Collaborative Computational Project Number 14 (CCP14) For Single Crystal and Powder Diffraction (Freely Available Crystallographic Software for Students and Academia)

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IUCr - International Union of Crystallography

• IUCr Chester, United Kingdom.

• Commission on Aperiodic Crystals
• Commission on Biological Macromolecules
• Commission on Charge, Spin and Momentum Densities
• Commission on Crystal Growth and Characterization of Materials
• Commission on Crystallographic Computing
• Commission on Crystallographic Nomenclature
• Commission on Crystallographic Teaching
• Commission on Electron Diffraction
• Commission on High Pressure
• Commission on International Tables for Crystallography
• Commission on Journals
• Commission on Neutron Scattering
• Commission on Powder Diffraction
• Commission on Small-Angle Scattering
• Commission on Structural Chemistry
• Commission on Synchrotron Radiation
• Commission on XAFS

• European Crystallographic Association (ECA)

• La Sociedad Mexicana de Cristalografía (SMCr)

IUCr Sponsored/Recognised Crystallographic Resources

• Crystallography World Wide - IUCr, England, Chief Editor - Simon Parsons.
• Sincris Crystallographic Software Library - Maintainer - Yves Epelboin.

• CIF - IUCr Crystallographic Information File
  • Powder CIF Dictionary

  • cif-developers Mailing list Forum for CIF software developers - http://www.iucr.org/iucr-top/lists/cif-developers/index.html and http://www.iucr.org/iucr-top/lists/cif-developers/index.html

  • pdDMG Mailing list of the IUCr COMCIFS Powder Diffraction Dictionary Maintenance Group - http://www.iucr.org/iucr-top/lists/cif-developers/index.html and http://www.iucr.org/iucr-top/lists/pddmg/index.html

Crystallographic Journals On-line (for subscribers)

• Zeitschrift für Kristallographie (International journal for structural, physical, and chemical aspects of crystalline materials) : http://www.zkristallogr.de

• IUCr Journals : http://journals.iucr.org/

• Journals via Science Direct : http://www.sciencedirect.com/science?

• Journal of the American Ceramic Society: http://www.ceramicjournal.org/

Single Crystal Growing

• Tips for Crystal Growing: http://www.cryst.chem.uu.nl/growing.html

Single Crystal Twinning

• General Features of Twinning: http://www.cryst.chem.uu.nl/lutz/twin/gen_twin.html

• Guide to Twinning: http://www.xtl.ox.ac.uk/twin.html

• The Merohedral Crystal Twinning Server: http://www.doe-mbi.ucla.edu/Services/Twinning/

IUCr Sponsored conferences

• 18th IUCr Congress and General Assembly - Glasgow, 4th - 13th August 1999

Future and Past Meetings

• BCA Spring Meeting 2000, Monday 3 April - Thursday 6 April 2000, Heriot-Watt University, Edinburgh: http://gordon.cryst.bbk.ac.uk/BCA/meets/BCA00.html
  • Abstract Submission: http://www.isis.rl.ac.uk/BCA2000/

• EPDIC, 20th to the 23rd of May, 2000, Barcelona, Spain: http://www.icmab.es/epdic7/

• Indaba III, Workshop on Symmetry and Structure: Symmetry Breaking, Chirality and Disorder in Molecules and Crystals: http://hobbes.gh.wits.ac.za/indaba/index.html

• ECM19, Friday 25th to Thursday 31th August 2000, Nancy, France: http://www.lcm3b.u-nancy.fr/ecm19/

• Structure Solution from Powder Diffraction Workshop: VII. Workshop Powder Diffraction Structure Determination and Refinement from Powder Diffraction Data. (October 4. - 8. 2000 Laboratory of Crystallography, Germany - Local Organisation: Robert E. Dinnebier & Sander van Smaalen) Organized by the Powder Diffraction Group of the German Society of Crystallography DGK): http://www.uni-bayreuth.de/departments/crystal/workshop2000/

• "Accuracy in Powder Diffraction III" 22/25 April 2001 - Campus of NIST Gaithersburg, MD (USA) : http://bragg.ing.unitn.it/apd3/

• "Analysis of microstructure and residual stress by diffraction methods" 02/06 December 2001 - Trento (Italy): http://bragg.ing.unitn.it/sizestrain/ and http://www.ceramics.nist.gov/events/events.htm.

• "BCA Spring Meeting 2001: The University of Reading , Saturday 7 April - Tuesday 10 April 2001": http://bca.cryst.bbk.ac.uk/BCA/meets/BCA01.html

• "Society of Crystallographers in Australia and New Zealand: Crystal 22: 7th to 10th July 2001, Couran Cove Resort, South Stradbroke Island, Queensland, Australia": http://www.chemistry.uq.edu.au/crystal22/

• "ACA Annual Meetings": http://www.hwi.buffalo.edu/aca/

• "ACA Annual Meetings: July 21-26, 2001 Los Angeles, California": http://nexus.hwi.buffalo.edu/ACA/ACA-Annual/LosAngeles/LosAngeles.html

• "Denver X-ray Conference: Denver, USA, 29th July - 2nd August 2001 ": http://www.dxcicdd.com/02/

• "ECM 20 , 20th European Crystallographic Meeting: Kraków, Poland, 25th - 31st August 2001 ": http://www.ch.uj.edu.pl/ECM2001.htm

• "AsCA '01, Asian Crystallographic Association IV Meeting: Bangalore, India, 18th - 21st November 2001 ": http://www.iisc.ernet.in/~asca401/

• "AXAA 2002 Schools and Conference , Newcastle, NSW, Australia, 11-15 February, 2002": http://www.pco.com.au/axaa2002/

• "BCA Annual Meeting 2002, University of Nottingham , UK, Monday 25 March to Thursday 28 March 2002 ": http://bca.cryst.bbk.ac.uk/BCA/meets/bca02/bca02.htm

• "School of synchrotron radiation and applications, - the abdus salam international centre for theoretical physics - 22 April - 24 May 2002": http://agenda.ictp.trieste.it/agenda/current/displayLevel.php?year=2002

• "EPDIC-8" - 8 th European Powder Diffraction Conference - 23rd to the 26th of May 2002 Ångström Laboratory, Uppsala University, Swede: http://www.mkem.uu.se/epdic8/

• "ACA Annual Meetings: May 25 to 30th, 2002 San Antonio, Texas, USA": http://www.hwi.buffalo.edu/aca/ACA-Annual/San%20Antonio-02/SA2002Home.htm
  • "ACA'02 Sessions Listing": http://www.hwi.buffalo.edu/ACA/ACA02/abstracts/

  • "Practical Structure Solution from Powder Diffraction Data." (Workshop Wk01 : 2002 American Crystallographic Association San Antonio Texas, May 25 2002 San Antonio Convention Center): http://www.chem.tamu.edu/xray/powder/powder.html

• "AGU (American Geophysical Union) 2002 Spring Meeting Washington Convention Center Washington, DC 28 May - 1 June 2002 (Tuesday through Saturday): http://www.agu.org/meetings/sm02top.html

• "IUCr XIX - XIX Congress and General Assembly of the International of Crystallography: Geneva, Switzerland, 6th - 15th, August 2002": http://www.kenes.com/iucr/

• "IMA2002 - Edinburgh 1st - 6th September 2002": http://www.minersoc.org/pages/meetings/IMA2002.html

• NOBUGS 2002 - November 4-6, 2002 - NIST, Gaithersburg, MD, USA

• BCA CCG Autumn Meeting, Wednesday November 13, 2002, King College London, UK

• "BCA Annual Meeting 2003, York, UK, 14th - 17th April 2003": http://bca.cryst.bbk.ac.uk/BCA/

• "High Pressure Crystallography. Erice, Italy, 4th June - 15th June 2003": http://www.geomin.unibo.it/orgv/erice/highpres.htm

• "ACA Annual Meetings: 2003 : July 26 - 31 : Northern Kentucky Convention Center : Cincinnati, Ohio": http://www.che.uc.edu/aca/
  • Review abstracts: http://www.hwi.buffalo.edu/ACA/ACA03/abstracts/

• "AsCA'03 and SCANZ - Society of Crystallographers in Australia and New Zealand: Crystal 23: 10th to 13th August 2003, Cable Beach Club Resort in Broome Western Australia": http://www.chemistry.uq.edu.au/crystal22/

• "ECM 21 : Durban, South Africa: 24th-30th August 2003": http://www.ecm21-africa.co.za

Crystallographic History

• 1995 - One hundred years ago ....

Misc Things

• "Structure Determination from Powder Diffraction Data" edited by David, Shankland, McCusker and Baerlocher - http://www.oup.co.uk/isbn/0-19-850091-2

• Synchrotron powder diffraction beamlines (at least partly dedicated to powder diffraction)

• NBS/NIST SRM Silicon 640c Powder X-ray Diffraction Position Standard Details (a=b=c= 5.4311946 +- 0.0000092)
  • "The lattice constant for Silicon 640a is: 5.430825 +/- 0.000036, for Silicon 640b it is: 5.430940 +/- 0.000035"
• NIST Powder XRD (X-ray Diffraction) Standards
• SRM 660a Details - LaF6 - Lanthinum Hexaflouride - NIST Powder XRD (X-ray Diffraction) Standards
• 209.1 X-Ray Diffraction (powder and solid forms) (SRMs 656, 676, 674a, 1878a and 1879a consist of high phase purity materials for use in the quantitative analysis of samples by the internal standard method)

• VITESS - Virtual Instrumentation Tool for Neutron Scattering at Pulsed and Continuous Sources

• Atomic Packing and Crystal Structure Software

• Issues and Controversy: The Measurement of Crystalline Silica Evaluation of the Detectability and Quantification of Respirable Crystalline Silica by X-ray Powder Diffraction Methods by Deane K. Smith, Department of Geosciences and Materials Research Laboratory, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

• Silica, Crystalline OSHA - Occupational Safety and Health Administration - U.S. Department of Labor
• KNOWLEDGE 1: Links for Mineralogists
• Interactive course of structural formula drawing with MDL ISISDraw and Chemdraw
• XMView / CMView (IU Molecular Structure Center)
• DSPLOT / PGXTAL Homepage
• Beowulf Cluster at Indiana University Molecular Structure Center (IUMSC)
• XMView / CMView (IU Molecular Structure Center)
• A search-match system for X-ray powder diffraction data. (In 1977 and 1978, a group at the National Bureau of Standards (NBS), in cooperation with the Computer Sub-Committee of the JCPDS designed, for the purposes of conducting a 'round robin' test of the search systems, a series of sets of X-ray powder diffraction data)
• Integral Analysis of X-ray Powder Patterns
• JARDF - Java Application Kit for Atom Radial Distribution Function
• JARDF - Java Application Kit for Atom Radial Distribution Function
• programs in IDL - imd - Multilayer optical properties: modeling and curve-fitting: topo - Surface topography analysis: windt - General purpose routines.
• Marqardt-Levenberg algorithm
• Computers & Geosciences Journal
• Difftool | download difftool
• Newmod / Wildfire for Macintosh cost/availability - contact : Robert.C.Reynolds@dartmouth.edu
  • "WILDFIRE models pure illite (and I/S) phases. The variables you can change are for example rotations (0,60,120), chemistry (Fe, K) , cis versus trans-vacant, and %smectite.
    The best reference to find out what WILDFIRE does is in the CMS Workshop lectures Volume 5: Computer Applications to X-Ray Powder Diffraction Analysis of Clay Minerals. (1993)"
• Wildfire links: http://www.geol.pdx.edu/Aml/
• Mixing of Illite polytypes using Java : http://www.geol.pdx.edu/Aml/IlliteMix/default.asp
• PeakFit 4.0 - general peak fitting program for scientists (recommended by Ross P.): http://www.spssscience.com/demos/pf40.cfm
• QuaRef : Quasicrystal Reflection Generator : http://www.jcrystal.com/products/quaref/index.html
• MarqX Powder diffraction program.
• ESRF Software for Science (FIT2D and XOP)
• TOPOS 3.2 FTP Site (program package for multipurpose geometrical and topological analysis of crystal structures)
• Graphical Interface for DBWS
• New York Structural Genomics Research Consortium
• Il-Hwan Suh Software (Celltr, Celltr, Hkltr, Orthon, Orthons, Rlvolume, Invm, Xyztr, Xyzrtrm, Kdisang) Email: ihsuh@cnu.ac.kr
• SUBGROUPGRAPH: Group-Subgroup Lattice and Chains of Maximal Subgroups
• SYMMOL - program to find the maximum symmetry in an atom cluster (E-mail: pila@csrsrc.mi.cnr.it)
• Mineral Collecting and Mineral Resources
• Free version of our MINERAL database (Nickel & Nichols)
• XRDML: Leading the way forward in data sharing : (http://www.panalytical.com/re-xrdml/)
• The Geometry Junkyard: Symmetry and Group Theory
• Elettra Synchrotron
• SRRTNet (pronounced 'sertnet')
• ABA Workshop Proceedings (ABA Workshop Proceedings FRIDAY March 12, 1999 - ESRF Auditorium)
• NOBUGS III Participants and Abstracts
• Roberto Pugliese homepage
• Bpsd: Beamline control system http Picoserver Daemon
• Chemistry 995 - Modern Powder Diffraction Techniques
• Interactive Tutorial about Diffraction
• A Java beamline simulator (Beamline Pico-Server Daemon, Teleo-Reactive Executor)
  • Java beamline simulator Download: http://www.elettra.trieste.it/sites/aba/jbs/
  • Java beamline simulator Download: ftp://ftp.elettra.trieste.it/pub/aba/jbs/

• VEGA - Multipurpuse Toolkit - to convert, manage and visualize of 3D structures for several platforms (Win32, Linux, Irix, AmigaOs).
• Smokeping - checking latency on the web - via Birkbeck Crystallography
  • At http://smokeping.cryst.bbk.ac.uk/
  • At http://smokeping.cryst.bbk.ac.uk/cgi-bin/smokeping.cgi

Crystallographic or Related Databases/Resources

• ALTWYK - Space group general and Wyckoff position generator
• SGINfo - A comprehensive Collection of ANSI C Routines for the Handling of Space Group Symmetry
• CCDC - Cambridge Crystallographic Data Centre
• ICSD (Inorganic Crystal Structure Database) - on CD-ROM (ICSD (yearly licence fee, Acad. Inst., Individuals) - DM 500)
• ICDD - International Centre for Diffraction Data
• CCP4 Software Suite for Macromolecular Crystallography
• Neutron Scattering Length Table
• X-Ray scattering database
• Hypothetical Zeolites Database
• Periodic Table of Elements
• X-ray anomalous scattering
• Symmetry equivalent positions generator
• SI units conversions
• PDB - Protein Data Bank at Brookhaven
• Studsvik Disordered Structures Database
• Zeolites
• Natural Zeolite web page
• CRYSTMET - metals crystallographic database (Toth Information Systems)
• SDPD-D Structure Determination from Powder Diffraction - Database - Armel Le bail
• Surface Crystallographic Database (SSD)
• MOOSE - PDB interrogation
• Waasmaier and Kirfel's Analytical Scattering Factor Functions for Free Atoms and Ions
• Chart of Nuclides
• WWW Chemical Structures Database

Other International Scientific Resources

• Australian Academy of Science
• IXAS - International X-ray Analysis Society
• Clay Minerals Society
• International Scientific Unions
• Photon Factory - Including the Australian Beam Line - Photon Factory, Japan
• Argonne National Light Source - Including Australian Collaborative Beam Lines
• The European Science Foundation - including the report "Scientific prospects for neutron scattering"
• Nobel Prizes

Regional and National Crystallographic Associations

• Society of Crystallographers in Australia
• Australian X-ray Analytical Association (AXAA)
• American Crystallographic Association
• Association Française de Cristallographie
• The Belgian National Committee for Crystallography
• British Crystallographic Association
• The Crystallographic Society of Japan
• Czech and Slovak Crystallographic Association
• DGKK - Deutsche Gesellschaft für Kristallwachstum und Kristallzüchtung e.V.
• Dutch Association for Crystallography
• European Neutron Scattering Association
• Swedish Neutron Scattering Society
• Swiss Society of Crystallography
• US National Committee for Crystallography
• Turkish National Association for Crystallography

Commercial

• Applied Research Laboratories
• AXT X-ray Tubes
• Automated Fusion Technology - creating fused beads for analysis.
• Bruker AXS
• Computer Programs for Electron microscopy
• Calidris - Electron microscopy, with an emphasis on Crystallography
• Charles Supper Company
• B.A. Frenz & Associates - Commercial Single Crystal Suite
• Diffraction Technology - Software (Traces, etc) and Hardware
• HKL Research Inc. - makes the HKL Package, Denzo, XDisplayF and Scalepack
• Nonius
• Oxford Cryosystems
• Oxford Diffraction
• Oxford Instruments.
• Philips Analytical
• Scintag
• Shimadzu
• Stoe
• Sietronics

XRF an NMR

• Welcome to the X-ray's Corner - XrfTable for Windows" - http://users.skynet.be/xray_corner/

• sci.techniques.spectroscopy - news:sci.techniques.spectroscopy

• Mail gateway for sci.techniques.spectroscopy - http://www.mailgate.org/sci/sci.techniques.spectroscopy/

• Spectroscopy Now - http://www.spectroscopynow.com

• X-Ray Fluorescence Spectroscopy (XRF) - http://www.uni-wuerzburg.de/mineralogie/links/tools/xrf.html

• X-Ray Fluorescence Spectroscopy (XRF) Tutorial - http://www.amptek.com/xrf.html | http://www.fastcomtec.com/fwww/xray/xrf.html

• X-Ray Fluorescence Analysis (XRF) - http://www.immr.tu-clausthal.de/geoch/labs/xrf.html

• The CSIRO Division of Soils, Adelaide XRF Laboratory - http://www.clw.csiro.au/services/xrf/
  • "The application of X-Ray Fluorescence (XRF) to elemental analysis at the CSIRO Land and Water Adelaide Laboratory goes back to the early days of XRF spectrometry. In 1950, Edward Radoslovich developed an XRF spectrograph to carry out quantitative analysis of certain major elements in soil colloids and to use as a complementary technique to optical spectrography for the analysis of heavier non-metals. Since this early work, Dr. Keith Norrish and his colleagues developed a number of XRF methods for the analysis of mineralogical and plant materials. The Adelaide XRF Laboratory has also provided assistance to the Australian mining industry to establish methods for monitoring and production."

• Ronald B Gilmore XRF Laboratory - http://www.geo.umass.edu/xrf/rbgxrf.html

• Archives of XRF-L@LISTSERV.SYR.EDU (Analytical Chem. using X-ray fluorescence spectroscopy (XRF and TXRF))- http://listserv.syr.edu/archives/xrf-l.html

• NMRPen -- C-13 NMR Shift Prediction for Windows 95,98,NT - http://home.earthlink.net/~hiltonevans/nmrpen.htm

• Scientific Data Format Information FAQ - http://www.cv.nrao.edu/fits/traffic/scidataformats/faq.html

• PSIgate - Physical Sciences Information Gateway - http://www.psigate.ac.uk/

• ORTEC (Perkin Elmer Instruments)
  • At http://www.ortec-online.com/

• Software from ORTEC (Perkin Elmer Instruments)
  • Inlcuding Alphavision for alpha-particle spectrum aquisition and analysis
  • At http://www.ortec-online.com/software/software-available.htm

• Free Spectrometry Software Initiative
  • At http://www.nucfilm.com/freesoft.html

• spectroscopyNow
  • At http://www.spectroscopynow.com/

• Project: XYZ-OPS -- Work with coordinate files
  • At http://sourceforge.net/projects/xyz-ops

• XtalDraw, XPow and Crystal Movies - Software at Mineralogy and Crystallography - Department of Geosciences - University of Arizona
  • At http://www.geo.arizona.edu/xtal/group/index.php3?page=software

• Image Plate X-ray Diffraction
  • At http://www.techmind.org/ucapwas/ipxrd/

• PowDLL web site
  • At http://users.uoi.gr/nkourkou/

• XRD.us
  • At http://www.xrd.us/

• Tim Horton's Donuts

• Structural Medicine protein crystallography and spacegroup software
  • At http://www-structmed.cimr.cam.ac.uk/software.html

• Chemistry Software
  • At http://www.inform.umd.edu/UMS+State/UMD-Projects/MCTP/Technology/Chemistry.html#Chemistry%20Software

• S.P.E.C.T.R.U.M. ((Signal Processing for Experimental Chemistry Teaching and Research/ University of Maryland), a Macintosh program we have developed for teaching signal processing to chemistry students.)
  • At http://www.wam.umd.edu/~toh/spectrum/SPECTRUM.html

• Mass Spec MS Wizard, InfraRed IR Wizard, Nuclear Magnetic Resonance NMR wizard, etc.
  • At http://www.chem.uni-potsdam.de/tools/index.html

• The Atomic Orbitals: Atom in a Box: Real-Time Visualization of the Quantum Mechanical Atomic Orbitals
  • "The orbital images on this page represent the shape of the atomic orbitals. The clouds you see are the probability distribution of an electron bound to a Hydrogen nucleus. "
  • At http://www.dauger.com/orbitals/

• Scientific Instrument design
  • "Laboratory Instruments: their design and application" by A. Elliott and J Home Dickson, published by Chapman and Hall (1959)
  • Elliott, A. and J. Home Dickson. Laboratory Instruments: Their Design and Application. Second Edition Revised. NY: Chemical Publishing Company, 1960. Hardcover. 514pp
    • At http://s1.amazon.com/exec/varzea/ts/exchange-glance/Y01Y3333627Y3320552/qid=1046096905/sr=1-1/002-0942087-3868069
  • "Newnes Engineering Materials Pocket book" by W Bolton 2nd Ed (1996) ISBN 0-7506-2886-3
    • At http://www.amazon.co.uk/exec/obidos/ASIN/0750647191/202-8708867-1600659
  • Mechanical Engineer's Data Handbook by James Carvill (1994) - Butterworth-Heinemann; ISBN: 0750619600
    • At http://www.amazon.co.uk/exec/obidos/ASIN/0750619600/ref=pd_sim_b_dp/202-8708867-1600659
  • Affordable Automation by Sabrie Soloman - McGraw-Hill Professional; (February 1, 1996) - ISBN: 0070596336
    • At http://www.amazon.com/exec/obidos/tg/detail/-/0070596336/002-8001332-8029620?vi=glance#product-details
  • PARAMETRIC AND FEATURE-BASED CAD/CAM - Concepts, Techniques, and Applications - Jami J. Shah (Arizona State University) and Martti Mantyla (Helsinki University of Technology
    • At http://asudesign.eas.asu.edu/books/
  • Assembly Automation and Product Design by Geoffrey Boothroyd - Marcel Dekker; (August 30, 1991) - ISBN: 0824785479
    • At http://www.amazon.com/exec/obidos/ASIN/0824785479/qid%3D1011272128/sr%3D1-12/ref%3Dsr%5F1%5F11%5F13/002-8001332-8029620
  • Schaum's Outline of Feedback and Control Systems by Allen R. Stubberud, Ivan J. Williams, Joseph J., III DiStefano - McGraw-Hill Trade; 2nd edition (October 1, 1994) - ISBN: 0070170525
    • At http://ez2find.com/go.php3?site=bookmag&go=0201308649