary File (CBF/imgCIF).

Specification of the Molecular Information File.

Specification of the core CIF dictionary definition language (DDL1).

Specification of a relational dictionary definition language (DDL2).

Part 3. CIF Data Definition And Classification: General considerations when defining a CIF data item.

Classification and use of core data.

Classification and use of powder diffraction data.

Classification and use of modulated and composite structures data.

Classification and use of electron density data.

Classification and use of macromolecular data.

Classification and use of image data. Classification and use of symmetry data.

Part 4. Data Dictionaries.

Core dictionary.

Powder dictionary.

Modulated and composite structures dictionary.

Electron density dictionary.

Macromolecular dictionary.Image dictionary.

Symmetry dictionary.Molecular Information File dictionary.

Molecular Information File dictionary. DDL2 dictionary.

Part 5. Applications: General considerations in programming CIF applications.

STAR File utilities.

Syntactic utilities for CIF: CIFtbx: Fortran tools for manipulating CIFs.

The use OF mmCIF architecture for PDB data management.

CBFlib: an ANSI C library for manipulating image data.

Small-molecule crystal structure publication using CIF.

Subject index.

Index of data names.

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