international centre for diffraction data

8/14/2019 International Centre for Diffraction Data

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International Centre for Diffraction Data

T he

Powder

D i ffr act i onF i l e

& Rel at ed Pr odu ct s

20092010


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LicensingThe IC D D database and softw are productsare licensed for use on a single PC . D ata-base and software licenses grant end users alimited, nonexclusive and nont ransferablelicense to access the contents of the product

for personal or internal business purposes;and to dow nload such contents on the harddrive of a single computer as needed tofacilitate data processing. Products cannotbe installed, accessed o r displayed on mo rethan one PC without purchasing additionallicenses. U se on a net wo rk server is expresslyprohibited. License terms vary by product.Please see page 9, in this catalog for infor-mation o n WebPD F-4+ licensing.

License TermsProduct License Term

PD F-2 5 yearsD D View 5 yearsICD D SU ITE (DD View/SIeve) 5 yearsPD F-4 products* 1 yearSIeve+ 1 year

*Serviced by subscription featuring auto-matic annual renewals.

The initial term of t he License for P D F-2,D D View and IC D D SU ITE is five (5) yearsfrom the license registration key date. Atthe end of your five (5) year license term,you will need to either update your prod uctby renewing your license to the currentrelease or extend your original license foran additional five (5) years, free of charge,providing that the licensed user has thesame organization n ame and address (i.e.,

the reg istered user).For further licensing information, pleasevisit: www.icdd.com/licenses/index.htm

Product Pricing & PoliciesA cademi c Pr i ci ng

An academic price is awarded to degree-granting (Assoc., B.S., M.S., Ph.D.) insti-tutions. The name of the institution mustappear on the degree in order to qualify forthe academic pricing. Institutions may berequired to submit documentation to verifyeligibility. Please consult IC D D s price listfor eligible products.

Mul ti year L i cense RenewalIC D D offers multiyear license renewal pric-ing that provides savings on yearly licenserenewals, along with fixed pricing on therenewal for the purchased license term.Multiyear pricing is available for P D F-2,PD F-4+ , WebPD F-4+ and PD F-4/Organics.If the price for these products increases dur-ing your multiyear license period, you willnot be billed the difference.

In response to customer requests, IC D D isoffering multiyear license renewal pricing

for P D F-4/M inerals. The multiyear licenseis offered as a convenience to our customersand is not subject to the discount offeredwith our other multiyear licenses. Pleasecontact I C D D for further information.

To pur chase a m ul ti year l i cense, user s need

to pur chase the cu r r en t r el ease of the PD Fnew, or r enew t hei r l i cen se to the pr esen tr elease usi ng the cur r en t pr i ces. U sers maythen purchase additional years for theirlicense. All shipping charges will be billedon the original invoice. The multiyearlicense is serviced by subscription withyearly automatic renewals based on theanniversary of the original invoice date forboth the PDF-2 and PD F-4 databases. Foreach year in your multiyear license, you w illreceive the new est release of yo ur P D Fproduct. You will need to install and regis-ter your new product for each release.

Since ICD D s support software (IC D D

SU ITE and SIeve+ ) is linked to the PD F-2and PD F-4 release year, customers utilizingthis software are encouraged to purchase amultiyear license for the software along withtheir multiyear license for the d atab ase.

Check wi th your soft war e vendorannu ally to conf i r m softwar e com-pati bi li ty when pur chasi ng a mu lt i -year l i cense.

Site License PolicyIC D D s Site License Policy is designed fora multiuser laboratory. This policy offerssite licensing and pricing that allows for

multiple copies of the P D F-2 or P D F-4+dat abases to b e licensed at a single site. Sitelicenses for PD F-4/O rganics cannot b ecombined with P D F-2 or PD F-4+ databases.The site license pricing offers a discountedprice on additional copies. A single site isdefined b y the building w here the databasewill be installed. Multiple users in dif ferentsites (separate buildings) need to purchaseseparate site licenses for each building.

Each site license allows for a maximum o f 10copies of the database. The number of copiesis determined by the number of computersthat will be running the dat abase. An addi-tional site license is required after the 10 th

copy of the d atab ase. A site license includesthe purchase of a Master License, plus thepurchase of Second ary L icenses (add itionalcopies2nd to 10th). ICDD requires thatthe Master License and all SecondaryLicenses be purchased concurrently on asingle purchase order. I C D D does not o fferlicensing fo r local servers or netw orks.

Si te L i cense Renewals

In order to take advantage of t he site licenserenewal pricing on additional copies, boththe Master License and the Secondary

Licenses of the database must be renewedyearly. To renew a site license, IC D Drequires that the Master License and alSecondary Licenses be purchased concur-rently on a single purchase order.

Combo Si te L i cense Subscr i pti on

IC D D offers a combination site license thaallows for multiple copies of the P D F-2 andPD F-4+ dat abase licenses at a single siteThe combo site license is serviced by sub-scription with yearly automatic renewalsbased on the anniversary of the originainvoice date for the PD F-2 and P D F-4+databases. IC D D will automatically bill andship renewal licensed products as specifiedin IC D D s then current price list.

Mul ti year Si te Li cense

In response to custom er requests, IC D Doffers multiyear site licenses. The multiyearsite license is offered as a convenience to

our customers using site license pricingThis license is serviced by subscription andis available for a PD F-2 site, a PD F-4+ site anda combo PD F-2/P D F-4+ site. Multiyear sitelicenses for PD F-4/O rganics cannot becombined with P D F-2 or PD F-4+ databasesPlease contact ICDDs Customer ServiceD epartment for further information.

Installation & RegistrationICDD databases require registration tocomply with the legal requirements of ourcollaborative agreements. When renewingyour PD F license, IC D D recommends thayou contact IC D D or your software vendor

to determine your data analysis softwarerequirements.

IC D D products (PD F-2, PD F-4+ , PD F-4/Minerals, PD F-4/O rganics, D D View, SIeveand SI eve+ ) are automat ically activated fora temporary license period (30 days) withthe initial installation. U sers are required t oregister their database and/or software inorder to obt ain a full license from I C D D toextend b eyond 30 d ays. The integrated reg-istration software will guide users throughthe registration process. The registrationinformation may then be sent to IC D D bythe web (preferred), e-mail, fax or mailWhen IC D D receives the registration infor-

mation, a registration key for the full licensewill be created and sent to the user. A reg-istratio n key will be issued w ithin 48 ho ur(Mond ay through Friday) of receipt of theregistration information. If you have notheard from us within 48 hours, kindlyfax us your registration (610.325.9823)noting that it is a second request or call usat 610.325.9814.

Contact I CDD for WebPDF-4+ r egistr ati on

Visit our Product & Registration Tutorialssites: www.icdd.com/resources/tutorials.

Licensing

ii 610.325.9814 www.icdd.com


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I C D D is a not-for-profitcorporation, dedi-cated to the collecting, editing andpublishing of the P ow der D iffractionFile (PD F). O ur mission is to b e theworld center for quality diffractiondat a meeting the needs of the techni-cal community. We promote theapplication of materials characteriza-tion methods by sponsoring theD enver X-ray Co nference; its pro-ceedings, Advances in X -r ay Analysis;and the journal, Powder D i f fr acti on.ICDD and its members conductworkshops and clinics on materialscharacterization at our headquartersin Newtown Square, Pennsylvaniaand at X-ray analysis conferences

around the world.IC D D flourishes with a global associ-ation of ~ 300 scientific members in40 countries. We are led by a Boardof D irectors drawn by ballot from t heIC D D membership. ICD D membersare actively engaged in the field ofX-ray diffraction or related disciplines.

Our members volunteer their timeand energy to serve on many techni-cal and oversight committees. Themembership meets annually to set t hedirection of the organization, directscientific work and plan for the futuredevelopment of ICDD. ICDD does

not receive support from any corpo-rate or governmental sponsors, butfunds its scientific and educationamission entirely from the licensing ofthe Powder D iffraction File and relatedproducts. IC D D products and serviceare sold in over 100 countries.

International Centre for Diffraction Data

610.325.9814 www.icdd.com

Table of Contents

Advances in X -r ay Anal ysi s. . . . . . . . . . . . . . . . . 19

Alphabetical Indexes. . . . . . . . . . . . . . . . . . . . . . 17D atabases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2

D ata Boo ks. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17

D enver X-ray C onference . . . . . . . . . . . . . . . . . . 19

D D View. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15

D ow P olymer Pattern Co llection . . . . . . . . . . . . 18

Educational Resource Package . . . . . . . . . . . . . . 19

G rant-in-Aid Program . . . . . . . . . . . . . . . . . . . . 20

H anawalt Search Manual . . . . . . . . . . . . . . . . . . 17

IC D D C linics . . . . . . . . . . . . . . . . . . . . . . . . . . . 18

IC D D Suite . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15Licensing the PDF & ICDD Software. . . . . . . . . . ii

NIST Crystal Data File. . . . . . . . . . . . . . . . . . . . 18

Order/Q uotation Form . . . . . . . . . . . . . . . . . . . 28

Ordering and Shipping I nformation . . . . . . . . . . 29

O rganic and O rganometallic Phases . . . . . . . . . . 17

PD F-2 Release 2009. . . . . . . . . . . . . . . . . . . . . . 14

PD F-2 Support Software . . . . . . . . . . . . . . . . . . 15

PD F Products Overview . . . . . . . . . . . . . . . . . . 36PD F-4+ 2009 . . . . . . . . . . . . . . . . . . . . . . . . . . 68

PD F-4/Minerals 2009 . . . . . . . . . . . . . . . . . . . . . 9

PD F-4/O rganics 2009 & 2010 . . . . . . . . . . 1011

PD F-4 Products . . . . . . . . . . . . . . . . . . . . . . . 611

Pow der D iffraction File . . . . . . . . . . . . . . . . . . . . 2

Powder D i ff racti on. . . . . . . . . . . . . . . . . . . . . . . 20

PP XRD -9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19

Printed Ind exes & Search Manuals . . . . . . . . . . . 17

Proceedings of the D enver X-ray Conference . . . 19

Search Manuals. . . . . . . . . . . . . . . . . . . . . . . . . . 17SIeve . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15

SIeve+ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11

Specialized Workshops . . . . . . . . . . . . . . . . . . . . 18

X-ray Spectrometry. . . . . . . . . . . . . . . . . . . . . . . 20

Vendors . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2124

WebPD F-4+ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9

IC D D , P D F and D enver X-ray Co nference and design are registered in the U .S. Patent and Trademark Office.The IC D D logo, P owder D iffraction File, DD View, SIeve, DD View+ and SIeve+ are trademarks of the JCP D SInternational Centre for Diffraction D ata.


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The PDF DatabasesRelease 2009 of the Powder DiffractionFile contains 628,155 uniq ue materialdata sets. Each data set contains dif-fraction, crystallographic and biblio-graphic data, as well as experimental,

instrument and sampling conditions,and select physical properties in acommon standardized format. ThePD Fs large size and co mprehensivematerial coverage is achieved throug hIC D D s historical sources of powderdiffraction data, I C D D s Grant-in-AidProgram, contributions, and biblio-graphic searches, as well as collabora-tions with international crystallographicdatabase organizations.

The database is designed and produced

in several different formats in order toserve different groups of users.

PDF-2 is a collaborative productbetween IC D D , FIZ and NIST andis designed for inorganic materialsanalyses. Many common organicmaterials from IC D D are added tothis database to facilitate rapid mate-rial identification.

PDF-4+ is an advanced databasecontaining the data from both thePDF-2 and ICDDs collaborationwith M PD S. This database has com-prehensive material coverage forinorganic materials and it contains

numerous features such as digitizedpatterns, molecular graphics andatomic parameters. M any new featureshave been incorporated into PD F-4+to enhance the ability to do quant ita-tive analysis by any o f th ree metho ds:Rietveld Analysis, Reference IntensityRatio (RI R) method o r Total P atternAnalysis. P D F-4+ is available on C D ,D VD , or accessed via the Int ernetusing WebPD F-4+ with a U SB com-patible dongle.

PDF-4/ Minerals is a subset oP D F-4+ , which includes the new fea-tures incorporated into P D F-4+ .

PDF-4/ Organics is a collaborativeproduct between ICD D and CC D CIt is designed to identify organic andorganometallic materials and alsocontains a few thousand inorganicmaterials, primarily pharmaceuticaexcipients to help with formulationanalyses and identification .

Printed Books and IndexesincludeIC D D s experimentally collected dif-fraction pat terns and search manualsThese materials have been producedannually for 59 years and are commonlyused as reference books.

The Powder Diffraction File

2 610.325.9814 www.icdd.com

The Powder Diffraction File

Data Entry Source 2009 2009 2009 2009 PDF-2 PDF-4+ PDF-4/Minerals PDF-4/Organics

00- ICDD 104,056 104,056 11,180 30,799

01- FIZ 104,487 64,090* 12,727* 3,309

02- CCDC 0 0 0 336,715*

03- NIST 10,067 4,480* 237* 21

04- MPDS 0 118,814 10,068 0

Total No. of Data Sets 218,610 291,440 34,212 370,844

New Entries in 2009 7,503 19,354** 4,605 29,304

Total No. with atomic coordinates 0 125,329 10,762 402

* MPDS ent r ies, cont ai ni ng more data, replace dupli cate reference patt er ns and ci ta ti ons fr om FI Z and N I ST ent r ies i n

PDF-4+ and PDF-4/ M inerals. PDF-4+ and PDF-4/ M inerals are the onl y two products that cont ai n data sour ces fr om

MPDS (04-LPF) . PDF-4/ Organi cs i s the sole product that cont ai ns data sour ced fr om CCD C ( 02-CSD ) .

* * Whi le 19,354 new ent r ies were added to the PDF-4+ dat abase, the product i ncreased by a net 6,038 ent r i es due pri mar i ly

to new ent r i es wi th atomi c coordi nate sets replacin g dupli cate ent r i es wi thout atomi c coordi nates.

WebPDF-4+ i s equi val ent t o PDF-4+ accessed vi a the I nter net.

Collaborative Partners

Cambridge Crystallographic Data Centre (CCDC),C ambridge, U KC ambridge Structural D atabase (CSD )

Fachinformat ionszentrum Karlsruhe (FIZ ), Karlsruhe,G ermanyInorganic Crystal Structure Dat abase (IC SD)

Nat ional Institute of Standard s and Technology (NI ST),Gaithersburg, Maryland

Material Phases Data System (MPDS),Vitz nau, Sw itzerlandLinus Pauling File (LPF)


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The PDF DatabasesValue

This catalog marks the fifth consecutiveyear that ICDD has not changeddatabase prices. D uring this timeframe,

the PD F datab ases have dramat icallyincreased in size and technical capability.Table 1, shown below, outlines theincreases in ent ries, searches and displayfields for the last five annual productreleases. This demonstrates IC D D scommitment and dedication, as a non-profit organization, to bring the highestvalue to the scientific community.

Enh anced capabilities were achievedby using a flexible database housing(Sybase ) combined with JAVA

point and click interfaces in our

associated software. This has enabledrapid grow th in b oth search and dis-play options, which can be selected,sorted, combined and displayed innearly limitless combinations. This

data mining capability has been inter-faced to a versatile graphic display andplotting program. Examples of out-put from these programs are shownthroughout this catalog.

The PDF Databases


Release 2005 2006 2007 2008 2009

PDF-4Searches 38 44 48 48 53

Display Fields 48 65 66 70 85

Entries:PDF-4+ 240,050 254,873 272,232 285,402 291,440

PDF-4/ Minerals 17,826 19,254 25,861 29,607 34,212

PDF-4/ Organics 265,208 286,464 312,355 341,540 370,844

PDF-2Searches 33 39 42 46 49

Display Fields 8 8 8 8 24

Entries 174,699 186,107 199,574 211,107 218,610

Table 1. Sear ch opti ons, di splay fi elds and entr y count s for the last 5 annu al releases of dat abase products i n both the PDF-2 and

PDF-4 product li nes. Sear ches and di splay fi elds ar e those avai lable wi th ICDD s embedded soft war e DDVi ew+, i n the PDF-4

product l i ne and t he opti onal program D DVi ew for the PDF-2 product l ine.

ICDDs MissionTo be the world center for quality diffraction data meeting the needs of thetechnical community. To promote the application of materials characterizationmethods in science and technology by providing a forum for the exchange ofideas and information and through publication of X-ray diffraction data.


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For R elease 2009, P D F users canexpect mo re data and more quality inall PDF databases. ICDD continuesto collect data from global sources,including collaborating database organ-izations. In recent years, I C D D has

been processing over 50,000 entriesper year and publishing a slightlysmaller number that pass through theIC D D q uality checking system andduplicate removal processes. All IC D Dentries can be traced to a uniq ue ref-

erence, typically a scientific publica-tion, but also t o cont ributions, g rantsand patents. G eneral characteristicsfor each database are described below

The PDF

4 610.325.9814 www.icdd.com

0

50,000

100,000

150,000

200,000

250,000

300,000

350,000

400,000

450,000

1941 1966 1971 1975 1978 1980 1982 1984 1987 1991 1994 1996 1998 2000 2002 2004 2006 2008

2009

PDF Growth

PDF-4+ PDF-4/OrganicsRelease Year

Entries

Release 2009 PDF-2 PDF-4+ PDF-4/Minerals PDF-4/Organics

Entries 218,610 291,440 34,212 370,844

Unique Formula 127,427 157,335 14,833 272,347

Authors 86,617 105,849 18,073 188,128

References 257,614 328,351 41,260 379,450

Journals/ Sources 2,211 2,273 1,068 1,428

Comments on Quality 136,077 213,555 29,474 217,864

Table 2. D atabase char acteri st i cs

Figur e 1. Growth of t he Powder D i f fr acti on Fi le

More data, higher quality


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The I C D D editorial process utilizesa com binat ion o f full-time scientificeditors, volunteer member field experts,and contracted subject matt er expertsto review and categorize the data.Prior to edito rial review, new and olddata are annually reviewed by a suiteof proprietary editorial programs thatgo thro ugh over 100 q uality checks,which flag inconsistencies and discrep-ancies for t he edito rs. The programsalso analyze similar entries throughbibliographic, property, diffractionand crystallographic data t o eliminateduplicates and assign cross-references.

This quality system identifies andremoves most errors before they arepublished in the Powder Diffraction

File. If errors are not resolved or ifinsufficient information is availablefrom the reference, then the entrymay be deleted or assigned a lowerquality mark. The comment sectionof the entry will tell the user the exactreason why the quality was lowered.In 2009, the total number of low-ered quality comments in PD F-2and P D F-4+ were actually decreasedbecause of recent edit orial processupdates, both by IC D D and IC D D sdatabase partners, that corrected

tho usands of ent ries.

Quality has also changed with time.This is attributed to improvements inanalytical instrumentat ion and analysissoftware. There is more frequentusage of certified standards, both forinstrument calibration and referenceanalyses. In addition, there are nowextensive data checking and editingprograms that analyze and removemany errors prior to publication,bot h for journal publication and pub-

lication as a reference in the PowderDiffraction File. The stat istics of q ual-ity improvements is demonstrated inFigures 2 and 3 for PD F-4+ andPD F-4/O rganics dat abases.

Improved Phase IdentificationThe quality improvements shownabove have a direct impact on phaseidentification processes. Independentof whether phase identification isperformed by classic d,I pair analysisor by total pattern comparisons, theaccuracy of the reference in compari-son to an unknown is improvedwith higher quality reference data. Allcommercial search/match programs

demonstrate improved multiphaseidentification when b oth high q ualityexperimental dat a and reference dataare compared. Programs that useresidual analysis have a more accurateresidual pattern when the referencepatterns are more accurate. This resultsin higher go odness of merit values (ornumbers), less false positives and animproved ability to analyze minor andtrace phases. As shown in the above

two figures, there are significantamounts of new high q uality referencedata being added to the PDF data-bases each year.

The phase identification process isalso facilitated by combining datasources from around the world. Anexcellent example is shown for PD F-4/Minerals where there are >10,000mineral entries from three of our co l-laborative database partners (see page

2). This allows the best quality datato be selected by your search/matchprograms from a d iversity o f mineratypes from around the world. Asshown in Table 1 (page 3), the availablemineral content has doubled in thelast 5 years by combining internationasources of data and having an I C D Dtask team of mineralogists work onidentifying and classifying mineracont ent from these sources.

The PDF


Figur e 2. H i stori cal t rend i n ent r i es meeti ng the highest qual i ty rat ing (star ) for

an ent r y in the PDF-4+ dat abase. A star qual i ty demonstrates consi stency in the

chemi str y, physical pr oper t ies, di f fr acti on and cr ystal lography of a mater i al .

Figur e 3. H i stori cal t rend i n ent r i es meeti ng the highest qual i ty rat ing (sta r ) for

an ent r y in the PDF-4/ Organi cs dat abase. A star qual i ty demonstrates consistency

i n the chemi str y, physi cal pr oper t ies, di f fr acti on and cr ystal lography of a mater ial .


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SubfilesO ver a period of several years, IC D Dhas applied the field expertise ofits members for the selection andeditorial evaluation of subfiles.Originally, subfile designations werejust applied t o the experimental pow -der diffraction data, but starting in2003 this system was applied to all

database cont ributions and sources tothe Po wd er D iffraction File. From20052007, this system was auto-mated resulting in dramatic contentincreases in all subfiles. Tod ay, all newdata are analyzed automatically forsubfile content, followed by editorialreview by field experts. This system isunique to the Pow der D iffraction Filedatabases in both its depth andbreadth o f analysis.

Subfiles help all users by t arget ing theanalysis and eliminat ing false positives.As databases grow to hundreds ofthousands of materials and tens ofmillions of d-spacings, the use of sub-files becomes an increasingly moreimport ant to ol. The subfile systemimproves any search process and nearlyall IC D D software distributors take

advantag e of IC D D s subfile systems.Look for this option with yourvendor software.

PDF-4 ProductsI dent i fy and Quanti tate

PD F-4 products are advanced data-bases containing the data from multipledatabase sources. These datab ases areadvanced in that t hey have an array oftools that supplement conventional

analyses. These tools include a fulsuite of data simulation programsenabling the use of neutron , electron,or synchrotron data, in addition toX-ray data. The simulations can alsobe tailored for various instrumentaand specimen characteristics, such asthe h igh resolution available in somesynchrotrons and the ability to simulate

nanoparticles for any reference materialThe databases have simulations forstandard powder diffraction, as welas EBSD and spot patt ern electrondiffraction. Several different algorithmsare automatically employed by theprograms depending on whetheratomic coordinates, powder data, orscattering factors are available fromthe entry information.

PDF-4 Products

6 610.325.9814 www.icdd.com

Figur e 4. Simu lat i on an d calcul at ion t ools avai lable in PD F-4+ demonstr ated for PDF 00-058-0382. From t he top left movingclockwi se, are the simu la ted di f fr acti on patter n, the exper imental powder pat ter n, uni t cell and atomi c str uctu re, bond an gles and

di stances, electron di f fr acti on spot pat ter n and EBSD patt er n.


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There are two new simulation featuresfor Release 2009. The electron dif-fraction simulation has been enhanced

to adapt for space group conditionsand electron form-factor intensities.An interactive panel show n on the farright in Figure 5 can change severalkey instrumental parameters (i.e.,radius, voltage, wavelength) andrecalculate the pattern on-the-fly.These features were added based oninput from users of the P D F who

work in electron diffraction. InFigure 5 on t he left, you w ill see a 2Dpattern simulator that can be used

to display X-ray, neutron or electrondiffraction dat a.

For quant itative analysis, the PD F-4product line offers the critical dataneeded to perform quantitation bythe Reference Intensity Ratio (RIR)method, Rietveld analysis or total pat-tern analysis. The simulation packageabove can be used to create digital

patterns for export into pat tern fittingrout ines or cluster analyses. IC D D ialso including digitized experimentapatterns with particular attention tocharacterizing semicrystalline materials(clays, powders) that are not weldescribed by a crystalline model.

Two features of the Powder D iffractionFile are shown in Figure 7. The toppattern is the experimental pattern forpolypropylene, the bottom pattern isthe crystallite size broadening simu-lation of the crystalline componentThe difference in the two patternsbetween 12 and 25 degrees twotheta, is predominately due to theamorphous content. In this mannerPD F-4+ can be used to examine bothcrystallinity and crystallite size effects

Da ta M i n ing

IC D D continues to add new searchesand display fields to the search anddisplay soft ware used in P D F-4+as shown in Table 1 on page 3. Alsearches and d isplays can be combinedproviding a nearly endless variety ofchoices for data mining. The results ofany search and display can be g raphically plotted. In 2009, nearly all thenew features were suggested by IC D Dmembers and users of the datab ase.

PDF-4 Products


Figur e 5. Two new simu lat ion f eatur es for 2009. Two dimensional di f fr acti on pat ter ns

are shown on t he left and an enhanced electron d i f fr acti on pat ter n simu lator i s shown

on t he r ight. These are acti vated f rom t he PDF ent r y.

Figur e 6. Exper iment al di f fr acti on pat ter n f or polypropylene. The st i cks represent the

cr ystal li ne component as descr i bed by the indexed uni t cell . The fu ll exper imenta l

pattern shows the basi c char acteri st i cs of t he crystal li ne pat tern, as well as the typi cal

small cr ystal li te size and amorphous component character ist ic of commercial mater ials.

Figure 7. Exper imental data ( red) for polypropylene, PDF 00-059-1502, shown

above and a d igit al simu lat ion (blue) based on the cr ystal li ne component of t he

same polymer shown below.

Figure 8. A tomi c envi ronment sear ch

for C s in a 12-membered cage (12-a) .


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Another new useful feature is theenhancement of t he coordinatesdisplay field. This is a flag that showsall the materials that have an atomiccoord inate set with t he entry. New in2009 is a second flag, show n in Figure9 as a gray check that indicates thatthere is a cross-reference to a struct urewith atomic coordinates. B y editorialdefinition, cross-references must havesimilar cell dimensions, volumes anddiffraction patterns with identicalspace groups and empirical formula.In such a manner, over 40,000 mate-rials without atomic coordinate setsare now cross-referenced to atomiccoordinates to facilitate Rietveldanalyses. A mouse click on the entry

with the gray check would pull up theentry data with an active link to theatomic coordinates in the cross-refer-ence section of the PD F card.

Figure 10 also demonstrates one ofseveral new display options. This figureshows the molecular volume, which isa cell volume divided by Z. As shownin the graph, this representationclearly distinguishes between theknow n po lymorphs of silicon nitride.U sing the point and click option, anypoint on the graph can display either

the diffraction data for that entry ora full entry display. Table 1 on page 3outlines both standard options, aswell as many new options for bothsearches and displays.

PDF-4 Products

8 610.325.9814 www.icdd.com

Figur e 9. A di splay output sear ch of select mineral cement phases. The Coords

column ind icates ent r i es wi th atomi c coordi nates wi th a black check and ent r i es wi th

cross-r eferences to atomi c coordi nat es i n gray check.

Figur e 10. Graphic out put f rom PDF-4+ plott i ng molecul ar volume determi nat ions

for Si3N4versus the cr ystal cell standardi zed volume. The three groupings cor respond

to the alpha, beta and gamma forms of Si li con N i tr i de. The gamma form wi th the

four point s on t he far left i s a high pressur e form wi th a small er molecul ar volume.

D i splay and graphi cs of molecul ar volume i s a new featur e i n 2009.

Preferred Computer Specifications

PDF-4+ WebPDF-4+ Minerals Organics Organics 2009 2009 2009 2009 2010IntelCore 2 Duo processors or equivalent*

Supported operating systems:

Microsoft Windows2000 SP4

Microsoft

Windows

XP

Professional SP3 (SP2) Microsoft WindowsVista

(32-bit) Business Edition SP1

NTFS file system required

System Memory** 2 GB 2 GB 2 GB 2 GB 2 GB

Installation requires free hard-disk space 6 GB 0.4 GB 1 GB 14 GB 16 GB

Requires U SB port , web access, internet brow ser IE 6. 0 or newer (or Firefox 2.0 or newer), and ab ility to open portsthroug h any existing firewalls. B rowser must allow Java and scripts to execute. C onnectivity speed should be a t least1.54 Mb ps with 3.0 M bps or higher preferred.

* Minimum specification for processor is Pentium IV or equivalent.

**M inimum system memory specification is 1 G B for Window s 2000 or XP , 2 G B for Vista .


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WebPDF-4+Do you need to work at home an dthe of f i ce? D oes your dat a n eed t o bel i ber ated? Look no fu r therI CD D i s now off er i ng WebPDF-4+!

WebPD F-4+ provides portability ofthe PD F-4+ datab ase via the Int ernet.It enables access to the ent ire suite ofprograms and data files, so that it isequivalent to PD F-4+ 2009. WebPD F-4+is delivered as a U SB compatible dongle,which supplies an access key to PD F-4+ .There is no need to work with a CDor D VD. The dong le is programmable,so that installation and renewals arehandled via the Internet.

WebPD F-4+ requires that you have

access to a high speed Internet lineand that your organization/site permitsInternet communication. Currently,WebPD F-4+ is compatible with some,but not all, OEM and vendor softwarepackages. You will need to check withyour software vendor if you want touse their software to interface toWebPD F-4+ . P D F-4+ is a large data-base with a complex relational data-base structure. Capability and speedcan be severely compromised if youare not accessing via a high-speed

Int ernet connection.

H ow i s WebPD F-4+ pr i ced?

WebP D F-4+ is priced ident ically toPD F-4+ . WebPD F-4+ can be usedwith site licenses or multiyear licenses.U sers can also co nvert their PD F-2license to WebP D F-4+ using o urconversion pricing.

H ow i s WebPDF-4+ li censed?

WebP D F-4+ is licensed similarly toPD F-4+ . I t is licensed for 12 months.

Yearly renewals are req uired.

H ow do I r egi ster my l i cense forWebPDF-4+?

The dongle must be registered at thelicensees main address or home base .In other words, it must be registeredaccording t o the end-user information(name of end-user, organization,address) that was received at IC D Dfor the initial license purchase.

H ow wi l l my l i cense r enewal behandl ed the foll owi ng year ?

All PD F-4 product s are handledthrough an automatic subscriptionservice. IC D D will bill you for the

new release of your WebP D F-4+product based on your original invoicedate for the license. For instance, ifyou purchased your initial license forWebPD F-4+ 2008 in September 2008,IC D D will bill you for WebPD F-4+2009 in September 2009.

Your license renewal and registrationwill be handled via the Internet, similarto your initial registration. You w ill berequired to download new softwareand register your product with eachnew release of the WebPD F-4+ .

Wher e can the dongle l i cense be used?

The WebPD F-4+ can be used o n anylocal computer meeting the specifi-cations listed on page 8 that hasaccess to a high-speed Internet con-nection. The dongle will validat e eachlog-in after registration. The donglemust always be present on the com-puter that you will be using to accessthe datab ase. Access is granted t o t heWebPD F-4+ only from a local com-

puter. If the dongle is plugged into acomputer server, it will not worksince it can not be used in a serverenvironment.

H ow long does i t t ake to down load thei ni ti al i nfor mati on fr om the dongle?

The initial dow nload from t he servertakes about one ho ur or less, depend-ing on your connection. You willneed to download software from theserver on each computer that you w illbe using.

PDF-4/Minerals 2009 34,212 mineral entries

10,762 mineral entries with atomiccoordinates

PD F-4/Minerals is a subset of PD F-4+which includes all of the features

incorporated into PD F-4+ . The databasecontent covers >95%of all classifiedmineral species as defined by Fleischer Gl ossar y of M ineral Speci es and theInternational Mineralogical Associa-tion. In addition to these classifiedmineral species, the database containsyet-to-be classified minerals, syntheticsinterlayer and solid solution variantsMany common minerals have beencharacterized through temperatureand pressure series. Overall, thisresults in an extensive database that

contains data from four differentdatabase sources, containing 34,212unique entries.

The data are annually peer reviewedby a task group of mineralogists. Thistask group assigns mineral groups andsupergroups, classifications, and proto-type structure types to assist userswith identification and analysis. PD F-4/Minerals includes 10,305 mineraentries that have been added from theLinus Pauling File and NIST. There

are 10,762 entries which includeatomic coordinates, pattern simula-tions and molecular graphics, asdescribed in the PD F-4+ product.

PDF-4 Products



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PDF-4/Organics 2009 & 2010You r e onl y un known un ti l you r eknown. The same is true with yourdat a. Why limit your dat a analysis forunknow n compound s to proprietary

dat abases? PD F-4/O rganics providescomprehensive coverage as the worldslargest X-ray powder diffraction dat a-base for organics and organometallics.PD F-4/O rganics is produced, incollaboration with the C ambridgeC rystal lographic D ata C entre, bycombining patterns for drug activecompounds calculated from t he Cam-bridge Structural D atabase (CSD )with polymers (including starches andcelluloses), common inorganic salts,excipients and pharmaceuticals. U ses

include: Mat erial Id entification

Formulat ion Analysis

Quantitative Analysis

Polymorph Identification

Crystallite Size Analysis

Mater i a l I denti f i cat i onpolymor ph scr een i ng, qual i ty contr ol ,dr ug & exci pi ent s i dent i fi cati on

The PD F-4/O rganics dat abase excelsin the identification o r fingerprint-ing of crystalline and no ncrystalline

phases. It is designed to identify themost complex formulations. Pureorganic databases do not performwell due to the common occurrenceof inorganic/organic and crystalline/semicrystalline blends in commercialformulations. U nlike many d atabases,our database is not aligned alongstrict chemical definitions (i.e., exclu-sively organic, fo rensic or pharmaceu-tical entries). While PD F-4/O rganicscontains predominately organic andorganometallic materials, it also co n-tains thousands of reference dataentries for polymeric and inorganicexcipients, common inorganic salts,and starting materials. We haveincluded all types of materials typi-cally found as reaction products andformulation ingredients.

For mu lat i on Anal ysi s

Formulation analysis by X-ray diffrac-tion is dependent on ident ification o f

each major ingredient in the formula-tion, followed by successive strippingof the identified peaks from theexperimental data and reanalysis ofthe residual pattern to identify thenext phase. M ultiphase identificationis only possible if you have a compre-hensive database (the right phases),and standardized, edited, high q ualityreference data to succeed in suc-cessive iterations of stripping andanalyzing residuals.

Quan ti tati ve A nal ysi s

PD F-4/O rganics, used in combina-tion with most vendor data analysisprograms, can provide rapid semi-quantitative and quantitative results.Identification can be q uickly followedby quantitative analysis with thecombination of the database andappropriate vendor software. ThePD F-4/O rganics dat abase enablesquantitative analysis by calculatingI/I c values for use by the ReferenceIntensity Ratio (RIR) method.

Every reference material can also beexpressed as a digitized pattern. Thedigitized patterns can be used to doquantitative analysis by total patternfitting techniques. In addition, every

powd er pattern that was derived froma single crystal analysis has a referencecitation to the original article andpublication , as well as the correspon-ding reference in the C SD .

Polymor ph I dent i fi cati on

Each po lymorph cont ains its ow n sig-nature powder pattern that is basedon the differences in interplanar dis-tances due to conformational changes.The dat abase has a large collection ofpolymorphs, particularly of common

commercial ingredients. The combina-tion of single crystal data, calculatedfrom the C SD, and powder data fromthe ICDD in the PDF-4/Organicsdat abase results in bro ad coverage formost com mon drug s. The size andextent of t he database results in tho u-sands of polymorphs. Similarly, thedatabase contains an extensive collec-tion of solvates, hydrates and salts.

Cr ystal l i te Si ze A nal ysi s

The PD F-4/O rganics database containsan interactive crystallite size calculationuseful for studying crystallite sizeeffects in any reference mat erial. This

can be used to study and simulatenanocrystall ine effects on XRPDpatterns or to study the effectivenessof particle reduction techniquescommo nly used in the pharmaceuticaindustry. D igital pattern calculationscan be adjusted for bo th instrumentaand specimen fact ors.

PDF-4/Organics 2010(Available November 2009)

Release 2010 is scheduled to haveover 400,000 organic and organo-

metallic entries. Entries include over31,000 I C D D experimental and370,000 CSD derived patt erns. Thisdatabase incorporates many of thefeatures and capabilities described forPD F-4+ (pages 1213 in this catalog)

New for 2010 >700 new experimental entries

~ 34,000 new calculated entries

>350 new pharmaceutical entries

Includes active pharmaceut icalingredients, polymorphs, salts,hydrat es, & excipients

~ 400 new full digital scans of rawexperimental XRP D patterns

2D XRPD ring pattern simulationfor all entries

New subfile designations for 2010:

Carbohydrates

Nucleosides & Nucleotides

Amino Acids & Peptides

Porphyrins, Corrins & Complexes

Steroids

Terpenes

Alkaloids

Stan dar d Featu r es

Includes SIeve+ as an added value

XRPD d-spacing & intensity dat a

C hemical formula & name

2D chemical structures

U nit cell and space groupinformation

Entries for NIST SRM compounds

PDF-4 Products

10 610.325.9814 www.icdd.com


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Real and simulated XRPDpatterns for nano materials

C alculated patterns to 60 2-theta

D ata mining capabilities:

Active PharmaceuticalIngredient Polymorphs

Excipient Po lymorphs

Pharmaceutical Salts & H ydrates

Pigments

Forensic-related Materials

Organic Functional Groups

C rystal Systems/Space G roups

C hemical & Structural Formulas

Chemical & Common Names

C rystal C ell P arameters includingVolume

Quality Marks, R-factors &Figures of Merit

Literature References

Pri ci ng i s avai lable for mu lt i year &si te l i censes.

PDF-4 Support Software

SIeve+ 2009

SIeve+ , IC D D s search indexingsoftware for the PD F-4 product line,provides rapid searching and identifi-cation o f materials using h ighly auto-mated H anawalt, Fink and Long 8

searches. SI eve+ takes advantag e ofthe remarkable computing power ofmodern PCs to rapidly performsearches on hundreds of t housands ofdata entries. SIeve+ features automatic

rotation of the 3 strongest l ines(H anawalt) or the 8 longest of thestrong est lines (Fink) or the 8 longestlines (Long 8) to look for matchesthat exhibit the best G oo dness ofMatch (GOM). The automatic rota-tions can be switched on/off inPreferences. For 2009, the G O M isnow weighted to better equilibratescoring o f matches with entries havinglarger and smaller numbers of peaks.The Pattern G OM compares alllines in the unknown pattern againstall lines in the reference pattern(s).The SIeve+ display allows a comparisonbetween the standard G OM and thepattern GOM. Extensive digitizeddata plotting functions allow compar-

isons betw een experimental dat a andSIeve+ search/match results.

SIeve+ wo rks with files cont aining alist of peaks (d-spacing/2-theta andintensity pairs) or files containing fullexperimental data (2-theta and inten-sity). A flexible text import er can reada w ide variety of input files. SIeve+ islinked with global searches andSearch P references from D D View+allow ing users to custom define theirown PD F subfile for SIeve+ based o nany of the 53 search method classesor combinations thereof. The resultsof SIeve+ can also be integrated intosearch criteria in D D View+ .

Total Patter n A nal ysi s Capabi li ti esusi ng an I n tegral I ndex for SI eve+

The Integral Index method has alsobeen incorporated into SIeve+ as atool for database users. This method

is based on a similarity index thatcompares diffraction patterns to a ref-erence pattern. In SIeve+ , an Int egraIndex is calculated for all candidatereference materials, based on theirdefault digital patterns.

SI eve+, a plu g-i n to DD Vi ew+, il i censed for an addi ti onal cost. I tacti vat es for a f r ee 30-day tr i alper i od or un ti l the product i s r egister ed

Featur i ng

Copy/paste operations from other

programs (i.e., M icrosoft Excel )for SIeve+ data entry

Increased speed for SI eve+Pat tern G O M calculations

Total Pattern Analysis: Integral Index

U ser specified fo rmatt ing forSIeve+ results tab le is now savedfor future sessions

Improved user interactions forselecting SI eve+ match candidat es

Improved database pre-screeningwith D D View+ searches providingmore focused matching with SIeve+

Im port full experimental d ata forSIeve+

Full pattern preview, backgroundremoval, smoothing, andinteractive peak finding with SIeve+

Int egral Ind ex calculations for fullpattern imported data

Automat ic SIeve+ dat a import forknown file types

PDF-4 Products


G raphic output from SI eve+ showing a 9 phase simulation of t he experimentaldata for a Vitapower Vitamin tablet. The simulation identifies a series of vitamins,excipients and minerals. The identification process matched 226 d-spacings inthe experimental pattern. The experimental data were taken at the ArgonneNational Light Source. Wavelengths andprofiles were adjusted for the experimental

conditions at the synchrotron. SI eve+ cansimulate X-ray, neutro n and electron diffrac-tion data. This identification also demonstratesthe power of using PD F-4+ , which is a multi-sourced database. Six phases originated fromIC D D experimental powd er references, twophases referenced IC SD sources and onephase referenced an LPF source. The identi-fication was made using the excipient andpharmaceutical subfiles in PD F-4+ as aninteractive filter with SIeve+ .


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PDF-4+ 2009 PDF-2 Release 2009Features: with DDView+ with DDViewTotal entries 291,440 218,610

Inorganic entries 262,365 189,528

Organic entries 33,466 33,270

Entries with atomic coordinates 125,329 0

Sear ch Classi fi cat i ons:All Names Search for com pounds: plus nom enclature fields Ambient/Non-ambient ANX Structural Formula search (IC SD entries only) Atomic Coordinates PDF-4*Atomic Environment Type new PDF-4*Autho rs Cell Axial Ratio search Authors Cell Molecular Volume/ Formula Unit Volume new newBib liographic: Autho r, Journal, Title, Year, C AS No., C od ens, Volume, Pag e Boolean operators can be mixed with Just/Only in Periodic Table C ell/Volume: Authors, C rystal, R educed (including ESD s) Color Comments C omposition Search: weight & atomic percentages

C ross-references page w ith each entry display NIST/ICSD to LPF PDF-4* Experimental to LPF PDF-4* Alternate patterns from Primar y & Primar y from Alternate

C rystal Symmetry D ensity: C alculated & Measured D ensity: Struct ure-derived density for LP F entries PDF-4*Search on any combination of D meas, D calc, and D struc Empirical Formula I/ I c Integral Index PDF-4*Lines: Long and Strong LPF Prot otype Structure search PDF-4* C hemical Formula order PDF-4*

Alphabetical order

PDF-4*Melting Point Mineral C lassification Mineral Name Mineral subclasses: Non-ambient and Synthetic Number of E lements Organic Functional G roup PD3 Pattern new PDF-4*Pearson Symbol Code Periodic Table Prototype Structure C hemical Formula order PDF-4* Alphabetical order

Quality Mark P quality markLPF prototype structure assignment PDF-4*

All calculated pattern entries R-factor Reduced C ell: C ell Axis C ell Volume

Smith-Snyder Figure of Merit (SS/FOM) Space G roups:

International Table SPG Author-D efined SPG

Subfile Zeo lite C lassification

* Available only in PDF-4+Bolded items signify new features.

Features Comparison

12 610.325.9814 www.icdd.com


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PDF-4+ 2009 PDF-2 Release 2009D i splay & Capabi li ti es: with DDView+ with DDView2D structures for experimental organic entries 3D structures for LP F entries: unit cell views, atomic environments PDF-4*Bo nd D istances/Angles display PDF-4*D igitized patt erns for experimental & calculated entries: PDF-4*

C alculated patterns: X-ray, electron and neutron PDF-4* Auto matic experimental data import for known file types Experimental dat a background subtraction (Sonneveld-Visser algorithm) Experimental data manual background subtraction new new Experimental data smoothing (Savitzky-Go lay algorithm) Experimental dat a peak finding (2nd derivative algo rithm) Experimental data manually add/ edit peaks new new Experimental data Ka2 stripping new newElectron Backscattering Patt ern (prototype) PDF-4*Simulated Electron D iffraction P attern PDF-4*G raphing C apabilities: 1/d or 2 x-axis units Add/ delete plots on-the-fly PDF-4* Advanced custom importing : Save custom setting s PDF-4* G raph results (x-y plot, catego ry plot, histogram) G raph individual element composition new Pro file functions: C rystallite size,P seudo -Voigh t, plus more PDF-4* G eometry types: D ebye-Scherrer, Bragg -Brentano, plus more PDF-4* 2-theta correction PDF-4* C ustom colors PDF-4* Scale intensities to highest peak PDF-4*

LPF Prot otype Structure search PDF-4* No t operator available for every search PD 3 Patterns: Raw experimental data PDF-4*PDF Entry Display: 3 strongest spacings in bo ld Atomic environment picture can be viewed on Structure tab of PD F Entr y PDF-4* Authors Cell Molecular Volume/ Formula Unit Volume new new C rystal Symmetry X data field

Empirical Formula new new Estimated Standard D eviation (ESD ) available for most numeric searches Footno tes for d-spacings Structural Formula new new U ser C omments Report view all user comments View up to 3 intensities at one time: fixed slit, variable, & integrat ed PDF-4*Ring Pattern new PDF-4*Search Results C apabilities: C alculations for mean, median, and ESD Ability to add any field directly to results from menu option new Flexible formulae sorting in search results PDF-4* O pen multiple PD F C ards at once

D atabase fields for display in search results, include, but n ot limited to : Ambient/Non-ambient new AuthorCellZ and XtlCell Z new PDF-4*

Authors Cell Molecular Volume/ Formula Unit Volume new new Autho rs cell volume PDF-4* Crystal cell (full coordinates) new C rystal cell volume, Autho rs cell volume new D4 to D10 and L4 to L10 new PDF-4* H as Atomic C oordinates PDF-4*Cross-Referenced Atomic Coordinates new PDF-4* Reduced cell (full coordinates) PDF-4* Smith-Snyder Figure of Merit (SS/FOM ) PDF-4*

Tota l P attern Analysis: In tegral Ind ex calculates/assigns a value PDF-4* comparing experimental data to that derived from PD F entries

* Available only in PDF-4+Bolded items signify new features.

Display & Capabilities Comparison



16/32

PDF-2 Release 2009

PD F-2 Release 2009, the latest install-ment of the historic Po wder D iffrac-tion File, is designed for inorganicmaterials analyses using automateddiffractomet ers. Fo r PD F-2 Release2009, the number of display fields hastripled from 8 to 24 to facilitat e moredata mining options. Release 2009contains data from the ICDD experi-mental powder data collection, as wellas data collected, edited and stan-dardized from the NIST and ICSDdatabases. Many common organicmaterials from the IC D D are addedto this database to facilitate rapidmaterial identification .

N ew Featu r es:

Tripled t he numb er of d isplay fieldsfrom 8 to 24

Added Structural Formula andEmpirical Formula to PD F entries

Added Authors Cell Molecular/Formula U nit Volume to P D F entries

H i ghli ghts:

218,610 entries (189,528 inorganic& 33,270 organic)

104,056 experimental entries

104,487 entries calculated from ICSD

10,067 entries calculated from NIST

7,503 new entries

1,504 new experimental entries

5,999 new entries from the ICSD

Retrieval softw are, such as IC D D sD D View o r vendors software, must

be used to view the data from PD F-2.

Customers using ICDDs supportsoftware (D D View and SIeve) needto purchase the current versions of t hesupport software. Retrieval softw areoffering search/match capabilities isavailable from ICD D s licensed distrib-utors and equipment manufacturer(see pages 2124). Check with yoursoftware vendor to confirm softwarecompatibility when purchasing orrenewing t o Release 2009.

Pri ci ng i s avai lable for mu lt i year &si te l i censes.

PDF-2 Release 2009

14 610.325.9814 www.icdd.com

Preferred Computer Specifications

PDF-2 Release DDView/SIeve 2009 with PDF-2Intel Core 2 Duo processors or equivalent*

Supported operating systems:Microsoft Windows 2000 SP4

Microsoft Windows XP Professional SP3

Microsoft Windows Vista

(32-bit) Business Edition SP1

NTFS file system required

System memory recommended** 2 GB 2 GB

Hard-disk space required 2.5 GB 3 GB

* M i ni mum speci fi cati on f or pr ocessor i s Pen ti um I V or equi val ent

* * M i ni mum system memory speci fi cati on i s 1 GB for Wi ndows2000 or XP, 2 GB for Vi sta

Figure 11. D i splay fi eld select i ons for D DVi ew now in clu des 24 opti ons. Avai lable

fi elds ar e shown on the left ; selected fi elds ar e shown on the r i ght. Fi elds can be added,

deleted and sor ted by the simple push but ton ar rows shown in the above figur e.


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PDF-2 Support SoftwareDDVi ew 2009

D D View 2009, IC D D s retrieval andviewing software, is designed to makeP D F-2 accessible as a stand -alon e

database operating in a Windowsenvironment . D D View provides display,search and dat a filtering capabilitiesfor the PD F-2 datab ase. Many cus-to mers using vendo r search/mat chsoftw are choose to purchase D D Viewas well, in order to perform furtheranalyses. E ach year, D D View isupdated to reflect annual changes inthe dat abase. Licensing D D View isthe best way to stay current withdatabase changes and it stronglycomplements other viewing and data

analysis software. The expanded listof features and capabilities for R elease2009 are listed on pages 1213.

Mor e D ata Mi ni ng!

In 2009, we expanded the data miningcapability of D D View by t ripling thenumber of display fields from 8 t o 24.The D D View display fields wo rk inter-actively with the 49 searches to providea wide range of data mining choices.

D isplayed dat a can be graphed andplotted as show n in Figure 12. Severalsearches can be combined using the H istory feature in D D View andthe data can be tabulated, sorted andgraphed by user selection. For thosedoing q uantitat ive analysis, tabulationsof I/I c are now available and can be

compared to the entrys q uality markand status so that the best referencecan be selected for the analysis.

N ew sear ch classi f i cat i ons

References search ad ded Volume

and Pag e searches Author s C ell M olecular/Formula

U nit Volume search

Increased search flexibility forC ompound Name, C ommonName, All Names, and D atab aseComments

N ew capabi l i ti es

Manual background removal

Experimental data operationsettings are now remembered

N ew PDF ent r y di splay

Tripled t he numb er of d isplay fieldsfrom 8 to 24

Added Structural Formula andEmpirical Formula to PD F entries

Added Authors Cell Molecular/Formula U nit Volume to P D Fentries

ICDD SUITE 2009DDView with SIeveIC D D SU ITE o ffers the viewing soft-ware that you need, along with searchindexing software that you want.

Althoug h available on o ne CD ,D D View and SI eve are licensed sepa-rately. SIeve is available only in theIC D D SU ITE, which offers licensingfor both D D View and SIeve. BothD D View 2009 and SI eve 2009 aredesigned to work with PD F-2 Release2009. Customers updating theirPD F-2 must update their softw are tomatch the release year update.

Mul ti year pr i ci ng i s avai lable forthe I CD D SU I TE when pur chasi ng

mu l ti year l i censes for PD F-2.SIeve 2009SIeve, IC D D s search indexing softwarefor the PD F-2 product line, providesrapid searching and identification ofmaterials using highly automatedH anawalt, Fink and Lo ng 8 searches.SIeve takes advantage of the remarkablecomputing power of modern PCs torapidly perform searches on hund reds

of thousands of data entries. SIevefeatures automatic rotation of the 3strongest lines (H anaw alt) or the 8longest of the strongest lines (Fink)or the 8 longest lines (Long 8) tolook for matches that exhibit thebest G oodness of Match (G O M). Theautomatic rotations can be switchedon/off in Preferences. For 2009, theGOM is now weighted to bet terequilibrate scoring of matches withentries having larger and smallernumbers of peaks. The Pat tern GOMcompares all lines in the unknownpattern against all lines in the referencepattern(s). The SIeve display allows acomparison between the standardG OM and the pattern G OM .

SIeve works with files containing a listof peaks (d-spacing/2-theta andintensity pairs) or files containing fulexperimental data (2-theta and inten-sity). A flexible text import er can reada wide variety of input files. SIeve islinked with global searches andSearch P references from D D Viewallowing users to custom define a SIeveinput filter based on any of the 49search method classes or combinationsthereof. The results of SIeve can also beintegrated into search criteria in DDView

SIeve is available only in th e IC D DSU ITE. SIeve, a plug-in to D D Viewis licensed for an additional cost. Itactivates for a free 30-day trial periodor unt il the product is registered.

Featur i ng

Copy/paste operations from otherprograms (i.e., M icrosoft Excel )for SIeve data entry

U ser specified formatt ing for SIeveresults table is now saved forfuture sessions

Improved user interactions forselecting SIeve match candidates

Im port full experimental d ata forSIeve

Full pattern preview, backgroundremoval, smoothing, andinteractive peak finding with SIeve

Automatic SIeve data import forknown file types

PDF-2 Support Software


Figur e 12. The relat ionship between

weight % Cer i a and uni t cell volume for

tetr agonal ly stabili zed Zi rconi a. Each

point represent s an exper iment al determi -

nat ion and data ent r y. Ful l data ent r i es

can be di splayed by cli ckin g on a pointor group of point s.


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Which database is right for you?

PDF-2 PDF-4+ Web PDF-4/ PDF-4/ PDF-4+ Minerals OrganicsI am working with inorganic compounds.

I am working mainly with organic compound s.

I am working mainly with minerals.

I wo rk in electron d iffract ion.

I need to work at the office and home.

I need t o d o q uantitat ive analysis.Rietveld Reference Intensity Ratio (RIR) Pattern Fitting

I need a database with atomic coordinates.

H ow many entries are in 218,610 291,440 291,440 34,212 370,844the dat abase?

H ow many entries are new 7,503 19,354 19,354 4,605 29,304for Release 2009?

I am using vendor software formy analysis. Which databases willwo rk with my vendor software?

Global software vendors provi de sear ch/ match softwar e thatinter faces wi th our dat abases.

You need to check wi th yoursoftware vendor for compat ibi l i ty.

What is the license term for 5 years 1 year 1 year 1 year 1 yearthe dat abase?

Multiyear license available

Site license available

Which Database?

16 610.325.9814 www.icdd.com610.325.9814 www.icdd.com


19/32

Printed Indexes & Search ManualsIC D D s printed indexes and manualsallow for searches and identificationof approximately 92,000 phasesdetermined from experimental data in

the Po wd er D iffraction File (Sets159). For PC users, IC D D offers anelectronic alternative, IC D D SU ITE,search/match software for all entriesin the PD F. (see IC D D SUI TE,above.)

A lphabet i cal I ndexes

( I nor gani c Phases)

H i ghl i ghts

63,642 phases

Phases sorted by chemical name

and chemical name fragments Lists three strongest lines, formula,

quality mark and PDF number foreach entry

Minerals indexed by mineralogicalname and classification

Indexes of C ements, C ommonNames, Explosives, Zeolites,Metals & Alloys andStrukturbericht Symbols

H anawalt Sear ch M anual

( I nor gani c Phases)

H i ghl i ghts

63,844 phases

Manual identification o f unknownphases using the H anawalt M ethod

U ses d-spacings of the three mostintense lines for searches

O verlapped data forexperimental error allowance

Or ganic & Or ganometal l i c

Phases

H i ghl i ghts

28,461 phases

H anawalt I ndex

Alphabetical Index

Organic Formula Index

C ommon Names Index

Alternate PDF Products

D ata Books

Set 59 of the Pow der D iffraction Filein book form, contains PDF cardimages for 1,500 new experimenta

patterns. Previous sets are also availablein book form. Sets 1 to 15 are availablein three volumes. Sets 16 through 36can be ordered in two-volume setsFor Sets 37 throug h 59, t he inorganicand organic subfiles have been com-bined in one volume each.

Set 59 H i ghl i ghts

1,500 new experimental patterns

d-spacings and intensities

When available:

C hemical formula

Miller indices

Chemical name

Physical dat a

Experimental conditions

Mineral name

O ptical data

Structural formula

Quality mark

Printed Books & Indexes



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Distributed ProductsThe following products, thoughrelated to X-ray diffraction, are notproduced by IC D D , but are distrib-uted under agreement with their

manufacturers.D ow Polymer Pat t er n Coll ect i on

This softcover publication offersmore than 150 polymers, reproducedin the form of diffractometer traces,collected from th e research laborato-ries of t he D ow C hemical Co mpany.

NI ST Cr ystal D ata Fi le,

Release J 1997

Available on C D -RO M, this compi-lation contains crystallographic and

chemical data on more than 230,000entries. Each entry contains reducedcell data, volume, space group andunit cell data, chemical name and for-mula and literature references. Pleasecontact ICDDs Customer ServiceD epartment for a copy of the requiredlicense agreement.

Scientific SupportActivities & ProductsIC D D offers a variety of educationalproducts designated to teach and

instruct both the new and experi-enced user. I C D D C linics are taughtby experienced instructors that havea variety of scientific backgrounds.This diversity enables the attendees toreceive a blend of both theory andresults-oriented practical experience.The weeklong format provides in-depth training, not offered in mostot her wo rkshops and symposia.

For educators and instructors, I C D Doffers the PD F-4+ database for edu-

cation al instructio n. Access is timelimited and password protected (insome cases). The Po wder D iffractionFile is complemented by the Educa-tional Resource Package, which pro-vides worked examples that utilizemany database features. P lease contactIC D D for further information.

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Learn the principles and techniquesof Rietveld analysis at this specializedworkshop. Now expanded to fivedays, attendees have the option oftaking t he th ree-day basic workshop,the two-day advanced workshop orboth together for a full week ofhands-on training. Participants musttake, or have taken in the past,IC D D s basic Rietveld wo rkshop aa prerequisite for attending theadvanced workshop.

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On-si te X RF & X RD

Tr aini ng Solut ions

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The IC D D can custo mize our lead-ing edge educational clinics to meet

the X-ray fluorescence or powd er dif-fraction training needs of youremployees. For over 15 years, theICDD has provided training to thewo rld s most renowned corporations,academic institutions and governmentagencies. With on-site training, youwill have the advantage of o ur facultymembers dedicated at tention, address-ing the specific needs of your staffall while working hands-on with yo urinstrument. A minimum of four

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EducationalResourcePackageIC DD s EducationalResource Packageis designed to beused individually or in combinationsas an effective teaching tool for powderdiffraction pat tern identification. Thethree-volume softcover set includes

U si ng the Powder D i f fr acti on Fi le,the Educati on D atabookand theEducati onal I ndexes.

The student workbook, U si ng thePowder Diffraction File, containsdescriptive mat erials, worked examplesand problem sets covering variousdisciplines employed in powder dif-fraction pattern identification. (TheIn structors G uide is available uponrequest.) The Educati on Databookcontains approximately 1,000 data

sets of selected patterns from thePD F, specifically chosen for teachingpurposes. The workbook covers variousmethods used in identification ofunknown phases and refers to thissubset o f the Po wder Diffraction File.The Educati onal I ndexesis a combinedAlphabetical, H anaw alt and FinkMethod search manual fo r use as partof t he Educat ional Resource Package.

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D XC is the wo rld s largest ann ualconference dedicated to the fields ofX-ray analysis. Experts in the field ofX-ray diffraction and X-ray fluores-cence gather for a week of wo rkshops,technical sessions and manufacturersexhibits.

Advances in X-ray Analysis(Proceedings of the Denver X-rayConference)

Over 52 years of history and experi-ence in the field o f X-ray analysis have

been captured on CD -RO M in thevolumes of Advances in X -ray AnalysisEach annual volume contains that yearsfull proceedings plus a cumulativesearchable author and subject indexfrom each D enver X-ray Conferenceproceedings since 1957. Volumes 1 to52 cont ain 3,055 art icles from expertsin the field of X-ray analysis. Volume52 includes the proceedings of the2008 D XC, as well as the 8th Interna-tional Conference on Residual StressesA cumulative volume, Volumes 139features page images of all the

manuscripts from t he D enver X-rayC onference from 19571995.

19571995 Volumes 139

1996 Volume 40

1997 Volume 41

1998 Volume 42

1999 Volume 43

2000 Volume 44

2001 Volume 45

2002 Volume 46

2003 Volume 47

2004 Volume 48

2005 Volume 49

2006 Volume 50

2007 Volume 51

2008 Volume 52

2009 Volume 53*

*available summer 2010

The CD -ROM functions in the Win-dows , U N I X /Linux and Macin-tosh environments. H yperlinks to theAdobe web site are provided in thesetup file should you need to instal

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PowderDiffraction

JournalICDDs quarterlyinternational journal

(4 issues and a sup-plement), PowderDiffraction, focuseson materials characterization employ-ing X-ray powder diffraction andrelated techniques. With feature articlescovering a wide rang e of applications,from crystal-structure determinationof polycrystalline materials to epitax-ial growt h of t hin films to ad vances inapplication software and hardware,this journal offers a wide range ofpractical applications.

In 2008, Powder D i ff r acti onbeganadd ing a supplement issue. Each year,the papers chosen for this issue arefrom a recent conference/w orkshop.These supplement issues represent,not only the commitment to bringthe very best in materials characteri-zation and techniques, but alsoemphasize the international scope ofPowder D i ff racti on.

ICDD, in collaboration with theD enver X-ray C onference Organizing

C ommitt ee, has increased services forthe subscribers of Powder D i ff racti onand authors of A dvances in X -r ay

Analysi s. Powder D i f fr acti oninstitu-tional subscribers who receive bothprint and joint print/ on-line versionswill receive the C D -RO M o f Volume53, Advances in X -r ay A nalysi s(avail-able summer of 2010). This effec-tively doubles the number of articlesannually available to Powder D i ff rac-t ionsubscribers and significantlyincreases the circulation for t he authorsin Advances in X -r ay A nal ysi s.

Subject cover age i ncludes:

Techniques and procedures inX-ray powd er diffracto metry

Advances in instrumentation

Study of materials includingorganic materials, minerals, metalsand thin film superconducto rs

Publication of powder data on newmaterials

Introduction to X-raySpectrometryThis self-study course consists ofeight audio cassett es narrated b y D r.Ron Jenkins along w ith an integrated200-page collection of illustrations,references and sources for furtherstudy. This self-paced course allowsthe student to review the theory,principles and practice of qualitative

and quantitative analysis using X-rayfluorescence spectrometry.

Grant-in-Aid Programwww.icdd.com/grants

O ne of IC D D s main objectives is toexpand the range of reference mate-rials by producing and cataloging

X-ray diffraction patterns. To furtherthis effort , IC D D supports a w elldeveloped program of grants toresearchers around the world toprovide high quality data. Each yearICDD extends financial support toqualified investigators in the form ogrants-in-aid, awarded on a com-pet itive proposal basis, fo r the prepa-ration of reference X-ray powderdiffraction dat a.

The durat ion o f a G rant-in-Aid is 12months with two cycles per yearC ycle I b egins 1 April and C ycle I Ibegins 1 October.

Benef i ts of fered t o gr an tees ar e:

Financial support to aid currentresearch

P ublication o f pattern(s), ifaccepted by t he Edito rialD epartment, in the Powd erD iffraction File

Receive calibration standards

P urchase certain prod ucts atreduced prices

Web-based access to t he list ofcompounds in the IC D D masterdatabaseincludes publishedpatterns, as well as patterns stillin the editorial process

First-time gran tees receive acomplimentary one-yearsubscription to Powder D if fr acti on


20 610.325.9814 www.icdd.com

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Global Distributors

Bruker AXS GmbHwww.bruker-axs.de

GE Sensing & InspectionTechnologies

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INEL Instrumentationwww.inel.fr

PANalytical B.V.www.panalytical.com

Rigaku Corporationwww.rigaku.com

Shimadzu Corporationwww.shimadzu.com

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ARGENTINA

M & A [email protected]: 54.11.4961.7777

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ICDD continues to work with vendors to have the database work seamlessly with a wide range of commercial dataanalysis programs. ICDD vendors provide ICDD products throughout the world. Vendors frequently offer additionaservices such as state-of-the-art X-ray analysis hardware, sophisticated custom software integration and regional supportservices. Many equipment manufacturers have offices worldwide, while regional distributors may represent severalcountries. Please visit their web sites for a complete list of their local branches.

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Assing [email protected]: 39.06.9067.0218

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Cientificos S.A. DE [email protected]: 52.555.741.1460

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Spectramex, S.A. De [email protected]: 52.55.5562.9289

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OF CH I NA

Beijing Purkinje GeneralInstrument Co., Ltdwww.pgeneral.comt: 010.6213.3636.3001

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Publications Import &Export Corp. (CEPIEC)[email protected]: 86.10.6251.4056

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Transmission Books &Microinfo Co., [email protected]

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SPAIN

Delca Consultores, [email protected]

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MedScience Technology.,[email protected]: 662.453.2007; 662.416.1255

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EDAX [email protected]: 201.529.4880

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Export Oil FieldSupply Co.


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24 610.325.9814 www.icdd.com

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Release 2009 of the Powder Diffraction FilePricesarein USdollars

PDF- 4 + 2 0 09 CD Code DVD Code List $ Academic $ NewSingle License F4C09 F4D09 8,250 5,775 Renewal2008 to 2009 F4RC09 F4RD 09 1,600 1,150

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