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"An overview of available software for solving crystal structures from powder diffraction"

by Lachlan M. D. Cranswick (CCP14 Project Secretary, UK)

For presentation at ACA 2002 - San Antonio, Texas, USA - WK 01 - Practical Structure Solution from Powder Diffraction, Saturday 25th May 2002 - 8:30am to 9:00am (also as an August 15, 2002 "filler" talk at IUCr 2002, Switzerland in the session on "Beyond Classical Rietveld Analysis using Le Bail fitting")

[ACA 2002, San Antonio, Texas, USA]

This page is located at http://www.ccp14.ac.uk/poster-talks/aca_2002a/


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Table of Contents

An overview of available software for solving crystal structures from powder diffraction

Talk Aims

Notes Free Zone - they are on the web http://www.ccp14.ac.uk/poster-talks/aca_2002a/

The risks of not knowing what you donít know

Why bother knowing about a variety of crystallographic software

Single Crystal vs Powder diffraction (1 of 6)

Single Crystal vs Powder diffraction (2 of 6)

Single Crystal vs Powder diffraction (2a of 6)

Single Crystal vs Powder diffraction (3 of 6)

Single Crystal vs Powder diffraction (4 of 6)

Single Crystal vs Powder diffraction (5 of 6)

Single Crystal vs Powder diffraction (6 of 6)

Talk Agenda

Sample Preparation and Data Collection

Variable Count Time data collection

VCT Literature References

VCT for Powder Indexing (1 of 4) Fixed Count Time data (data collected by Jeremy Cockcroft)

VCT for Powder Indexing (2 of 4) Variable Count Time data (normalized as FCT) (data collected by Jeremy Cockcroft)

VCT for Powder Indexing (3 of 4) Fixed Count Time data (zoomed) This peak position is not going to be very precise

VCT for Powder Indexing (3 of 4) Variable Count Time data (zoomed) This "trace" peak position will be more precise

VCT for Structure Solution and Refinement (1 of 4) Variable Count Time data (as collected)

VCT for Structure Solution and Refinement (2 of 4) Variable Count Time data (normalized as FCT)

VCT for Structure Solution and Refinement (3 of 4) Variable Count Time data (normalized as FCT)

VCT for Structure Solution and Refinement (4 of 4) Variable Count Time data (displayed as VCT)

Where is VCT Data Collection?

Phase Identification/Search Match for Powder Diffraction

Phase Identification/Search Match for Powder Diffraction 2 of 3 - Identifying an organic - DL-Valine

Find out which software, databases and methods work the best: - Search Match Round Robin (2nd May 2002 to 30th June 2002): - http://sdpd.univ-lemans.fr/smrr/ and CCP14 mirrors

Has the structure been solved already? - Crystallographic Structure Databases

ICSD via the Web

Crystallography Suites that link into the structure databases

Powder Data Conversion / Importing Data

Powder Diffraction Utility Software

Peak Profiling for Powder indexing

Peak Profiling: high accuracy peak positions using Fundamental Parameters peak profiling in XFIT

Powder Indexing FOM Results XFIT Fundamental Parameters peak profiling compared to empirical Peak Fitting

Powder Indexing - a non trivial endeavour

Powder Indexing - the "Crysfire" suite

Chekcell: Interpreting Crysfire Summary Files: Powder Indexing and Spacegroup Assignment

Chekcell : easy to see non-matching or impurity peaks

Chekcell : automatic cell and spacegroup searching

Chekcell: "integration" of Ton Spek and A. Meetsmaís Le Page

Chekcell: GUI Cell transformation

Chekcell: Density / Z/ Mol. Vol explorer

Crysfire / Chekcell: indexing powder Protein data

Full Profile Fitting (Powder)

Le Bail full profile fitting - Rietica Rietveld

Materials Analysis Rietveld/Texture Software

"Generic" structure solution from powder diffraction data

"Specialised and Commercial" Structure Solution Programs

Important with realspace programs to input good starting information (too much bad or too little good can put your in a world of "not getting anywhere")

Single Crystal Structure Solution

2D to 3D model building software

Getting fragments into Dirdif and Patsee for Windows

Single Crystal Structure Refinement Software - (Applicable to powder diffraction for helping build up the structure)

Using Crystals to help add hydrogens Automatic Hydrogen Addition

Crystals : Manual Hydrogen Addition - 1 of 2

Crystals : Manual Hydrogen Addition - 2 of 2

Structure Refinement using Powder Diffraction Data (Rietveld Refinement)

Rietveld Program Interfaces

Rietveld Programs - Rietica by Brett Hunter

Mentioning GSAS Rietveld: Some Relevant Background

GSAS scales : Solving and refining a protein from powder data

Brian Tobyís EXPGUI Interface for GSAS

Rietveld: Rod Hill and Ian Madsen VCT data collection

Restrained Rietveld structure refinement of organics

Fourier capability in Rietveld Software

Single Crystal Suites (applicable to powder diffraction)

WinGX for Windows single crystal suite Louis Farrugia: http://www.chem.gla.ac.uk/~louis/software/

WinGX for Windows single crystal suite Structure Solution

WinGX for Windows single crystal suite Hydrogen Addition options

WinGX for Windows single crystal suite Easy Interlinking with Ton Spekís Platon

WinGX for Windows single crystal suite Structure Plotting

WinGX for Windows single crystal suite Validation and Structure Checking

Graphically interacting with the structure

Graphically interacting with the structure (and the ability to open GSAS, Rietica and Fullprof files)

Crystal Structure validation - Why Bother?

Structure validation and quality checking

WinGX for Windows single crystal suite Validation and Structure Checking

Platonís Addsym (by Ton Spek) (finding missing symmetry): Structure Published in 1997 P1 - Triclinic: 42 non-H atoms

Platonís Addsym: Correction Published in 1999: C2 - Monoclinic: 22 non-H atoms

Platonís Addsym: Press of a button: 2000: FDD2 - Orthorhombic: 11 non-H atoms (Short Communication Abstract: "P1 or P-1? Corrigendum", Acta Cryst B56 (2000) 744 from Richard E. Marsh)

Platonís Addsym (by Ton Spek): for powders

Powder diffraction pattern calculation Powder Cell for Windows

Powder diffraction pattern calculation Poudrix for Windows

Photorealistic hardcopy output of structures

Photorealistic hardcopy output of structures GUI WinORTEP / GUI Struplo / WinGX

Photorealistic hardcopy output of structures Using GRETEP by Jean Laugier and Bernard Bochu

Freeware for photorealistic hardcopy output of structures Balls and Sticks by Sung J. Kang & Tadashi C. Ozawa

Dual Boot UNIX / Windows PC and Crystallographic Nexus CD-ROMs for those isolated from the internet

Summary

Author: Lachlan Cranswick

Email: l.m.d.cranswick@dl.ac.uk

Home Page: http://www.ccp14.ac.uk

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