检查错误解释VALIDATION1DOC.docx
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检查错误解释VALIDATION1DOC.docx
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检查错误解释VALIDATION1DOC
CIF-VALIDATIONDOCUMENTATION(12-10-2000)
=======================================
ThisdocumentshouldprovideinformationontheCIF-validation
testsasspecifiedinthefile'check.def'andimplementedinPLATON.
#check.defcontainsthetests,errorthresholdsandwarningmessages
#issuedbytheprogramPLATONwhenruninthe'VALIDATION'mode
#
#ThisfileisreadwhenPLATONiscalledwiththe'-u'switch
#(e.g.'platon-usk1500.cif')
#
#-Testoutputwillbeintheorderasdefinedimplicitlybelow
#
#-Testsareidentifiedwiththree-digitnumbers
#_0xx-general
#_1xx-cell/symmetry
#_2xx-adp-related
#_3xx-intrageometry
#_4xx-intergeometry
#_5xx-coordinationgeometry
#_6xx-voidtests
#_7xx-varia
#
-------------------------------------------------------------------------------
_000-_013:
PseudoRequests
-------------------------------------------------------------------------------
Thissetofpseudorequestsgeneratesalistingofsomerelevantreportedand
calculateddataincludingtransmissionrangeandcompletenessofthe
dataset.
-------------------------------------------------------------------------------
_020:
CheckonR(int)
-------------------------------------------------------------------------------
R(int)shouldbewellbelow10%andintheorderofmagnitudeofthe
reportedR-values.R(int)mayberelativelymeaninglesswhenbasedonavery
limitednumberofaverageddata.
-------------------------------------------------------------------------------
_021:
Checkratioofobserved/expectednumberofreflections
-------------------------------------------------------------------------------
Theexpectednumberofreflectionscorrespondstothatinthe
asymmmetricunitoftheLauegroup.
Expectedratio:
less-or-equal1forcentrosymmetricstructuresand
lessthan2fornon-centrosymmetricstructures.
Reasonstoexceedthosenumberscanbe:
1-Systematicextinctionnotomittedfromtheobserveddatacount
2-Refinementwithredundant(i.e.notaveraged/unique)dataset.
-------------------------------------------------------------------------------
_022:
Checkforcompleteness
-------------------------------------------------------------------------------
Testfordatacompleteness.Theratioofthereportednumberofunique
reflectionsandexpectedfortheresolutiongiven.
-------------------------------------------------------------------------------
_023:
CheckTheta-max
-------------------------------------------------------------------------------
Checkresolutionofthedataset.Alertsareissuedwhen
sin(theta)/lambda<0.6
-------------------------------------------------------------------------------
_024:
CheckforFriedelAveragingPreferred
-------------------------------------------------------------------------------
AveragingofFriedelpairsispreferredforMoKadatasetscontaining
atomsnotheavierthanSi.UseMERG4forSHELXL97refinements.
-------------------------------------------------------------------------------
_025:
Checkh,k,l-range
-------------------------------------------------------------------------------
Checkreportedh,k,l-rangewithcalculatedrangebasedonreported
theta-max.
-------------------------------------------------------------------------------
_026:
Checkforweakdata
-------------------------------------------------------------------------------
Checkwhetherasufficientfractionoftheuniquedataisindeed
abovethe2sigmalevel.
-------------------------------------------------------------------------------
_030Checkonmeaningfullyrefinedextinctionparameter.
-------------------------------------------------------------------------------
Thistestcheckswhetherarefinedextinctionparameterismeaningful
i.e.whetheritsvalueissignificantlylargerthanitscorrespondings.u.
Ifnot,thisparametershouldberemovedfromthemodelandthestructure
refinedwithoutthismeaninglessadditionalparameter.
Thecurrentdefaultgivesawarningwhenitvalueiswithin3.33s.u.
-------------------------------------------------------------------------------
_032CheckS.U.oftheFlackparameter
-------------------------------------------------------------------------------
CheckmeaningfulnessofFlackparameter
-------------------------------------------------------------------------------
_033CheckdeviationofFlackparameterfromzero
-------------------------------------------------------------------------------
Checkvalidityofabsolutestucturedetermination
-------------------------------------------------------------------------------
_040CheckforthepresenceofH-atomsincarboncontainingcompounds.
-------------------------------------------------------------------------------
Alertfor'noH-atoms'inCIF
-------------------------------------------------------------------------------
_041ComparetheReportedandCalculatedSumFormula
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_042ComparethereportedandCalculatedMoietyFormula
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_043CompareReportedandCalculatedMolecularWeight
-------------------------------------------------------------------------------
Note:
atomicweightsusedinthecalculationofthemolecularweight
arethoseusedinSHELXL97.
-------------------------------------------------------------------------------
_044CompareReportedandCalculateddensity
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_045CompareReportedandCalculatedZ
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_046CheckonReportedZ,MW,D(calc)consistency
-------------------------------------------------------------------------------
D(calc)ascalculatedfromthereportedZandMWiscomparedfor
consistencywiththereportedd(calc).
-------------------------------------------------------------------------------
_050Testformugiven
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_051Testdiferenceofreportedandcalculatedmu
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_052Testforspecificationofabsorptioncorrectionmethod
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_053Testforspecificationxtal_dimension_min
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_054Testforspecificationxtal_dimension_mid
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_055Testforspecificationxtal_dimension_max
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_056Testforspecificationxtal_radius
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_057Testforabsorptioncorrectionneeded
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_058TestforTmaxspecified
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_059TestforTminspecified
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_060RRTest
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_061RR'Test
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_062RescaleTmin&Tmax
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_063Testcrystalsize
-------------------------------------------------------------------------------
Alertforcrystalswithatleastonedimensionprobablytoolargefor
thehomogeneouspartoftheXraybeamwhenusedfordatacollection
usingcrystalmonochromatedradiation.
Anexceptionwillbedatacollectionusingabeta-filteranda
sufficientlylargecollimator.
-------------------------------------------------------------------------------
_064TestforT(max).GE.T(min)
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_065Testforapplicabilityof(semi-)empiricalabs.corr.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
_070Test
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