1. What can freely available powder diffraction software via the Internet do for you?
L. M. D. Cranswick,
CCP14 (Collaborative Computation Project No 14 for
Single Crystal and Powder Diffraction)
Department of Crystallography;
Birkbeck College, University of London,
Malet Street, Bloomsbury, London, WC1E 7HX, UK.
WWW:

2. Notes Free Zone - they are on the web http://www. ccp14. ac
Some areas of this talk may resemble a rather fast computer slide show; thus detailed notes are on the web for examination at your leisure (and given out during the talk)
Slide 2
Lachlan M. D. Cranswick

3. Talk Aims
Show there is a variety of freely available software out there that can help you with your research via diffraction and crystallographic methods
Making use of the latest software can make your difficult problems easier or doable.
Most software described can be freely usable by anyone
Slide 3
Lachlan M. D. Cranswick

4. For those new to Crystallography
Why bother looking into freely available crystallographic software?
Crystallography can help answer questions that may not seem very crystallographic at the time.
In the following screen images, help determine, using diffraction techniques, whether there is Oxygen in the Earth’s outer core. (unit cell volumes to obtain equations of state - EOS)
“O2 volumes at high pressure from KClO4 decomposition: D" as a siderophile element pump instead of a lid on the core.” D. Walker, S.M. Clark, L.M.D. Cranswick, M.C. Johnson and R.L. Jones, (2002), Geochemistry, Geophysics, Geosystems (G^3), in press.
Slide 4
Lachlan M. D. Cranswick

5. Using the right crystallographic method can make the difference!
Using Traditional UNIT CELL refinement Methods
Using Le Bail fitting / Rietveld
Slide 5
Lachlan M. D. Cranswick

6. The risks of “not knowing what you don’t know”
Thus this talk will try and get the keywords out that you can follow-up on at your leisure.
Slide 6
Lachlan M. D. Cranswick

7. Path of Most Resistance?
Why bother knowing about a variety of modern software? (1 of 2)
Path of Most Resistance?
Using a variety of “state-of-the-art” tools can improve versatility by allowing different pathways and approaches to tackle crystallographic problems.
Maximise the ability to handle present and future problems
Be able to cross hurdles that may be intractable or unnecessarily problematic if not approached the right way.
Slide 7
Lachlan M. D. Cranswick

8. Why bother knowing about freely available software? (2 of 2)
Much freely available software is state of the art in both algorithms and usability - (GUIs)
Concentrate on the crystallography
Can be installed on as many computers as you want - where-ever you like
Can take programs home and use on their personal computers (negate software piracy problems)
Slide 8
Lachlan M. D. Cranswick

9. Talk Agenda
Start from Data conversion and phase identification
Go through to photo realistically rendering crystal structures
Via stops including
Peak profiling
Unit Cell refinement
Powder indexing
Structure Solution
Structure refinement
Structure validation
Photorealistic rendering of crystal structures
Slide 9
Lachlan M. D. Cranswick

10. Powder Data Conversion / Importing Data
Initial problem in powder diffraction can be getting the data in the right format. For interconverting powder diffraction data: a variety of programs exist which in combination can pretty much get you from one format to another
Summary list of available software:
Text Editors may occassionally be required: converting UNIX ACSII to DOS ASCII, getting rid of spaces or tabs , column editing:
Freeware PFE Editor for Windows:
Freeware ConTEXT Editor for Windows (does column editing)
Example of ConvX for Windows by Mark Bowden
Mass data powder diffraction data converter
Slide 10
Lachlan M. D. Cranswick

11. Phase Identification/Search Match for Powder Diffraction
Two main parts to perform computer based search-match:
1. Have a Powder Diffraction Database (buy or make your own)
2. Search-match software that uses the above database to search
Databases:
ICDD has the commercial powder diffraction database area cornered
Alternative being developed is the Pauling File:
Editor in Chief: Dr Pierre Villars
Nearly all Search-match programs are commercial:
Refer to, "Available Search-Match Software" for a list of known software:
Free Software:Brian Toby's "Portable Logic Program" (UNIX) and "MacDiff" for Apple Mac freeware by Rainer Petschick
Look out for the developing OpenXRD by Stefan Krumm (UNIX and Windows)
Slide 11
Lachlan M. D. Cranswick

12. Phase Identification/Search Match for Powder Diffraction 2 of 3 Identifying an organic – DL-Valine
Slide 12
Lachlan M. D. Cranswick

13. Which software, databases and methods work the best: Search Match Round Robin (2nd May 2002 to 30th June 2002): and CCP14 mirrors
Conclusions :
Accurate search-match without chemistry is possible but:
Need up to date database
Need good 3rd generation search-match software
Need a skilled analyst
(the skilled analyst seems to be the most important of the 3)
Slide 13
Lachlan M. D. Cranswick

14. Has the structure been solved already
Has the structure been solved already? Crystallographic Structure Databases
(UK based academics and students already have free access via the EPSRC funded CDS (Chemical Database Service):
Dutch equivalent is the CMBI at:
ICSD (Minerals and Inorganics)
Web accessible demonstration:
MDF/CRYSTMET
(Metals and Alloys)
CCSD
(Organics and Organometallics)
American Mineralogist
WWW Mincryst
2398 unique phases - most with crystal structure data
Mineral web
Slide 14
Lachlan M. D. Cranswick

15. ICSD via the Web
Using an Interface created by Alan Hewat at ILL, Grenoble, France
There is a trend for databases to use the web due to the convenience and effectiveness. Also has advantage of being operating system independent for users.
Slide 15
Lachlan M. D. Cranswick

16. Structure Importing, Conversion and Transformation
Summary list of available software at:
Be careful to check the results
Best program for the moment is the shareware Cryscon
Example of Cryscon for Windows by Eric Dowty
Slide 16
Lachlan M. D. Cranswick

17. Powder Sample Preparation and Data Collection
Assumption is that you know about appropriate sample preparation and data collection
However, many hardware vendors might not provide the required flexibility in data collection
Slide 17
Lachlan M. D. Cranswick

18. Variable Count Time data collection
Main idea here is to increase the raw intensity of selected peak areas to assist in the “required” analysis: (similar to what a CAD4 does)
Up till now, if at all, mainly done for refinement (e.g., Hill and Madsen method)
On point detector (e.g., Bragg Bretano flat plate system), do this by varying the count time in a pre-defined manner
(Can also provide more time effective counting time)
Fixed Count Time
Variable Count Time
Slide 18
Lachlan M. D. Cranswick

19. VCT Literature References
"Collection and analysis of powder diffraction data with near-constant counting statistics", I. C. Madsen and R. J. Hill, J. Appl. Cryst. (1994). 27,
Philips Friendly Fortran source code that does this Hill and Madsen method is at:
(Original Hill and Madsen VCT (variable count time) Paper), I. C. Madsen and R. J. Hill, Adv. X-ray Anal. (1992), 35, 39-47
W. I. F. David, Accuracy in Powder Diffraction, Abstract P2.6 NIST Special Publication No. 846, Page 210, (1992) National Institute of Standards and Technology, Gaithersburg, MD, USA.
Slide 19
Lachlan M. D. Cranswick

20. VCT for trace Phase ID (1 of x) Fixed Count Time data (data collected by Jeremy Cockcroft)
Slide 20
Lachlan M. D. Cranswick

21. VCT for trace Phase ID (1 of x) Variable Count Time data (displayed as FCT) (data collected by Jeremy Cockcroft)
Slide 21
Lachlan M. D. Cranswick

22. VCT for trace Phase ID (1 of x) Fixed Count Time data (zoomed)
Slide 22
Lachlan M. D. Cranswick

23. VCT for trace Phase ID (1 of x) Variable Count Time data (displayed as FCT) (you only need to count excessively in the relevant angular ranges)
Slide 23
Lachlan M. D. Cranswick

24. Variable Count Time applications
Equally relevant to problems where you need to adequately profile fit small / trace peaks which might not be significantly above background in a “routine”, time effective fixed count time data collection - e.g.,;
Powder Indexing
Unit Cell refinement
Quantitative Rietveld Analysis
Slide 24
Lachlan M. D. Cranswick

25. VCT to aid in phase ID and profile fitting (1 of 2) Fixed Count Time
Slide 25
Lachlan M. D. Cranswick

26. VCT to aid in phase ID and profile fitting (2 of 2) Variable Count Time (you only need to count excessively in the relevant angular ranges)
Slide 26
Lachlan M. D. Cranswick

27. VCT for Structure Solution and Refinement (1 of 4) Variable Count Time data (as collected)
Slide 27
Lachlan M. D. Cranswick

28. VCT for Structure Solution and Refinement (2 of 4) Variable Count Time data (displayed as FCT)
Slide 28
Lachlan M. D. Cranswick

29. VCT for Structure Solution and Refinement (3 of 4) Variable Count Time data (displayed as FCT)
Slide 29
Lachlan M. D. Cranswick

30. VCT for Structure Solution and Refinement (4 of 4) Variable Count Time data (displayed as VCT)
Slide 30
Lachlan M. D. Cranswick

31. Where is VCT Data Collection?
Not a routine or available option in majority of commercial XRD control software
Something to keep an eye on - or request from vendors.
VCT is in the new Bede powder diffraction system
Slide 31
Lachlan M. D. Cranswick

32. Peak Profiling (indexing, unit cell refinement, size/strain, etc)
For Overall Summary of available peak profiling software refer to:
These include: CMPR, DRXWin, EFLECH, Fityk (GPL’d);GPLSFT, pearson.xls, SHADOW, Powder v2.00, PowderX, Winfit, Winplotr, XFIT
Examples of XFIT for Windows
(includes fundamental parameters peak profiling)
Slide 32
Lachlan M. D. Cranswick

33. Powder Indexing - a non trivial endeavour
For Overall Summary of available powder indexing software refer to:
Powder Indexing: Autox, Ito, Dicvol, Treor, Taup/Powder, Lzon, Losh, Kohl, Scanix, Xrayscan, EFLECH/Index, Supercell
Linking Suites: Crysfire, Powder v2.00, PowderX, PROSZKI, WinPlotr, Chekcell
supercel is a specialise indexing program by Juan Rodriguez-Carvajal for indexing Super Cell and Incommensurate cells. (available within Winplotr)
ftp://bali.saclay.cea.fr/pub/divers/fullprof.2k/
Slide 33
Lachlan M. D. Cranswick

34. Powder Indexing - the “Crysfire” suite
At present the CRYSFIRE software by Robin Shirley links 8 different indexing programs (ito, dicvol, treor, taup, kohl, lzon, fjzn and losh) together with a common interface and using intelligent defaults. Important to have access to as many indexing programs as possible so you can get a feel for the range of possible solutions.
Example of CRYSFIRE Screen prompting the saving into one of 8 different indexing program formats:
Slide 34
Lachlan M. D. Cranswick

35. Chekcell: Interpreting Crysfire Summary Files: Powder Indexing and Spacegroup Assignment
Crysfire interlinks with Chekcell for Windows (part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu). Chekcell provides a graphical interface for manually and automatically suggesting a best cell/spacegroup combination using both FOM and algorithms relating to parsimony of superfluous HKLs.
Slide 35
Lachlan M. D. Cranswick

36. Chekcell : automatic cell and spacegroup searching
can trudge through a single selected unitcell; or over 1000s of trial cells looking for the best cell and spacegroup combination based on “parsimony of extra reflections” criteria.
Slide 36
Lachlan M. D. Cranswick

37. Chekcell: “integration” of Ton Spek and A. Meetsma’s Le Page
Obtaining the Reduced Cell
which many powder indexing programs to not reliably determined
Refer: "'Reduced Cells', M.J. Buerger, (Zeitschift fur Kristallographie, BD 109, S (1957)”
Efficient Sub-cell and super-cell searching, then easy reviewing of newly derived cells within the Chekcell interface
Slide 37
Lachlan M. D. Cranswick

38. Some Alternatives to Crysfire: Winplotr, PowderX
Winplotr by Juan Rodriguez-Carvajal
PowderX by Cheng Dong
Powder v2 by Nita Dragoe
CMPR for Windows and UNIX by Brian Toby (with source code)
Slide 38
Lachlan M. D. Cranswick

39. New MCMaille by Armel Le Bail (Sep 2002)
Monte Carlo Cell finding / indexing software
Whole Profile method using reconstituted peaks positions and intensities
Not sensitive to trace impurities
Latest version can works almost as fast as Dicvol
Poor data can still give no reasonable result.
Slide 39
Lachlan M. D. Cranswick

40. Updated MCMaille - December 2002 Can “try” and index 2 phase materials
Very experimental “2 phase” desparation option
Could be far better to go back into the lab and try and separate out the phases
As it is distributed with the source code - you can make your own modifications and add features.
Slide 40
Lachlan M. D. Cranswick

41. Unit Cell Refinement (powders)
For Overall Summary of available unit cell refinement software refer to:
This includes:
Celref, LAPOD, Refcel, Unitcell, Eracel, Powder v2.00, XLAT, etc
Can be helpful to perform a conventional unit-cell refinement prior to a Le Bail fit (or where unit weighting of each reflection is important).
Slide 41
Lachlan M. D. Cranswick

42. CELREF for Unit Cell Refinement
by Jean Laugier and Bernard Bochu
In this example, celref is performing graphical Unit Cell refinement on calcite in a multi-phase mixture
Knows about spacegroups
Graphics can really help sort out errors or misassigned hkls
Slide 42
Lachlan M. D. Cranswick

43. Full Profile Fitting (Powder)
For Overall Summary of available full profile analysis refer to:
Le Bail based:
Pawley Based:
The most common method of full profile fitting is that of Le Bail fitting: which is in most Rietveld packages. It is useful for:
Spacegroup Assignment
Unit Cell Refinement (especially when overlap is a problem)
Extracting Intensities for Structure Solution
Slide 43
Lachlan M. D. Cranswick

44. Le Bail full profile fitting - Rietica Rietveld
By Brett Hunter
Easy to use and setup via GUI
Le Bail is Structureless whole profile fitting - just need cell and spacegroup
Easy to add and delete structures
Auto-marquardt damping for initial unstable refinement if required
Slide 44
Lachlan M. D. Cranswick

45. Le Bail full profile fitting - Rietica Rietveld - 2 of 2
In this example multiphase system where the aim is to get accurate unit cell volumes.
No completely freestanding peak for KCl
Slide 45
Lachlan M. D. Cranswick

46. Unit Cell Refinement: Mass Le Bail fitting: multi-phase - overlapping patterns
Using Le Bail fitting
Using Traditional Methods
Slide 46
Lachlan M. D. Cranswick

47. Materials Analysis Rietveld/Texture Software
Pole Figure, Texture Analysis – important also for some forms of Le Bail fitting and structure solution from powders
Summary List of available software:
BEARTEX for Windows
GSAS Rietveld (Windows/UNIX)
MAUD for Java
POFINT
popLA
Symmet for DOS
TexturePlus for Windows
MAUD (for Java PC/Mac/UNIX)
Crystallite size and shape analysis
Slide 47
Lachlan M. D. Cranswick

48. Solving Structures: Single Crystal vs Powder diffraction (1 of 5)
“Mass transit” structure solution and refinement
There are difficulties:
Crystal not representative of the bulk
Twinning
Crystal decomposes during data collection
“Difficult” structure
Slide 48
Lachlan M. D. Cranswick

49. Single Crystal vs Powder diffraction (2 of 5)
Cambridge Database
(that Scale is in the 100’s of thousands)
2001 report:
Slide 49
Lachlan M. D. Cranswick

50. Single Crystal vs Powder diffraction (3 of 5)
ICSD Database (inorganics - and minerals)
During first 6 months of 2002, 3073 new entries were added.
July 2002 ICSD release : a total of 64,848 entries
Slide 50
Lachlan M. D. Cranswick

51. Single Crystal vs Powder diffraction (4 of 5)
Powder Methods for solving structures
A nightmare to some
An adventure to others!
Slide 51
Lachlan M. D. Cranswick

52. Single Crystal vs Powder diffraction (5 of 5)
Number of structures solved by powder methods
592 up to end of 2001
Slide 52
Lachlan M. D. Cranswick

53. Structure Solution from Powder Diffraction Round Robins
1st SDPD Round Robin :
(Solving only):
Solving:
70 Downloads of data
Only two submissions using:
CSD System from Stoe
Druid/Mystic (now called Dash)
2nd SDPD Round Robin :
(Indexing and solving):
Indexing:
Only 6 submissions (6% return rate)
Only Index/EFLECH by Joerg Bergmann was able to suggest solutions for samples 4 to 8 within the time limit.
Solving:
>100 Downloads of data
Only two submissions using:
Fox (GPL’d - free)
Topas (commercial from Bruker)
Slide 53
Lachlan M. D. Cranswick

54. “Generic” structure solution from powder diffraction data
Very non-trivial endeavour.
(though indexing can often be the limiting step in many attempted structure solutions)
EXPO - Direct Methods (Sirware Group) Makers of Sir92/Sir97/Sirpow
If EXPO fails, it is possible to use Le Bail or Pawley extracted data with Single Crystal Structure Solution Software:
Then consider real space methods such as using ESPOIR (GPL’d by Armel Le bail) or FOX (GPL’d by Vincent Favre-Nicolin and Radovan Cerny) - normally real space methods use as last resort:
ESPOIR:
Web tutorial on setting up the ESPOIR files in < 10 minutes" and example of solving on an organic molecule:
FOX:
Slide 54
Lachlan M. D. Cranswick

55. “Specialised and Commercial” Structure Solution Programs
PSSP – molecular structures
ZEFSA II – for Zeolites (GPL’d)
Focus – for Zeolites
Fullprof – Monte Carlo for structure solution and finding Magnetic Moments in neutron data
ftp://bali.saclay.cea.fr/pub/divers/winplotr/
“Available” Commercial Structure Solution from Powder Diffraction Data software:
Powder Solve:
Crystal Structure Determination Package (WinCSD/CSD) :
DASH (Druid and Mystic of old):
TOPAS :
Endeavour :
Slide 55
Lachlan M. D. Cranswick

56. New FOX real space structure solution by Vincent Favre-Nicolin and Radovan Cerny
Available for UNIX/Linux and MS-Windows
GUI Based
Is friendly in setting up of rigid bodies
Includes automatic merging of atoms on special position with dynamic occupancy correction
Slide 56
Lachlan M. D. Cranswick

57. Adding polyhedra in Fox - 1 of 5
Click on “Crystals”, “Scatterers” Icon, “Add”
Slide 57
Lachlan M. D. Cranswick

58. Adding polyhedra in Fox - 2 of 5
Select the central atom
Slide 58
Lachlan M. D. Cranswick

59. Adding polyhedra in Fox - 3 of 5
Select the corner atom(s)
Slide 59
Lachlan M. D. Cranswick

60. Adding polyhedra in Fox - 4 of 5
Give the Bond length
Slide 60
Lachlan M. D. Cranswick

61. Adding polyhedra in Fox - 5 of 5
Done!
Slide 61
Lachlan M. D. Cranswick

62. Structure Refinement using Powder Diffraction Data (Rietveld Refinement)
Large range of programs to choose from:
Many specialize for particular types of problems, incommensurate structures, quantitative analysis, polymers, etc.
ARITVE, BGMN, DBWS, DEBVIN, EXPO
Fullprof, GSAS, Koalariet, LHPM-Rietica, MAUD for Java (GPL’d)
Premos/Remos, ProDD, Profil, Quanto, Riet7/SR5, Rietan 2000 (GPL’d)
Rietquan, Simref, WinMprof, XND, XRS-82/DLS-76
Slide 62
Lachlan M. D. Cranswick

63. Rietveld Program Interfaces
Not yet as robust and powerful as single crystal refinement programs (Single Crystal programs are very poweful and do a lot for the user)
Unlike most single crystal suites, you are not interacting directory with the structures on the screen.
Many choose their Rietveld based on what the people down the road are using. Not only human nature but learning a Rietveld program from scratch can be difficult.
Interfaces into Rietveld programs vary from GUIs to direct editing of ASCII files.
Slide 63
Lachlan M. D. Cranswick

64. Rietveld Programs - Rietica by Brett Hunter
Full Graphical User Interface
Still got to appreciate and know your crystallography for inserting and refining the crystal structure
Slide 64
Lachlan M. D. Cranswick

65. Mentioning GSAS Rietveld: Some Relevant Background
by Bob von Dreele and Alan Larsen
Menu based control
Available for Windows / DOS / Linux / SGI
Separate GUI by Brian Toby (EXPGUI)
Combined X-ray / Neutron / Single Crystal / Powder Diffraction
Integrated Fourier map generation and viewing
GSAS resources, tutorials and links (including links to EXPGUI)
Restraints
Bond angle
Bond length
Planar
Total Chemistry / charge balance
Chiral volume
Phi/psi group
Torsion angle
Manual Marquadt damping
Atom shift limits
Lots of other features
Slide 65
Lachlan M. D. Cranswick

66. GSAS : Solving and refining a protein from powder data
As cited in R. B. Von Dreele, P. W. Stephens, G. D. Smith and R. H. Blessing, "The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T3R3 human insulin-zinc complex produced by grinding", Acta Cryst. (2000). D56,
Slide 66
Lachlan M. D. Cranswick

67. Brian Toby’s EXPGUI Interface for GSAS
User friendlier to start using GSAS via EXPGUI
(A new combined installer makes it very easy to start using GSAS.)
Slide 67
Lachlan M. D. Cranswick

68. Restrained Rietveld structure refinement of organics
Software not as powerful as single crystal but there are some tutorials with tricks on the CCP14 website
Slide 68
Lachlan M. D. Cranswick

69. Fourier capability in Rietveld Software
Example of GSAS
2D contour maps and also VRML output (below)
Summary list of Fourier friendly Rietveld software at:
Slide 69
Lachlan M. D. Cranswick

70. Some Specialist Applications
Anharmonic Refinement
List of Software:
Incommensurate Structure Refinement
PDF / High Q Analysis
Slide 70
Lachlan M. D. Cranswick

71. Quantitative Phase Analysis
Following using Koalariet / XFIT
(fundamental parameters)
Non-trivial and in many cases, custom solutions may be required. (accurate Quantitative analysis is a complete world in itself)
Rietveld programs are commonly used for Quantitative Analysis (refer list in a previous slide).
Refer to non-Rietveld references cited in:
Slide 71
Lachlan M. D. Cranswick

72. MAUD for Java : GPL’d (you get the source code)
Tutorial on “Performing an x-ray quantitative analysis in seven easy steps!”:
Including options for standardless quantitative analysis on amorphous material
Slide 72
Lachlan M. D. Cranswick

73. New for 2002: Fullpat (runs within MS-Excel)
By Steve Chipera and Dave Bish of Los Alamos National Laboratory, USA
Full profile non-Rietveld method using standards
Described in the IUCr Commission on Powder Diffraction Newsletter:
Slide 73
Lachlan M. D. Cranswick

74. Quantitative Phase Analysis - is it routinely easy?
Based on the IUCr CPD Quant Round Robin (
The answer seems to be No!
A quote from Armel Le Bail’s Tmacle “twinned refinement” software manual seems appropriate:
GOOD LUCK
IT'S VERY HARD! DON'T YOU THINK SO?
ONLY THE BOSS SAID THAT IT IS EASY,
BUT HE NEVER TRIED!
Slide 74
Lachlan M. D. Cranswick

75. Graphically interacting with the structure
Number of programs available with list available at:
Most single crystal suites include structure viewing by default but not powder refinement programs
Some can read common file formats (CIF, Shelx, etc)
Gui WinORTEP reads the widest variety of formats
Software includes: Crystals, Cameron, PIG (part of the Xtal suite), ORTEX, Gretep, Platon, GUI WinORTEP, GUI WinSTRUPLO
Gretep by Jean Laugier and Bernard Bochu
Slide 75
Lachlan M. D. Cranswick

76. Validation - why take an interest?
For perhaps the same reason that Columbia University Law/Journalism professors teach their students (at least one - circa late 1940’s): “If your mother says she loves you,” “CHECK IT OUT!!”
If you want to publish anything that can stand the test of time - you need to be validating your results as much as possible.
Slide 76
Lachlan M. D. Cranswick

77. Platon’s Addsym (by Ton Spek): checking for extra symmetry : e. g
Platon’s Addsym (by Ton Spek): checking for extra symmetry : e.g., Structure Published in P1 - Triclinic: 42 non-H atoms
Slide 77
Lachlan M. D. Cranswick

78. Platon’s Addsym: Correction Published in 1999: C2 - Monoclinic: 22 non-H atoms
Slide 78
Lachlan M. D. Cranswick

79. Platon’s 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)
Slide 79
Lachlan M. D. Cranswick

80. Platon’s Addsym: for powders
Some powder based structures at the Royal Institution and Birkbeck College in London solved using EXPO direct methods
Triclinic P 1 - found by Addsym to be P -1
Orthorhombic:
P found by Addsym to be P n m a
P found by Addsym to be P m m n
Platon is not free for commercial use
Slide 80
Lachlan M. D. Cranswick

81. Powder diffraction pattern calculation Powder Cell for Windows
Most Rietveld Programs can calculate powder patterns but they may not be all that friendly to use
Two dedicated GUI programs for calculating powder patterns - 1st being:
Powder Cell by Werner Kraus and Gert Nolze at BAM in Germany
Slide 81
Lachlan M. D. Cranswick

82. Powder diffraction pattern calculation Poudrix for Windows
Powder Cell by Jean Laugier and Bernard Bochu
Poudrix can handle anomalous dispersion at non X-ray tube wavelengths with the option of two models:
Brenann and Cowan
Sasaki
Slide 82
Lachlan M. D. Cranswick

83. Photorealistic hardcopy output of structures Using GRETEP by Jean Laugier and Bernard Bochu
Slide 83
Lachlan M. D. Cranswick

84. Freeware for photorealistic hardcopy output of structures Balls and Sticks by Sung J. Kang & Tadashi C. Ozawa
Individual point and click creation of polyhedra and bonds via a Windows graphical user interface
Slide 84
Lachlan M. D. Cranswick

85. Photorealistic hardcopy output of Fourier Maps Marching Cubes by Michal Husak (
Interlinks with WinGX, Crystals and can read Project XD files. Software for converting GSAS Fourier files is available.
Slide 85
Lachlan M. D. Cranswick

86. Other Internet Resources
Crystallographic Mailing lists and internet newsgroups:
Including:
Sci.techniques.xtallography Internet newsgroup
Rietveld Users’ Mailing List
SDPD - Structure Determination from Powder Diffractometery
XRD - discussions on X-ray Diffraction Hardware
Clay Minerals Mailing List
IUCr Commission on Powder Diffraction Newsletter:
Slide 86
Lachlan M. D. Cranswick

87. Dual Boot UNIX / Windows PC and Crystallographic Nexus CD-ROMs for those isolated from the internet
Tutorials for creating dual boot Windows / UNIX PCs:
Linux
refer:
FreeBSD (can run linux binaries)
refer:
(be careful of hackers invading your systems when running Linux/UNIX. CCP14 tutorials try to be security conscious and leave no “open” services)
Free Xtal Nexus CD-ROMs for academics and students
(Supported & Sponsored by the IUCr and CCP14)
Contact the author (Lachlan Cranswick) for a free air-mailed CD-ROM.
Slide 87
Lachlan M. D. Cranswick

88. Don’t be a “passive kitten”
Just looking over someone’s shoulder will not teach you how to use this software. You have to use it yourself on your real scientific problems.
Image from:
Slide 88
Lachlan M. D. Cranswick

89. Summary http://www.ccp14.ac.uk E-mail: ccp14@dl.ac.uk
Large Genetic Diversity of Software
This diversity is necessary to help you get the job done.
Getting better all the time (some areas faster than others)
Freely available for Academics and Students
Much is free for commercial applications
Downloadable via the EPSRC funded CCP14 website:
Slide 89
Lachlan M. D. Cranswick