Table of Contents
What can freely available powder diffraction software via the Internet do for you?
Notes Free Zone - they are on the web
Talk Aims
For those new to Crystallography
Using the right crystallographic method can make the difference!
The risks of “not knowing what you don’t know”
Why bother knowing about a variety of modern software? (1 of 2)
Why bother knowing about freely available software? (2 of 2)
Talk Agenda
Powder Data Conversion / Importing Data
Phase Identification/Search Match for Powder Diffraction
Phase Identification/Search Match for Powder Diffraction 2 of 3 Identifying an organic – DL-Valine
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
Structure Importing, Conversion and Transformation
Powder Sample Preparation and Data Collection
Variable Count Time data collection
VCT Literature References
VCT for trace Phase ID (1 of x) Fixed Count Time data (data collected by Jeremy Cockcroft)
VCT for trace Phase ID (1 of x) Variable Count Time data (displayed as FCT)
VCT for trace Phase ID (1 of x) Fixed Count Time data (zoomed)
VCT for trace Phase ID (1 of x) Variable Count Time data (displayed as FCT)
Variable Count Time applications
VCT to aid in phase ID and profile fitting (1 of 2) Fixed Count Time
VCT to aid in phase ID and profile fitting (2 of 2) Variable Count Time
VCT for Structure Solution and Refinement (1 of 4)
VCT for Structure Solution and Refinement (2 of 4)
VCT for Structure Solution and Refinement (3 of 4)
VCT for Structure Solution and Refinement (4 of 4)
Where is VCT Data Collection?
Peak Profiling (indexing, unit cell refinement, size/strain, etc)
Powder Indexing - a non trivial endeavour
Powder Indexing - the “Crysfire” suite
Chekcell: Interpreting Crysfire Summary Files: Powder Indexing and Spacegroup Assignment
Chekcell : automatic cell and spacegroup searching
Chekcell: “integration” of Ton Spek and A. Meetsma’s Le Page
Some Alternatives to Crysfire: Winplotr, PowderX
New MCMaille by Armel Le Bail (Sep 2002)
Updated MCMaille - December 2002 Can “try” and index 2 phase materials
Unit Cell Refinement (powders)
CELREF for Unit Cell Refinement
Full Profile Fitting (Powder)
Le Bail full profile fitting - Rietica Rietveld
Le Bail full profile fitting - Rietica Rietveld - 2 of 2
Unit Cell Refinement: Mass Le Bail fitting: multi-phase - overlapping patterns
Materials Analysis Rietveld/Texture Software
Solving Structures: Single Crystal vs Powder diffraction (1 of 5)
Single Crystal vs Powder diffraction (2 of 5)
Single Crystal vs Powder diffraction (3 of 5)
Single Crystal vs Powder diffraction (4 of 5)
Single Crystal vs Powder diffraction (5 of 5)
Structure Solution from Powder Diffraction Round Robins
“Generic” structure solution from powder diffraction data
“Specialised and Commercial” Structure Solution Programs
New FOX real space structure solution by Vincent Favre-Nicolin and Radovan Cerny
Adding polyhedra in Fox - 1 of 5
Adding polyhedra in Fox - 2 of 5
Adding polyhedra in Fox - 3 of 5
Adding polyhedra in Fox - 4 of 5
Adding polyhedra in Fox - 5 of 5
Structure Refinement using Powder Diffraction Data (Rietveld Refinement)
Rietveld Program Interfaces
Rietveld Programs - Rietica by Brett Hunter
Mentioning GSAS Rietveld: Some Relevant Background
GSAS : Solving and refining a protein from powder data
Brian Toby’s EXPGUI Interface for GSAS
Restrained Rietveld structure refinement of organics
Fourier capability in Rietveld Software
Some Specialist Applications
Quantitative Phase Analysis
MAUD for Java : GPL’d (you get the source code)
New for 2002: Fullpat (runs within MS-Excel)
Quantitative Phase Analysis - is it routinely easy?
Graphically interacting with the structure
Validation - why take an interest?
Platon’s Addsym (by Ton Spek): checking for extra symmetry : e.g., Structure Published in 1997 P1 - Triclinic: 42 non-H atoms
Platon’s Addsym: Correction Published in 1999: C2 - Monoclinic: 22 non-H atoms
Platon’s Addsym: Press of a button: 2000: FDD2 - Orthorhombic: 11 non-H atoms
Platon’s Addsym: for powders
Powder diffraction pattern calculation Powder Cell for Windows
Powder diffraction pattern calculation Poudrix for Windows
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
Photorealistic hardcopy output of Fourier Maps Marching Cubes by Michal Husak
Other Internet Resources
Dual Boot UNIX / Windows PC and Crystallographic Nexus CD-ROMs for those isolated from the internet
Don’t be a “passive kitten”
Summary
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