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Macromolecular Crystallization and Crystal Perfection

Naomi E. Chayen, John R. Helliwell, and Edward H. Snell

Published in print:
2010
Published Online:
May 2010
ISBN:
9780199213252
eISBN:
9780191707575
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199213252.001.0001
Subject:
Physics, Crystallography: Physics

Structural crystallography provides key information to understand the mechanism involved for biological processes. The technique requires high‐quality crystals. The book Macromolecular ... More


Powder diffraction

John Evans

in Crystal Structure Analysis: Principles and Practice

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199219469
eISBN:
9780191722516
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199219469.003.0017
Subject:
Physics, Crystallography: Physics

Powder diffraction is complementary to the book's main technique of single-crystal diffraction; it can provide a check on purity and homogeneity of samples, and may be the only possible approach for ... More


The X‐ray laser and the single molecule — no crystal needed?

Naomi E. Chayen, John R. Helliwell, and Edward H. Snell

in Macromolecular Crystallization and Crystal Perfection

Published in print:
2010
Published Online:
May 2010
ISBN:
9780199213252
eISBN:
9780191707575
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199213252.003.0019
Subject:
Physics, Crystallography: Physics

Major increases in brightness are anticipated with the upcoming coherent X‐ray lasers. Extrapolation suggests that a single macromolecule ‘sample’ may be sufficient to generate a measurable X‐ray ... More


Neutorn powder diffraction

Richard M. Ibberson and William I.F. David

in Structure Determination from Powder Diffraction Data

Published in print:
2006
Published Online:
January 2010
ISBN:
9780199205530
eISBN:
9780191718076
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199205530.003.0005
Subject:
Physics, Condensed Matter Physics / Materials

There is an old adage in powder diffraction that ‘neutrons’ are for structure refinement only, whilst X-rays are for structure determination. This chapter reviews the technique of neutron powder ... More


Simulating experimental data

Reinhard B. Neder and Thomas Proffen

in Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS

Published in print:
2008
Published Online:
September 2008
ISBN:
9780199233694
eISBN:
9780191715563
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199233694.003.0004
Subject:
Physics, Crystallography: Physics

In most cases, simulations of disordered materials are performed to understand experimental observations, in this case diffraction data. This chapter discusses the calculation of several experimental ... More


Structure Determination from Powder Diffraction Data

W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher (eds)

Published in print:
2006
Published Online:
January 2010
ISBN:
9780199205530
eISBN:
9780191718076
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199205530.001.0001
Subject:
Physics, Condensed Matter Physics / Materials

The art of solving a structure from powder diffraction data has developed rapidly over the last ten years to the point where numerous crystal structures, both organic and inorganic, have been solved ... More


Introduction

William I. F. David, Kenneth Shankland, Lynne B McCusker, and Christian Baerlocher

in Structure Determination from Powder Diffraction Data

Published in print:
2006
Published Online:
January 2010
ISBN:
9780199205530
eISBN:
9780191718076
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199205530.003.0001
Subject:
Physics, Condensed Matter Physics / Materials

This chapter, which assumes a familiarity with basic crystallography, introduces the concept of structure determination from powder diffraction data. It does so by examining the ‘structure ... More


Structure refinement

Xiaodong Zou, Sven Hovmöller, and Peter Oleynikov

in Electron Crystallography: Electron Microscopy and Electron Diffraction

Published in print:
2011
Published Online:
January 2012
ISBN:
9780199580200
eISBN:
9780191731211
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199580200.003.0010
Subject:
Physics, Crystallography: Physics

Structure refinement is a way to get more accurate atomic coordinates using ED intensities. A preliminary structure obtained from HRTEM or ED data can be refined with ED or X-ray powder diffraction ... More


The Route to Crystal Structure Determination

André Authier

in Early Days of X-ray Crystallography

Published in print:
2013
Published Online:
September 2013
ISBN:
9780199659845
eISBN:
9780191748219
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199659845.003.0008
Subject:
Physics, Crystallography: Physics

This chapter recalls the early developments of X-ray crystallography and how it spread throughout the world, and the first theoretical and experimental investigations that led to the determination of ... More


Autoindexing

Per-Erik Werner

in Structure Determination from Powder Diffraction Data

Published in print:
2006
Published Online:
January 2010
ISBN:
9780199205530
eISBN:
9780191718076
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199205530.003.0007
Subject:
Physics, Condensed Matter Physics / Materials

Assigning hkl indices to the peaks in the powder diffraction pattern is the essential first stage of the data analysis for structure solution. This chapter begins by outlining the basic relationships ... More


Polydispersity and the paraffin chain—statement of the problem

DOUGLAS L. DORSET

in Crystallography of the Polymethylene Chain: An Inquiry into the Structure of Waxes

Published in print:
2004
Published Online:
September 2007
ISBN:
9780198529088
eISBN:
9780191712838
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198529088.003.0001
Subject:
Physics, Crystallography: Physics

This chapter introduces the problem of polydispersity for understanding properties of materials containing polymethylene chains. A model has been proposed for the assembly of molecular chains in a ... More


Layer packing of polymethylene chains

DOUGLAS L. DORSET

in Crystallography of the Polymethylene Chain: An Inquiry into the Structure of Waxes

Published in print:
2004
Published Online:
September 2007
ISBN:
9780198529088
eISBN:
9780191712838
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198529088.003.0002
Subject:
Physics, Crystallography: Physics

This chapter discusses energetic principles important for the close packing of linear polymethylene chains that lead to favoured layer packing arrays, revealing that a hard sphere repulsive model is ... More


Diffraction Physics: Scattering by Crystals

Wim H. de Jeu

in Basic X-Ray Scattering for Soft Matter

Published in print:
2016
Published Online:
June 2016
ISBN:
9780198728665
eISBN:
9780191795442
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198728665.003.0004
Subject:
Physics, Crystallography: Physics, Soft Matter / Biological Physics

In this chapter diffraction by crystals is considered, the heart of classical crystallography. This is a vast topic and specific choices have to be made, keeping applications to soft matter in mind. ... More


Micro- and noncrystalline materials

Jenny Pickworth Glusker and Kenneth N. Trueblood

in Crystal Structure Analysis: A Primer

Published in print:
2010
Published Online:
November 2020
ISBN:
9780199576340
eISBN:
9780191917905
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780199576340.003.0023
Subject:
Chemistry, Crystallography: Chemistry

The crystalline state is characterized by a high degree of internal order. There are two types of order that we will discuss here. One is chemical order, ... More


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