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SubmittingXrayCrystallographicData
Onlydataandgraphicsintegraltothediscussionshouldbeincludedintheresultsanddiscussion.Ifthedataare
usedsolelyforconfirmingcompoundidentityorstereochemistry,astatementintheresultsanddiscussionor
experimentalsectionthattheassignmentissupportedbyacrystallographicstructuredeterminationisusually
sufficient.Sinceathermalellipsoidplotisrequiredinthesupportinginformation(seebelow),thereisnoneedto
includeaballandstickdrawingorthermalellipsoidplotinthemanuscriptfileunlessspecificfeaturesofthe
structurearebeingaddressedinthediscussion.
Forstructuresrefinedanisotropically,athermalellipsoidplot,preferablyfullpagesize,shouldbefurnishedasa
figureinthesupportinginformationforpublicationtheellipsoidcontourpercentprobabilitylevelshouldbe
reportedinthecaption.Abrieftextdescriptionofthesamplepreparationandcrystalstructuredetermination,and
aparagraphorsingletablesummarizingthecrystalparametersandrefinementmetrics,shouldaccompanythe
thermalellipsoidplotinthesupportinginformation.Multipagetablesofatompositions,bondlengths,andbond
anglesarenotneeded,sincethosedataareincludedintherequiredCrystallographicInformationFramework
(CIF)file(seebelow).Sphericalatomorwireframeplots,packingdiagrams,stereoviews,andothergraphics
mayalsobeincludedinthesupportinginformationwhenappropriate.

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Regardlessofthelevelofdetailofthediscussionofthestructure,afileinCrystallographicInformation
Framework(CIF)formatcontainingcompletedetailsofdatacollection,structuresolutionandrefinement,crystal
andunitcellparameters,andtablesofatomiccoordinatesandthermalparameters,bondlengths,bondangles,
andtorsionanglesshouldbefurnishedasSupportingInformationforPublication.Reflectionintensitydata
(structurefactortables)arenotrequired.Ifmorethanonecrystalstructureisbeingreported,theindividualCIF
filesshouldbecombinedanduploadedasasinglesupportinginformationfile.TheCIFfilesarerequiredwhether
ornotthedatahavebeendepositedinacrystallographicdatabase.
CIFfilesshouldbesavedintextonly(plainASCII)formatandshouldbeassignedfilenamesthatidentifythe
structurenumbersusedinthemanuscriptandthatincludea".cif"(not".txt")extension,forexample,
Compounds_14,_16,_and_23.ciftheyshouldnotbecombinedwithothertypesofsupportinginformationfiles.If
theCIFfilesweredepositedwiththeCambridgeCrystallographicDataCentrepriortomanuscriptsubmission,the
CCDCdepositionnumbersmaybeincludedwiththetextdescriptionofthestructuredeterminationinthe
supportinginformation,butcopiesoftheCIFfilesstillneedtobefurnishedasadditionalsupportinginformation
files.
Beforebeingsubmitted,theCIFfilesshouldbecheckedusingthefreecheckCIFdatavalidationtool.Any
reportedsyntaxerrorsshouldbecorrected.CopiesofthecheckCIFdatavalidationreportsarenotrequiredand
willnotbepublished.AuthorswhowishtofurnishthecheckCIFreports(inadditiontotherequiredCIFfiles)may
uploadthemasSupportingInformationforReviewOnly,notasSupportingInformationforPublication.

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