Checkcif所有检测内容汇总及解释

Checkcif所有检测内容汇总(PLAT002-129)以下内容均基于IUCr官方网站的说明，同Platon软件有少许差别，请注意分辨。Checkcif所有检测内容汇总及解释（1-7）PLAT002Type_2Reportnumberofatomsiteswithdistance/anglerestraints警告内容：002_ALERT_2_GNumberofDistanceorAngleRestraintsonAtSite官方解释：ThisALERTreportsthenumberofatomicsitesthatareflaggedasdistanceoranglerestrained(D-Flag)警告详解：精修中使用了DFIX等距离限制命令，可以在cif文件中_atom_site_refinement_flags_posn上读出，该位上是D则表示被限制。解决 方法 快递客服问题件处理详细方法山木方法pdf计算方法pdf华与华方法下载八字理论方法下载 ：一般无需解决，限制命令有合理解释即可。去掉一些非必要的限制可以消除。PLAT003Type_2Reportnumberofnon-HatomswithUisoorUijrestraints警告内容：003_ALERT_2_GNumberofUisoorUijRestrainednon-HAtoms官方解释：ThisALERTreportsthenumberofnon-HatomsthatareflaggedashandledwithUisoorUijrestraints(U-Flag).警告原因：精修中使用了DELU等温度因子限制命令，可以在cif文件中_atom_site_refinement_flags_adp上读出，该位上是U则表示被限制。解决方法：一般无需解决，限制命令有合理解释即可。去掉一些非必要的限制可以消除。PLAT004Type_5ReportDimensionalityofpolymer警告内容：004_ALERT_5_GPolymericStructureFoundwithDimension官方解释：ThisALERTreportsonpolymericnetworksandtheirdimensionalityasfoundinthecrystalstructure.Note:Polymericstructurescanbelegitimateorduetoanerroneousstructureanalysis.警告原因：结构中存在多维结构。解决方法：一般无需解决，有合理解释即可。需要注意检查是否有不正确的成键。PLAT005Type_5Checkforrefinementinstructionfile警告内容：005_ALERT_5_GNo_iucr_refine_instructions_detailsintheCIF官方解释：No'refinementdetails'recordwasfound.ActaCryst.requirestheinclusionofthelastshelxl.resfile(incaseofaSHELXLorXLrefinement)intheCIFembeddedbetweenrecordswithsemicolonsinposition1,precededbyan_iucr_refine_instructions_details'record.Note:SHELXL2014willautomaticallyincludethefinal.resasanembeddedcommentwiththedataname'_shelx_res_file'.警告原因：cif文件中缺少res文件。解决方法：使用ShelXL2014进行精修可以自动将res文件加入到cif文件中。PLAT006Type_5CheckforExtinctionparameterrefinement官方解释：ThisALERTreportstherefinementofanextinctionparameter.SHELXLcorrectsFobsvaluesintheFCFforExtinction.JANAnot.警告原因：精修中采用了消光精修（EXTI）。解决方法：一般无需解决，有合理解释即可。需要注意检查消光系数是否有意义，即值远大于误差。PLAT007Type_5ReportonunrefinedD-Hatoms警告内容：007_ALERT_5_GNumberofUnrefinedDonor-HAtoms官方解释：ItisstandardpracticetorefineHydrogenatomsonheteroatomsasproofoftheircorrectassignment.警告原因：有氢键供体原子进行了限制性精修。解决方法：去掉AFIX命令，将供体原子上的氢坐标照自由变量精修。PLAT011Type_1TestforanyATOMSfoundinCIF官方解释：NoatomcoordinatesweredetectedintheCIFpriortotheU(i,j)loop.警告原因：cif文件中没有任何原子的信息。解决方法：一般不会出现，除非是只拟合晶胞参数。如果误操作删除了原子信息，只需要从新精修生成cif文件即可。PLAT012Type_1Checkfor_shelx_res_checksum官方解释：TheCIFcontainsa_shelx_res_filerecordbutnotanassociate_shelx_res_checksumrecord.警告原因：cif文件中包含_shelx_res_file记录，即res文件的内容，但是缺少_shelx_res_checksum这一信息。解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。PLAT013Type_1Checkfor_shelx_hkl_checksum官方解释：TheCIFcontainsa_shelx_hkl_filerecordbutnotanassociate_shelx_hkl_checksumrecord.警告原因：cif文件中包含_shelx_hkl_file记录，即hkl文件的内容，但是缺少_shelx_hkl_checksum这一信息。解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。PLAT014Type_1Checkfor_shelxl_fab_checksum官方解释：TheCIFcontainsa_shelx_fab_filerecordbutnotanassociate_shelx_fab_checksumrecord.警告原因：cif文件中包含_shelx_fab_file记录，即fab文件的内容，但是缺少_shelx_hkl_checksum这一信息。解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。PLAT015Type_5Checkforrefinementreflectionsdetails(SHELXL20xy)官方解释：NoembeddedreflectionrecordwasfoundintheCIFfilethatwascreatedwithSHELXL20xy(orXL).SHELXL20xyautomaticallyincludesthe'.hkl'filethatwasusedintherefinement(alongwiththefinal'.res'file)asanembeddedcommentwiththedataname'_shelx_hkl_file'.Donotchangethisdatanamein_iucr_refine_reflections_details.Sucharecordisusefulforarchivalandfollow-upcalculations.警告原因：cif文件中未包含hkl和res文件信息，这些对审稿和后续修正是十分有用的，建议将hkl和res文件包含进cif文件中。解决方法：使用shelXL2014进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。（如果使用OLEX2的话，在Report里选择IgnoreHKL/RES即可）PLAT016Type_5CheckforrefinementFABfile(SHELXL20xy)Noembedded.fabrecordwasfoundintheCIFfilethatwascreatedwithSHELXL20xy(orXL).SHELXL20xyautomaticallyincludesthe'.fab'filethatwasusedintherefinement(alongwiththefinal'.res'&'.hkl'files)asanembeddedcommentwiththedataname'_shelx_fab_file'.Donotchangethisdataname.Sucharecordisusefulforarchivalandfollow-upcalculations.警告原因：cif文件中未包含fab文件信息，这对审稿和后续修正是十分有用的，建议将fab文件包含进cif文件中。（fab文件在SQUEEZE里使用较多）解决方法：使用shelXL2014进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。（如果使用OLEX2的话，在Report里选择IgnoreHKL/RES即可）PLAT017Type_1ChecktheConsistencyofScatteringType官方解释：Checkforthecorrectscatteringtypeassignmenttothisatom.警告原因：检查原子的散射类型是否正确。解决方法：一般不会出现，注意区分是中子衍射还是X射线衍射即可。PLAT018Type_1Check_diffrn_measured_fraction_theta_maxandfullidentical官方解释：_diffrn_measured_fraction_theta_max.NE._full.Thereportedvalueof_diffrn_measured_fraction_theta_fullisnotequaltothereportedvalueof_diffrn_measured_fraction_theta_maxwith_diffrn_reflns_theta_maxand_diffrn_reflns_theta_fullreportedasequal.警告原因：cif中_diffrn_reflns_theta_max和_diffrn_reflns_theta_full相等，但是_diffrn_measured_fraction_theta_max和_diffrn_measured_fraction_theta_full不相等。解决方法：一般不会出现，多数是手动填写cif时填写错误所致。更改成正确的数值即可。PLAT019Type_1Check_diffrn_measured_fraction_theta_max/fullconsistency警告内容：019_ALERT_1_C_diffrn_measured_fraction_theta_full/_max<1.0官方解释：_diffrn_measured_fraction_theta_full/_max<1.0$FReport.Thereportedvalueof_diffrn_measured_fraction_theta_fullislessthanthereportedvalueof_diffrn_measured_fraction_theta_max.Theirratioisreportedwhenlessthan1.0.Whentheta_fullislessthantheta_maxsuchavalueindicatesthattherearerelativelymorereflectionsmissingatlowerresolution.警告原因：一般来说_diffrn_measured_fraction_theta_full要大于等于_diffrn_measured_fraction_theta_max。当_diffrn_measured_fraction_theta_full小于_diffrn_measured_fraction_theta_max表明低角度点有较大量的丢失。解决方法：重新还原数据或者重新收集数据。补充知识：Cif项：_diffrn_reflns_theta_max官方解释：Maximumthetaangleindegreesforthemeasuredintensities.Thefractionofuniquereflectionsmeasuredouttothisangleisgivenby_diffrn_measured_fraction_theta_max.中文解释：所有衍射数据的最大theta角即为_diffrn_reflns_theta_max。通过_diffrn_reflns_theta_max算出的数据完整度即为_diffrn_measured_fraction_theta_max。Cif项：_diffrn_reflns_theta_full官方解释：Thethetaangle(indegrees)atwhichthemeasuredreflectioncountisclosetocomplete.Thefractionofuniquereflectionsmeasuredouttothisangleisgivenby_diffrn_measured_fraction_theta_full.中文解释：衍射数据接近完整时的theta角即为_diffrn_reflns_theta_full。通过_diffrn_reflns_theta_full算出的数据完整度即为_diffrn_measured_fraction_theta_full。按照定义，_diffrn_reflns_theta_full会小于等于_diffrn_reflns_theta_max。按照定义，当衍射数据合格时，_diffrn_measured_fraction_theta_full会大于等于_diffrn_measured_fraction_theta_max；当小于时，会报PLAT019的Alert。PLAT020Type_3CheckRint警告内容：020_ALERT_3_AThevalueofRintisgreaterthan0.12.........0.307Report官方解释：ThevalueofRint(i.e._diffrn_reflns_av_R_equivalents)shouldnormallybeconsiderablylessthan0.12andintheorderofmagnitudeofthereportedR-values.Rintmayberelativelymeaninglesswhenbasedonaverylimitednumberofaverageddata.Highervaluesshouldbeaccompaniedbyasuitableexplanationinthe_publ_section_exptl_refinementsection.However,authorsshouldfirstensurethattherearenotoverlookedproblemsassociatedwiththedataorthespace-group.Elevatedvaluesfor_diffrn_reflns_av_R_equivalentsmaybeindicativeofaneedtorecollectthedatafromacrystalofhigherqualityorthatthereisaproblemwiththedatatreatment.Considerthefollowing:(a)Theabsorptioncorrectionsareinadequateorinappropriate.(b)Theoverallqualityofthedatamaybepoorduetothecrystalquality.(c)Thecrystalisveryweaklydiffracting,sothatalargeproportionofessentially"unobserved"reflectionsarebeingusedintherefinement.Youshouldconsiderusingabettercrystaloradatacollectionatlowtemperatureand/or,ifthecompoundisorganic,usingCuradiation.(d)YouareworkinginthewrongcrystalsystemorLauegroup.(e)Youhaveonlyaverysmallnumberofequivalentreflections,whichmayleadtoartificiallyhighvaluesof_diffrn_reflns_av_R_equivalentsNotethatif_diffrn_reflns_av_sigmaI/netIisalsolarge,thequalityofthedatashouldbeconsideredtobesuspect.警告原因：Rint值（cif文件中_diffrn_reflns_av_R_equivalents项）一般来说应小于0.12。Rint值是对衍射数据的统计值，当数据冗余度低时Rint值意义不大。当Rint值较大时，需要在cif中_publ_section_exptl_refinement项下进行合理解释。作者应首先判断数据本身和空间群存在易被忽视的问 题 快递公司问题件快递公司问题件货款处理关于圆的周长面积重点题型关于解方程组的题及答案关于南海问题 。Rint高表明需用质量好的晶体重新收集数据或者表明数据处理有问题。当Rint高时可从如下方面考虑：（a）吸收校正未做或不合适。（b）由于晶体质量一般导致数据质量差（c）晶体本身衍射能力弱，大量“不可见”衍射点被用于精修过程。建议采用更好的晶体在低温下收集数据，如果化合物为有机物，采用Cu靶进行试验。（d）晶系或者Laue群定错。（e）等效点少或者冗余度低可能会导致Rint值高。注意当_diffrn_reflns_av_sigmaI/netI值高时，数据质量可能很差。解决方法：首先确认晶系和Laue群。再尝试用Shel9990.84切去部分高角度的点。再尝试重新还原和校正数据。如果都不行就只能重新挑选质量好的晶体在低温下用Cu靶收集数据了。PLAT021Type_4CheckExpectednumberofReflections(Max=1Centro,2-non-centro)官方解释：TheexpectednumberofreflectionscorrespondstothatintheasymmetricunitoftheLauegroup.Expectedratio:less-or-equal1forcentrosymmetricstructuresandlessthan2fornon-centrosymmetricstructures.Reasonstoexceedthosenumberscanbe:1-Systematicextinctionsnotomittedfromtheobserveddatacount.2-Refinementwithredundant(i.e.notmerged/unique)dataset.3-SHELXLHKLF5Refinement警告原因：针对富余的独立衍射点的测试。实际独立衍射点数在cif文件中_reflns_number_total项给出；期望独立衍射点数相当于Laue群中不对称单元的衍射点的个数，这个数值通过晶胞参数、空间群、thetamax算出。对于中心对称空间群，二者的比应小于等于1；对于非中心对称空间群，二者的比应小于2。远超过上述数值会有Alert，产生的原因有：系统消光的衍射点未被扣除。使用未被合并的数据进行精修。使用HKLF5格式的数据进行精修。解决方法：一般不会出现。如果数据未合并需要合并数据。PLAT022Type_3CheckExpectednumberofReflections(completeness)官方解释：Testfordatacompleteness.Theratioofthereportednumberofuniquereflectionsandexpectednumberofreflectionsfortheresolutiongivenisreported.Theratiocanbelowduetoamissingcuspofdatawhencollectedwitha2D-detector.Alternatively,thewrongasymmetricpartofreciprocalspacewascollectedonaserialdetectorsystem.警告原因：该项为针对缺少衍射点的测试。当实际独立衍射点远小于期望值时，会给出Alert。产生的原因有使用面探检测器收集数据缺失或者倒易空间收集错误。解决方法：重新还原数据或者重新收集数据。PLAT023Type_3CheckTheta-Max官方解释：Checkresolutionofthedataset.Alertisissuedwhensin(theta)/lambda<0.6警告原因：检查数据分辨率。当sin(theta)/lambda<0.6时表明数据分辨率低。解决方法：重新还原数据或者重新收集数据。PLAT024Type_4CheckforrequiredFriedelpairaveragingZ<=Si(Obsolete1/1/2011)官方解释：AveragingofFriedelpairsisadvisedwhenindicatedbyalarges.u.ontheFlackparameter.Larges.u.valuesindicatethattheanomalousscatteringpoweristoosmallincombinationwiththedataqualityathandtomeritrefinementwithanon-averageddataset.ThiswillgenerallybethecasewithMoKadatasetsforstructurescontainingatomsnotheavierthanSi.ThevalueoftheFlackparameterwillbelargelymeaninglessanywayforlarges.u.values.UseMERG3orMERG4incaseofrefinementwiththeSHELXL97program.Non-compliancewiththeaboveforvalidscientificreasonsshouldbediscussedindetailintheexperimentalsectionofthepaper.警告原因：当Flack系数的误差较大时，表明反常散射能力弱。一般与体系中没有重原子有关。可以将Friedel对合并进行精修。解决方法：一般不会出现。使用MERG3或者MERG4合并Friedel对精修即可。PLAT025Type_1CheckforHmin..Lmax官方解释：Checkreportedh,k,l-rangewithcalculatedrangebasedonreportedtheta-max.警告原因：报道的hkl范围和计算得到的hkl范围不一致。解决方法：一般不会出现。精修重新生成cif文件即可。PLAT026Type_3Checkforweakdata警告内容：026_ALERT_3_BRatioObserved/UniqueReflectionstooLow官方解释：Checkwhetherasufficientfractionoftheuniquedataisindeedabovethe2sigmalevel.警告原因：独立衍射点中可见衍射点比例低。解决方法：可以尝试用shel命令切去一部分高角度点，如果不行就只能重新收数据了。PLAT027Type_3Check_diffrn_reflns_theta_full官方解释：Ideally(andarequirementforpublicationinActaCrystallographica),thedatasetshouldbeessentiallycomplete,asdefinedby-diffrn-measured-fraction-theta-full(closeto1.0),uptosin(theta)/lambda=0.6(i.e.25.24degreesMoKa).Thethreemajorcausesofincompletedatasetsare:1-Amissingcuspofdataduetodatacollectionbyrotationaroundthespindleaxisonly(standardonsomeimage-platesystems).Cure:collectanadditionaldatasetafterremountingthecrystal.2-TheDENZOimageprocessingpackagehasproblemswithcertainstrongreflections.Theyareoftenexcludedfromthedataset.Cure:Addanadditionalscanatlowerpowersettinginordertoincludestrongloworderreflections.3-Incompletescans.警告原因：当数据完整度接近1，theta角应满足sin(theta)/lambda大于等于0.6时，小于0.6时会给出Alert。数据完整度低的原因主要有：数据收集策略时探测器只围绕主轴线转动，可以重新把晶体放置在载晶台上补充数据。数据处理时强点由于无法处理被排除，可以减少曝光时间减弱衍射强度。扫描不完整。解决方法：可以尝试用shel9990.84切去一部分高角度点，如果不行需调整曝光时间重新收集数据。PLAT028Type_3Checkthereported_diffrn_measured_fraction_theta_max官方解释：Ideally,thereported'_diffrn_measured_fraction_theta_max'value,correspondingtotheta-max,shouldbecloseto1.0.警告原因：theta-max角度下数据点部分缺失。解决方法：使用shel命令适当截去少量高角度点即可。PLAT029Type_3Checkthereported_diffrn_measured_fraction_theta_full警告内容：029_ALERT_3_B_diffrn_measured_fraction_theta_fullLow.官方解释：Ideally(andarequirementforpublicationinActaCrystallographica),thisfractionshouldbecloseto1.0fortheta-fullgreaterorequaltosin(theta/lambda)=0.6(i.e.25.24degreesforMoKaand67.7degreesforCuKaradiation).Thethreemajorcausesofincompletedatasetsare:1-Amissingcuspofdataduetodatacollectionbyrotationaroundthespindleaxisonly(standardonsomeimage-platesystems).Cure:collectanadditionaldatasetafterremountingthecrystal.2-TheDENZOimageprocessingpackagehasproblemswithcertainstrongreflections.Theyareoftenexcludedfromthedataset.Cure:Addanadditionalscanatlowerpowersettinginordertoincludestrongloworderreflections.3-Incompletescans,possiblybasedonerroneouslyassumedhigherthanactualsymmetry.Note:Thedefaultvalueof_diffrn_measured_fraction_theta_fullthatisautomaticallycalculatedandinsertedintheCIFbySHELXL-97mightgenerateA-levelALERTSwhensignificantnumbersofreflectionsaremissingathigherthetavalues.InordertoavoidsuchanALERT,substitutethevaluescalculatedwiththeSHELXLinstruction'ACTA50'for_diffrn_reflns_theta_fulland_diffrn_measured_fraction_theta_fullrespectively.ForMo-radiation,correspondingvaluesof25degees(orhigher)and0.99(orhigher)areexpected.(SeeSHELXLmanual).PLATONmaybeusedtoanalysethecaseathand(byinvokingeitherthe'FCF-VALIDATION'modeorthe'ASYM-VIEW'mode).警告原因：当theta-full满足sin(theta/lambda)大于等于0.6时，数据完整度低。原因同PLAN027相同。解决方法：可以尝试用shel9990.84切去一部分高角度点，如果不行需调整曝光时间重新收集数据。PLAT030Type_1Check_diffrn_reflns_number>=reflns_number_total官方解释：Thenumberofmeasuredreflectionsshouldbeequalorgreaterthanthenumberofuniquereflections.警告原因：收集衍射点数应大于等于独立衍射点数。解决方法：一般不会出现，重新精修生成cif文件即可。Checkcif所有检测内容汇总及解释（8）PLAT031Type_4CheckneedforExtinctionCorrectionParameter警告内容：031_ALERT_4_ARefinedExtinctionParameterwithinRange官方解释：Thistestcheckswhetherarefinedextinctionparameterismeaningfuli.e.whetheritsvalueissignificantlylargerthanitscorrespondings.u.Ifnot,thisparametershouldberemovedfromthemodelandthestructurerefinedwithoutthismeaninglessadditionalparameter.Thecurrentdefaultgivesawarningwhenitsvalueiswithin3.33s.u.SHELXL97-2willnotallownegativevaluesleadingtoill-convergenceandnon-zeromaximumshift/errorvalues:removeextinctionparameterfromtherefinement.警告原因：消光系数误差较大，系数值小于3.33倍的误差，消光系数无意义解决方法：删除EXTI命令再精修即可。PLAT032Type_4ChecksuFlackParameter警告内容：PLAT032_ALERT_4_GStd.UncertaintyonFlackParameterValueHigh.官方解释：Checkthevalidityoftheabsolutestructuredetermination.Ahighsuindicatesthattheexperimentaldatadonotsupportthedeterminationoftheabsolutestructure.ThiswillgenerallybethecasewithlightatomMoKadatawheref"isnearlyzero.Note:UsetheTWIN&BASF0.0instructionsinSHELXL97.ThedefaultFLACKparameterisnotalwaysreliable,inparticularwhenstronglycorrelatedwiththepositionoftheorigin(e.g.alongyinspace-groupP21).PleaserefertoFlack,H.D.&Bernardinelli,G.(1999)ActaCryst.A55,908-915and(2000)J.Appl.Cryst.,33,1143-1148.警告原因：检查绝对构型的确定结果的正确性。当Flack系数的误差值高时表明试验数据无法支持绝对构型的确定结果。一般来说都是由于使用了Mo靶进行衍射试验且分子中没有重原子，导致误差值过大。解决方法：将_chemical_absolute_configuration项后面的值改成句点（.）。PLAT033Type_4CheckFlackParametervalue警告内容：PLAT033_ALERT_4_GFlackxValueDeviates>3.0*sigmafromZero.官方解释：Checktherelevance/validityoftheabsolutestructuredetermination.PleaserefertoFlack,H.D.&Bernardinelli,G.(1999)ActaCryst.A55,908-915and(2000)J.Appl.Cryst.,33,1143-1148.AvalueoftheFlackparameterthatdeviatessignificantlyfromzero(takingintoaccounttheassociateds.u.)mightindicatethattheabsolutestructureshouldbeinvertedincaseofavaluecloserto1.0thantozero.Avaluecloseto0.5maybeindicativeofaninversiontwinoramissedcentreofinversion.Forvalidabsolutestructureassignments,abs(x)shouldbelessthan2*s.u.,withsu<0.04.Forenantiopurecompounds,s.u.shouldbelessthan0.1.警告原因：检查Flack系数值的正确性，当Flack系数值远不为0时可能表明需要将绝对构型翻转从而使Flack由1改变为接近于0。当Flack系数值接近0.5时表明该晶体可能为倒反孪晶或者该模型缺失对称中心。当Flack系数值小于2倍的误差值，且误差值小于0.04时，可以确定绝对构型。当为光学纯化合物时，误差值应小于0.1.解决方法：当Flack系数值约为1时，可以使用inv-f（Olex2中）命令翻转构型。当Flack系数约为0.5时，可以采用Platon升高空间群或者TWIN指令进行孪晶精修。Checkcif所有检测内容汇总及解释（9）PLAT034Type_1CheckforFlackparametervaluespecifiedZ>Si,non-centro官方解释：NoFlackparametervaluegivenfornon-centrosymmetricstructurewithheaviestatomZ>Si.Thismightbeintentional.警告原因：非中心对称结构中存在重原子，却未给出Flack系数值。解决方法：一般不会出现，重新精修生成cif文件即可。035_ALERT_1_BNo_chemical_absolute_configurationinfogiven警告内容：PLAT035_ALERT_1_B_chemical_absolute_configurationinfoNotgiven.官方解释：Optionsare'rm','ad','rmad','syn','unk'or'.'rm:absoluteconfigurationestablishedbythestructuredeterminationofacompoundcontainingachiralreferencemoleculeofknownabsoluteconfiguration.ad:absoluteconfigurationestablishedbyanomalousdispersioneffectsindiffractionmeasurementsonthecrystal.rmad:absoluteconfigurationestablishedbythestructuredeterminationofacompoundcontainingachiralreferencemoleculeofknownabsoluteconfigurationandconfirmedbyanomalousdispersioneffectsindiffractionmeasurementsonthecrystal.syn:absoluteconfigurationhasnotbeenestablishedbyanomalousdispersioneffectsindiffractionmeasurementsonthecrystal.Theenantiomerhasbeenassignedbyreferencetoanunchangingchiralcentreinthesyntheticprocedure.unk:absoluteconfigurationisunknown,therebeingnofirmchemicalevidenceforitsassignmenttohandandithavingnotbeenestablishedbyanomalousdispersioneffectsindiffractionmeasurementsonthecrystal.Anarbitrarychoiceofenantiomerhasbeenmade..:inapplicable.警告原因：空间群为非对称中心空间群，未给出绝对构型确定的方法。确定绝对构型的常见方法有如下方式。rm：绝对构型由带有手性中心的参考分子给出。ad：绝对构型由反常散射效应确定。rmad：绝对构型由参考分子和反常散射共同确定。syn：未通过反常散射确定，手性中心在合成过程中未发生改变。unk：绝对构型未知，现有试验结果下无法确定绝对构型。Cif中构型选择是任意的。.：不可用。解决方法：根据需要选择绝对构型的确定方式，非手性空间群改成句点。PLAT036Type_1CheckformissingFlackParametersu警告内容：PLAT036_ALERT_1_CNos.u.GivenforFlackParameter.官方解释：NostandarduncertaintyfoundfortheFlackparameter.WhenthestructurerefinementwasdonewithSHELXL97-2,thelikelyreasonforthisisamissingBASFinstruction.ThisappliesinparticularwhentheassociatedFlackparameterhasthevalue0.000.Novalidconclusionsontheabsolutestructurecanbedrawninthatcase.警告原因：Flack值未给出误差，此种情况下绝对构型结果不可信。当采用ShelXL97精修时，可能是缺少了BASF命令，尤其是Flack值为0.000时。解决方法：一般不会出现，重新精修生成cif文件即可。当使用TWIN指令进行精修时，需要加上BASF指令。Checkcif所有检测内容汇总及解释（10）PLAT037Type_1Check_diffrn_reflns_theta_full警告内容：037_ALERT_1_A_diffrn_reflns_theta_full............NotGiven官方解释：Noinformationisgivenaboutthethetavalueforwhichthedatasetiscomplete,subjecttothepercentagegivenwiththedataname_diffrn_measured_fraction_theta_full.警告原因：cif中缺少_diffrn_reflns_theta_full项，该项受_diffrn_measured_fraction_theta_full约束。解决方法：一般不会出现，重新精修生成cif文件即可。PLAT038Type_1Check_diffrn_measured_fraction_theta_max警告内容：038_ALERT_1_A_diffrn_measured_fraction_theta_maxNotGiven官方解释：Thisfractionshouldbespecifiedincombinationwiththethetavaluegivenwiththedataname_diffrn_reflns_theta_full.警告原因：cif中缺少_diffrn_measured_fraction_theta_max值。解决方法：一般不会出现，重新精修生成cif文件即可。PLAT039Type_1Check_diffrn_measured_fraction_theta_full警告内容：039_ALERT_1_A_diffrn_measured_fraction_theta_fullNotGiven官方解释：Thisfractionshouldbespecifiedincombinationwiththevaluefor_diffrn_reflns_theta_max.警告原因：cif中缺少_diffrn_measured_fraction_theta_full项。解决方法：一般不会出现，重新精修生成cif文件即可。PLAT040Type_1TestforH-atoms[0,1]警告内容：PLAT040_ALERT_1_GNoH-atomsinthisCarbonContainingCompound官方解释：Alertfor'noH-atoms'inCIF.Thisisunusualforcarboncontainingcompounds,butmaybecorrect.警告原因：cif文件中未找到氢原子。解决方法：将模型加氢并精修即可。如果结构本身不含氢原子，解释即可。Checkcif所有检测内容汇总及解释（11）PLAT041Type_1TestSumFormula警告内容：041_ALERT_1_CCalc.andReportedSumFormulaStringsDiffer官方解释：Intheidealcase,bothSumFormulastrings(reportedandcalculated)shouldbeidentical.Ifnot,thereasonforthedifferenceshouldbeclear.Examplesarecaseswherepopulationsdonotadduptointegernumbers,orwhensolventmoleculeshavebeenSQUEEZED.Note:SHELXL97reportspopulationparametersintheCIFwithtwodecimalsonly.Thismayleadtonon-integeratomcountsincasesofdisorderduetorounding.Note:Alerts_041,_042&_045canprobablybeignoredwhentherelevantvaluesdifferbythesamefactor.警告原因：理想情况下，报道的和计算得到的总化学式（SumFormula）应一致。如果不一致需要给出合理解释。常见的例子有原子数相加不为整数或者使用了SQUEEZE。注意：SHELXL97可能由于小数位数取证的问题导致数值不等。解决方法：修改_chemical_formula_sum同报告值相同，给出正确Z值并精修结构重新生成Cif文件。若使用SQUEEZE，须给出说明。PLAT042Type_1TestMoietyFormula警告内容：042_ALERT_1_GCalc.andReportedMoietyFormulaStringsDiffer官方解释：Intheidealcase,theMoietyFormulastringasreportedshouldbeidenticaltotheMoietyFormulastringcalculatedfromthedataintheCIF.Ifnot,thereasonshouldbeclear.Examplesarecaseswherethereisnoseparatingspacebetweentwoelementnamesorcaseswherepopulationsdonotadduptointegernumbersorwhenmoietiesareseparatedby