Structure Solution from Powder Patterns

Contents

Release 4.5, June 2000

Contents

1. Introduction

How to Use This Book

Who should use this book

How to find information

Other Cerius2 books

Electronic information sources

Typographical conventions

2. Powder Fit

The Powder Fit method

Loading the experimental data

Running a Powder Fit analysis

To run a Powder Fit refinement

To run a Powder Fit analysis (no refinement)

To set the refinement preferences

Powder Fit control panel

Optimization Preferences control panel

Specifying the simulation variables

To specify the simulation variables

Radiation control panel

Range control panel

Specifying the refinable variables

Cell Parameters

Cell Parameter Refinement control panel

Peak Profiles

To specify the peak profile parameters

Peak Profile Refinement control panel

Intensity variables

To specify refinement of the Intensity variables

Intensity Refinement control panel

Background variables

To specify the background variables

Background Refinement control panel

References

3. Powder Solve

Running Powder Solve

To solve a crystal structure from an experimental powder pattern

To refine a crystal structure

To show the simulated diffraction pattern

Powder Solve control panel

Preferences control panel

Output Options control panel

Models for Powder Solve

Building

Stored files

Loading the experimental data

Setting up the simulation

To define the degrees of freedom

To list, fix, or test degrees of freedom

To edit radiation and diffraction parameters

Rigid Bodies control panel

Degrees of Freedom control panel

Analyzing trajectory files

To load a trajectory

To select frames from a loaded trajectory

To display single models

To animate models

To analyze property statistics

To change the output device

Theoretical background

RWP measure of similarity

Simulating the diffraction pattern

1. Intensity calculations

2. Broadening the theoretical spectrum

Further Reading