author's personal copy-WangAD-2012PR

Package‘LPRelevance’October12,2022Type PackageTitle Relevance-Integrated Statistical Inference EngineVersion3.3Date2022-05-17Author Subhadeep Mukhopadhyay,Kaijun WangMaintainer Kaijun Wang<***********************>Description Provide methods to perform customized inference at individual level by taking contextual covariates into account.Three main functions are providedin this package:(i)LASER():it generates specially-designed artificial relevantsamples for a given case;(ii)g2l.proc():computes customized fdr(z|x);and(iii)rEB.proc():performs empirical Bayes inference based on LASERs.The details can befound in Mukhopadhyay,S.,and Wang,K(2021,<arXiv:2004.09588>).Imports leaps,locfdr,Bolstad2,reshape2,ggplot2,polynom,glmnet,caretDepends R(>=4.0.3),stats,BayesGOF,MASSLicense GPL-2NeedsCompilation noRepository CRANDate/Publication2022-05-1806:20:02UTCR topics documented:LPRelevance-package (2)data.dti (2)funnel (3)g2l.proc (3)kidney (6)LASER (7)rEB.Finite.Bayes (8)rEB.proc (10)Index1312data.dti LPRelevance-package Relevance-Integrated Statistical Inference EngineDescriptionHow to individualize a global inference method?The goal of this package is to provide a system-atic recipe for converting classical global inference algorithms into customized ones.It provides methods that perform individual level inferences by taking contextual covariates into account.At the heart of our solution is the concept of"artificially-designed relevant samples",called LASERs–which pave the way to construct an inference mechanism that is simultaneously efficiently estimable and contextually relevant,thus works at both macroscopic(overall simultaneous)and microscopic (individual-level)scale.Author(s)Subhadeep Mukhopadhyay,Kaijun WangMaintainer:Kaijun Wang<***********************>ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>data.dti DTI data.DescriptionA diffusion tensor imaging study comparing brain activity of six dyslexic children versus six nor-mal controls.Two-sample tests produced z-values at N=15443voxels(3-dimensional brain locations),with each z i∼N(0,1)under the null hypothesis of no difference between the dyslexic and normal children.Usagedata(data.dti)FormatA data frame with15443observations on the following4variables.coordx A list of x coordinatescoordy A list of y coordinatescoordz A list of z coordinatesz The z-values.funnel3Source/~ckirby/brad/LSI/datasets-and-programs/datasets.htmlReferencesEfron,B.(2012)."Large-scale inference:empirical Bayes methods for estimation,testing,and prediction".Cambridge University Press.funnel A stylized simulated example.DescriptionA large-scale heterogeneous dataset used in our paper.Usagedata("funnel")FormatA data frame with3565observations on the following3variables.x A list of covariate values.z A list of z-values.tags Binary vector of labels,1indicates a data point is a signal.ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>g2l.proc Procedures for global and local inference.DescriptionThis function performs customized fdr analyses tailored to each individual cases.Usageg2l.proc(X,z,X.target=NULL,z.target=NULL,m=c(4,6),alpha=0.1,nbag=NULL,nsample=length(z),lp.reg.method="lm",null.scale="QQ",approx.method="direct",ngrid=2000,centering=TRUE,coef.smooth="BIC",fdr.method="locfdr",plot=TRUE,rel.null="custom",locfdr.df=10,fdr.th.fixed=NULL,parallel=FALSE,...)ArgumentsX A n-by-d matrix of covariate valuesz A length n vector containing observations of z values.X.target A k-by-d matrix providing k sets of covariates for target cases to investigate.Set to NULL to investigate all cases and provide global inference results.z.target A vector of length k,providing the target z values to investigatem An ordered pair.First number indicates how many LP-nonparametric basis to construct for each X,second number indicates how many to construct for z.Default:m=c(4,6).alpha Confidence level for determining signals.nbag Number of bags of parametric bootstrapped samples to use for each target case, each time a new set of relevance samples will be generated for analysis,and theresulting fdr curves are aggregated together by taking the mean values.Set toNULL to disable.nsample Number of relevance samples generated for each case.The default is the size of the input z-statistic.lp.reg.method Method for estimating the relevance function and its conditional LP-Fourier co-efficients.We currently support three options:lm(inbuilt with subset selection),glmnet,and knn.null.scale Method of estimating null standard deviation from the laser samples.Available options:"IQR","QQ"and"locfdr"approx.method Method used to approximate customized fdr curve,default is"direct".When set to"indirect",the customized fdr is computed by modifying pooled fdr usingrelevant density function.ngrid Number of gridpoints to use for computing customized fdr curve.centering Whether to perform regression-adjustment to center the data,default is TRUE.coef.smooth Specifies the method to use for LP coefficient smoothing(AIC or BIC).Uses BIC by default.fdr.method Method for controlling false discoveries(either"locfdr"or"BH"),default choice is"locfdr".plot Whether to include plots in the results,default is TRUE.rel.null How the relevant null changes with x:"custom"denotes we allow it to vary with x,and"th"denotesfixed.locfdr.df Degrees of freedom to use for locfdr()fdr.th.fixed Usefixed fdr threshold forfinding signals.Default set to NULL,whichfinds different thresholds for different cases.parallel Use parallel computing for obtaining the relevance samples,mainly used for very huge nsample,default is FALSE....Extra parameters to pass to other functions.Currently only supports the argu-ments for knn().ValueA list containing the following items:macro Available when X.target set to NULL,contains the following items:$result A list of global inference results:$X Matrix of covariates,same as input X.$z Vector of observations,same as input z.$probnull A vector of length n,indicating how likely the observed z belongs to local null.$signal A binary vector of length n,discoveries are indicated by1.plots A list of plots for global inference:$signal_x A plot of signals discovered,marked in red$dps_xz A scatterplot of z on x,colored based on the discovery propensity scores,only available when fdr.method="locfdr".$dps_x A scatterplot of discovery propensity scores on x,only available when fdr.method ="locfdr".micro Available when X.target are provided with values,contains the following items: $result Customized estimates for null probabilities for target X and z$result$signal A binary vector of length k,discoveries in the target cases are indicated by1 $global Pooled global estimates for null probabilities for target X and z$plots Customized fdr plots for the target cases.m.lp Same as input mAuthor(s)Subhadeep Mukhopadhyay,Kaijun WangMaintainer:Kaijun Wang<***********************>ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>Examplesdata(funnel)X<-funnel$xz<-funnel$z##macro-inference using locfdr and LASER:g2l_macro<-g2l.proc(X,z)g2l_macro$macro$plots#Microinference for the DTI data:case A with x=(18,55)and z=3.95data(data.dti)X<-cbind(data.dti$coordx,data.dti$coordy)6kidney z<-data.dti$zg2l_x<-g2l.proc(X,z,X.target=c(18,55),z.target=3.95,nsample=3000)g2l_x$micro$plots$fdr.1+ggplot2::coord_cartesian(xlim=c(0,4))g2l_x$micro$result[4]kidney Kidney data.DescriptionThis data set records age and kidney function of N=157volunteers.Higher scores indicates better function.Usagedata(kidney)FormatA data frame with157observations on the following2variables.x A list of patients’age.z A list of kidney scores.Source/~ckirby/brad/LSI/datasets-and-programs/datasets.htmlReferencesEfron,B.(2012)."Large-scale inference:empirical Bayes methods for estimation,testing,and prediction".Cambridge University Press.Lemley,K.V.,Lafayette,R.A.,Derby,G.,Blouch,K.L.,Anderson,L.,Efron,B.,&Myers,B.D.(2007)."Prediction of early progression in recently diagnosed IgA nephropathy."NephrologyDialysis Transplantation,23(1),213-222.LASER7 LASER Generates Artificial RELevance Samples.DescriptionThis function generates the artificial relevance samples(LASER).These are"sharpened"z-samples manufactured by the relevance-function d x(z).UsageLASER(X,z,X.target,m=c(4,6),nsample=length(z),lp.reg.method= lm , coef.smooth= BIC ,centering=TRUE,parallel=FALSE,...)ArgumentsX A n-by-d matrix of covariate valuesz A length n vector containing observations of z values.X.target A k-by-d matrix providing k sets of target points for which the LASERs are required.m An ordered pair.First number indicates how many LP-nonparametric basis to construct for each X,second number indicates how many to construct for z.Default:m=c(4,6)nsample Number of relevance samples to generate for each case.lp.reg.method Method for estimating the relevance function and its conditional LP-Fourier co-efficients.We currently support thee options:lm(inbuilt with subset selection),glmnet,and knn.centering Whether to perform regression-adjustment to center the data,default is TRUE.coef.smooth Specifies the method to use for LP coefficient smoothing(AIC or BIC).Uses BIC by default.parallel Use parallel computing for obtaining the relevance samples,mainly used for very huge nsample,default is FALSE....Extra parameters to pass to other functions.Currently only supports the argu-ments for knn().ValueA list containing the following items:data The relevant samples at X.target.LPcoef Parameters of the relevance function d x(x).Author(s)Subhadeep Mukhopadhyay,Kaijun WangMaintainer:Kaijun Wang<***********************>ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>Examplesdata(funnel)X<-funnel$xz<-funnel$zser.x30<-LASER(X,z,X.target=30,m=c(4,8))$datahist(ser.x30,50)rEB.Finite.Bayes Relevance-Integrated Finite Bayes.DescriptionPerforms custom-tailored Finite Bayes inference via LASERs.UsagerEB.Finite.Bayes(X,z,X.target,z.target,m=c(4,6),m.EB=8,B=10,centering=TRUE, nsample=min(1000,length(z)),g.method= DL ,LP.type= L2 ,sd0=NULL,theta.set.prior=seq(-2.5*sd(z),2.5*sd(z),length.out=500),theta.set.post=seq(z.target-2.5*sd(z),z.target+2.5*sd(z),length.out=500), post.alpha=0.8,plot=TRUE,...)ArgumentsX A n-by-d matrix of covariate valuesz A length n vector containing observations of target random variable.X.target A length d vector providing the set of covariates for the target case.z.target the target z to investigatem An ordered pair.First number indicates how many LP-nonparametric basis to construct for each X,second number indicates how many to construct for z.m.EB The truncation point reflecting the concentration of true nonparametric prior densityπaround known prior distribution gB Number of bags of bootstrap samples for Finite Bayes.centering Whether to perform regression-adjustment to center the data,default is TRUE.nsample Number of relevance samples generated for the target case.g.method Suggested method forfinding parameter estimatesˆµandˆτ2for normal prior:"DL"uses Dersimonian and Lard technique;"SJ"uses Sidik-Jonkman;’REML’uses restricted maximum likelihood;and"MoM"uses a method of momentstechnique.LP.type User selects either"L2"for LP-orthogonal series representation of relevance density function d or"MaxEnt"for the maximum entropy representation.De-fault is L2.sd0Fixed standard deviation for z|θ.Default is NULL,the standard error will be calculated from data.theta.set.priorThis indicates the set of grid points to compute prior density.theta.set.post This indicates the set of grid points to compute posterior density.post.alpha The alpha level for posterior HPD interval.plot Whether to display plots for prior and posterior of Relevance Finite Bayes....Extra parameters to pass to LASER function.ValueA list containing the following items:prior Relevant Finite Bayes prior results.$prior.fit Prior density curve estimation.posterior Relevant empirical Bayes posterior results.$post.fit Posterior density curve estimation.$post.mode Posterior mode forπ(θ|z,x).$post.mean Posterior mean forπ(θ|z,x).$post.mean.sd Standard error for the posterior mean.$HPD.interval The HPD interval for posteriorπ(θ|z,x).g.par Parameters for g=N(µ,τ2).LP.coef Reports the LP-coefficients of the relevance function d x(x).sd0Initial estimate for null standard errors.plots The plots for prior and posterior density.Author(s)Subhadeep Mukhopadhyay,Kaijun WangMaintainer:Kaijun Wang<***********************>ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>10rEB.proc Examplesdata(funnel)X<-funnel$xz<-funnel$zX.target=30z.target=4.49rFB.out=rEB.Finite.Bayes(X,z,X.target,z.target,B=5,nsample=1000,m=c(4,8),m.EB=8,theta.set.prior=seq(-4,4,length.out=500),theta.set.post=seq(0,5,length.out=500),cred.interval=0.8,parallel=FALSE) rFB.out$plots$priorrFB.out$plots$postrEB.proc Relevance-Integrated Empirical Bayes InferenceDescriptionPerforms custom-tailored empirical Bayes inference via LASERs.UsagerEB.proc(X,z,X.target,z.target,m=c(4,6),nbag=NULL,centering=TRUE, lp.reg.method="lm",coef.smooth="BIC",nsample=min(length(z),2000),theta.set.prior=NULL,theta.set.post=NULL,LP.type="L2",g.method="DL",sd0=NULL,m.EB=8,parallel=FALSE,avg.method="mean",post.curve="HPD",post.alpha=0.8,color="red",...)ArgumentsX A n-by-d matrix of covariate valuesz A length n vector containing observations of target random variable.X.target A length d vector providing the set of covariates for the target case.z.target the target z to investigatem An ordered pair.First number indicates how many LP-nonparametric basis to construct for each X,second number indicates how many to construct for z.nbag Number of bags of parametric bootstrapped samples to use,set to NULL to dis-able.centering Whether to perform regression-adjustment to center the data,default is TRUE.lp.reg.method Method for estimating the relevance function and its conditional LP-Fourier co-efficients.We currently support thee options:lm(inbuilt with subset selection),glmnet,and knn.coef.smooth Specifies the method to use for LP coefficient smoothing(AIC or BIC).Uses BIC by default.nsample Number of relevance samples generated for the target case.theta.set.priorThis indicates the set of grid points to compute prior density.theta.set.post This indicates the set of grid points to compute posterior density.LP.type User selects either"L2"for LP-orthogonal series representation of relevance density function d or"MaxEnt"for the maximum entropy representation.De-fault is L2.g.method Suggested method forfinding parameter estimatesˆµandˆτ2for normal prior:"DL"uses Dersimonian and Lard technique;"SJ"uses Sidik-Jonkman;’REML’uses restricted maximum likelihood;and"MoM"uses a method of momentstechnique.sd0Fixed standard deviation for z|θ.Default is NULL,the standard error will be calculated from data.m.EB The truncation point reflecting the concentration of true nonparametric prior densityπaround known prior distribution gparallel Use parallel computing for obtaining the relevance samples,mainly used for very huge nsample,default if FALSE.avg.method For parametric bootstrapping,this specifies how the results from different bags are aggregated.("mean"or"median".)post.curve For plotting,this specifies what to show on posterior curve."HPD"provides HPD interval,"band"gives confidence band.post.alpha Confidence level to use when plotting posterior confidence band,or the alpha level for HPD interval.color The color of the plots....Extra parameters to pass to other functions.Currently only supports the argu-ments for knn().ValueA list containing the following items:result Contains relevant empirical Bayes prior and posterior results.sd0Initial estimate for null standard errors.prior Relevant empirical Bayes prior results.$g.par Parameters for g=N(µ,τ2).$g.method Method used forfinding the parameter estimatesˆµandˆτ2for g.$LP.coef Reports the LP-coefficients of the relevance function d x(x).posterior Relevant empirical Bayes posterior results.$post.mode Posterior mode forπ(θ|z,x).$post.mean Posterior mean forπ(θ|z,x).$post.mean.sd Standard error for the posterior mean,when using parametric bootstrap.$HPD.interval The HPD interval for posteriorπ(θ|z,x).$post.alpha same as input post.alpha.plots The plots for prior and posterior density.Author(s)Subhadeep Mukhopadhyay,Kaijun WangMaintainer:Kaijun Wang<***********************>ReferencesMukhopadhyay,S.,and Wang,K(2021)"On The Problem of Relevance in Statistical Inference".<arXiv:2004.09588>Examplesdata(funnel)X<-funnel$xz<-funnel$zX.target=60z.target=4.49rEB.out<-rEB.proc(X,z,X.target,z.target,m=c(4,8),theta.set.prior=seq(-2,2,length.out=200),theta.set.post=seq(-2,5,length.out=200),centering=TRUE,m.EB=6,nsample=1000)rEB.out$plots$rEB.postrEB.out$plots$rEB.priorIndex∗Main Functionsg2l.proc,3LASER,7rEB.Finite.Bayes,8rEB.proc,10∗datasetsdata.dti,2funnel,3kidney,6∗packageLPRelevance-package,2data.dti,2eLP.poly(LPRelevance-package),2eLP.univar(LPRelevance-package),2fdr.thresh(g2l.proc),3funnel,3g2l.infer(g2l.proc),3g2l.proc,3g2l.sampler(LASER),7get_bh_threshold(g2l.proc),3 getNullProb(g2l.proc),3kidney,6LASER,7LASER.rEB(rEB.proc),10LP.post.conv(rEB.proc),10LP.smooth(LPRelevance-package),2LPcden(LPRelevance-package),2 LPregression(LPRelevance-package),2 LPRelevance(LPRelevance-package),2 LPRelevance-package,2Predict.LP.poly(LPRelevance-package),2 rEB.Finite.Bayes,8rEB.proc,10z.lp.center(LASER),713。

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When you return your corrections, please inform us if you would like to have these documents returned.Metadata of the article that will be visualized in OnlineFirstArticleTitle Synthesis, crystal structures, and fluorescence properties of two dinuclear cadmium(II) complexes derived from N-isopropyl-N′-(1-pyridin-2-ylethylidene)ethane-1,2-diamineArticle Sub-TitleArticle CopyRight Springer Science+Business Media, LLC(This will be the copyright line in the final PDF)Journal Name Structural ChemistryCorresponding Author Family Name YouParticleGiven Name Zhong-LuSuffixDivision Department of Chemistry and Chemical EngineeringOrganization Liaoning Normal UniversityAddress Dalian, 116029, People’s Republic of ChinaEmail youzhonglu@Author Family Name WangParticleGiven Name Xiao-LingSuffixDivision Department of Chemistry and Chemical EngineeringOrganization Liaoning Normal UniversityAddress Dalian, 116029, People’s Republic of ChinaEmailAuthor Family Name ZhangParticleGiven Name Ji-CaiSuffixDivision Department of Chemistry and Chemical EngineeringOrganization Liaoning Normal UniversityAddress Dalian, 116029, People’s Republic of ChinaEmailAuthor Family Name WangParticleGiven Name CheSuffixDivision Department of Chemistry and Chemical EngineeringOrganization Liaoning Normal UniversityAddress Dalian, 116029, People’s Republic of ChinaEmailAuthor Family Name ZhouParticleGiven Name Xiao-ShuangSuffixDivision Department of Chemistry and Chemical Engineering Organization Liaoning Normal UniversityAddress Dalian, 116029, People’s Republic of ChinaEmailSchedule Received19 January 2011 RevisedAccepted14 June 2011Abstract A new tridentate pyridyl Schiff base, N-isopropyl-N′-(1-pyridin-2-ylethylidene)ethane-1,2-diamine (L), was used to synthesize two dinuclear cadmium(II) complexes, [Cd2L2(μ1,1-N3)2(N3)2] (1) and [Cd2L2(μ1,3-NCS)2(NCS)2] (2). X-ray single crystal structure determination reveals that in both centrosymmetriccomplexes, the Cd atom is in a distorted octahedral coordination. In the crystal structures of 1 and 2, thedinuclear cadmium(II) complex molecules are linked, respectively, through intermolecular N–H···N and N–H···S hydrogen bonds to form infinite 1D chains. The preliminary fluorescence properties of the complexeswere investigated.Keywords (separated by '-')Synthesis - Crystal structure - Schiff base - Cadmium complex - FluorescenceFootnote InformationPlease ensure you fill out your response to the queries raised belowand return this form along with your correctionsDear AuthorDuring the process of typesetting your article, the following queries have arisen. Please check your typeset proof carefully against the queries listed below and mark thenecessary changes either directly on the proof/online grid or in the ‘Author’s response’ area provided belowU N C O R R EC TE DP R O O FORIGINAL RESEARCH12Synthesis,crystal structures,and fluorescence properties 3of two dinuclear cadmium(II)complexes derived from4N -isopropyl-N 0-(1-pyridin-2-ylethylidene)ethane-1,2-diamine5Zhong-Lu You •Xiao-Ling Wang •Ji-Cai Zhang •6Che Wang •Xiao-Shuang Zhou7Received:19January 2011/Accepted:14June 20118ÓSpringer Science+Business Media,LLC 20119Abstract A new tridentate pyridyl Schiff base,N -iso-10propyl-N 0-(1-pyridin-2-ylethylidene)ethane-1,2-diamine 11(L),was used to synthesize two dinuclear cadmium(II)12complexes,[Cd 2L 2(l 1,1-N 3)2(N 3)2](1)and [Cd 2L 2(l 1,3-13NCS)2(NCS)2](2).X-ray single crystal structure determi-14nation reveals that in both centrosymmetric complexes,the 15Cd atom is in a distorted octahedral coordination.In the 16crystal structures of 1and 2,the dinuclear cadmium(II)17complex molecules are linked,respectively,through 18intermolecular N–H ÁÁÁN and N–H ÁÁÁS hydrogen bonds to 19form infinite 1D chains.The preliminary fluorescence 20properties of the complexes were investigated.2122Keywords Synthesis ÁCrystal structure ÁSchiff base Á23Cadmium complex ÁFluorescence24Introduction25Considerable attention has been focused on the polynuclear 26complexes containing bridging ligands because of their 27interesting molecular topologies,as well as the fact that they 28may be designed with specific functionalities [1–3].Among 29pseudohalogens,azide and thiocyanate groups show a great 30tendency to act as bridging ligands between metallic centers 31[4–6].As is well-known,the azide ligand stabilizes either 32end-on or end-to-end coordination modes when it links dif-33ferent metal centers,while the thiocyanate ligands preferably34adopt the end-to-end coordination mode in the polynuclear 35complexes.Moreover,luminescent compounds are attract-36ing much current research interest because of their many 37applications in medical and analytical chemistry [7,8].The 38cadmium complexes with Schiff bases have shown inter-39esting fluorescence properties [9,10].In this article,a new 40tridentate Schiff base N -isopropyl-N 0-(1-pyridin-2-ylethy-41lidene)ethane-1,2-diamine (L;Scheme 1)was used as the 42primary ligand to synthesize two dinuclear cadmium(II)43complexes with azide and thiocyanate,[Cd 2L 2(l 1,1-44N 3)2(N 3)2](1)and [Cd 2L 2(l 1,3-NCS)2(NCS)2](2).45Experimental46Materials and measurements472-Acetylpyridine and N -isopropylethane-1,2-diamine were 48purchased from Aldrich Chemical Company Inc.and were 49used as received.All other reagents were of analytical 50grade.Elemental analyses (C,H,N)were performed using a 51Perkin-Elmer 240elemental analyzer.The 1H NMR spectra 52were recorded on Bruker AVANCE 400MHz spectrometer 53with tetramethylsilane as the internal reference.ESI mass 54spectra were obtained on a Mariner System 5304mass 55spectrometer.IR spectra were recorded on JASCO FT/IR-56480PLUS Fourier transform spectrophotometer with 57pressed KBr pellets in the range 200–4000cm -1.The 58luminescence spectra were reported on a JASCO FP-650059spectrofluorimeter (solid)in the range of 200–850nm.60Synthesis of L61To a methanol solution (20mL)of 2-acetylpyridine 62(1.0mmol,121.0mg)was added a methanol solutionA1Z.-L.You (&)ÁX.-L.Wang ÁJ.-C.Zhang ÁC.Wang ÁA2X.-S.ZhouA3Department of Chemistry and Chemical Engineering,A4Liaoning Normal University,Dalian 116029,A5People’s Republic of ChinaA6e-mail:youzhonglu@123Struct ChemDOI10.1007/s11224-011-9825-9U N C O R R EC TE DP R O O F63(20mL)of N -isopropylethane-1,2-diamine (1.0mmol,64102.2mg)with stirring.The mixture was stirred for 30min 65at room temperature to give a clear yellow solution.Then,66the solution was concentrated by distillation to give a 67gummy product.The residue was purified with a silica gel 68column and was eluted with CH 2Cl 2/CH 3OH (v:v =9:1)69to give pure oil product of L.Yield:91%.Anal.calc.for 70C 12H 19N 3:C,70.2;H,9.3;N,20.5;found:C,70.0;H,9.4;71N,20.5%.1H NMR (CDCl 3):d (ppm)1.06(d,6H),1.61(t,722H),1.82(s,3H),2.58(m,2H),2.96(m,1H),7.63(t,1H),737.80(t,1H),7.97(d,1H),8.66(d,1H),10.22(b,1H).ESI–74MS C 12H 19N 3[M ?H]?206.75Synthesis of [Cd 2L 2(l 1,1-N 3)2(N 3)2](1)76To a methanol solution (10mL)of L (0.1mmol,20.5mg)77and sodium azide (0.3mmol,19.5mg)was added a meth-78anol solution (10mL)of Cd(NO 3)2Á4H 2O (0.1mmol,7930.8mg)with stirring.The mixture was stirred for 30min at 80room temperature to give a clear colorless solution.Upon 81keeping the solution in air for 5days,colorless block-shaped 82crystals of the complex,suitable for X-ray diffraction,were 83formed at the bottom of the vessel on slow evaporation of the 84solvent.The crystals were isolated by filtration,washed three 85times with cold methanol and dried in air.Yield:83%on the 86basis of L.Anal.calc.for C 24H 38Cd 2N 18:C,35.9;H,4.8;N,8731.4;found:C,35.7;H,4.9;N,31.5%.IR data (cm -1):322788(m,sh),3101(w),3064(w),2966(m),2927(w),2869(w),892032(vs),1659(s),1593(s),1475(w),1438(m),1384(m),901353(w),1334(m),1309(s),1287(w),1254(w),1161(m),911133(m),1081(w),1068(w),1012(w),967(w),899(w),92810(w),786(s),750(w),653(w),633(w),616(w),579(w),93547(w),412(w),315(w).94Synthesis of [Cd 2L 2(l 1,3-NCS)2(NCS)2](2)95In a procedure identical to that described for the prepara-96tion of 1,but with sodium azide replaced by ammonium 97thiocyanate (0.3mmol,22.8mg),produced the colorless 98single crystals of 2.Yield:77%on the basis of L.Anal.99calc.for C 28H 38Cd 2N 10S 4:C,38.8;H,4.4;N,16.1;found:100C,38.7;H,4.6;N,15.9%.IR data (cm -1):3226(m,sh),1013100(w),3061(w),2963(m),2921(w),2869(w),1022121(vs),2081(vs),2050(vs),1662(s),1592(s),1568103(w),1439(m),1384(s),1311(s),1251(w),1238(w),1163104(w),1133(w),1081(m),1011(m),961(m),898(w),806105(w),787(s),765(w),748(w),655(w),633(w),577(w),106465(w),409(w),326(w).107X-ray data collection and structure determination108Diffraction intensities for the complexes were collected at 109298(2)K using a Bruker APEX II CCD area-detector with110MoK a radiation (k =0.71073A˚).The collected data were 111reduced using the SAINT program [11],and empirical 112absorption corrections were performed using the SADABS 113program [12].The structures were solved by direct meth-114ods and refined against F 2by full-matrix least-squares 115methods using the SHELXTL package [13].All of the non-116hydrogen atoms were refined anisotropically.All H atoms 117were placed in calculated positions and constrained to ride 118on their parent atoms.The crystallographic data for the 119complexes are summarized in Table 1.Selected bond 120lengths and angles are summarized in Table 2.Table 1Crystallographic data for complexesComplexes 12Empirical formulaC 24H 38Cd 2N 18C 28H 38Cd 2N 10S 4Formula weight 803.5867.7Temperature/K298(2)298Wavelength/A ˚0.710730.71073Crystal system Triclinic Triclinic Space groupP -1P -1a /A ˚8.570(5)7.609(6)b /A ˚10.495(6)10.223(8)c /A ˚10.758(6)13.353(10)a /862.824(6)101.938(10)b /873.131(6)101.136(9)c /883.358(7)107.604(10)V /A ˚3823.6(8)931.5(12)Z 11l /mm-11.337 1.399D c /g cm-31.620 1.547Reflections collected 34143921Unique reflections 30763040F (000)404436R int0.01510.0181R 1[I C 2r (I )]0.02720.0477wR 2[I C 2r (I )]0.06260.1119R 1(all data)0.03410.0662wR 2(all data)0.07110.1242Struct Chem123R R EC E O O F121Results and discussion122To design novel structures of metal complexes,the ligand 123used in the synthesis is important.In this article,we 124designed and synthesized a new Schiff base ligand,which 125readily coordinates to the metal atoms through the three N 126atoms.The yellow oil product of the ligand was prepared 127by condensation of equimolar quantities of 2-acetylpyri-128dinewith N -isopropylethane-1,2-diamine in methanol.129Both cadmium complexes (as illustrated in Scheme 2)130crystallize in colorless block-shaped single crystals,which131are stable in air at room temperature.The Schiff base and 132the two cadmium complexes are stable in air,and are 133soluble in common polar organic solvents,such as DMSO,134DMF,methanol,ethanol,and acetonitrile,etc.,but insol-135uble in water.The molar conductance values of the com-136plexes 1and 2measured in methanol at the concentration 137of 10-3M are 51and 62X -1cm 2mol -1,respectively,138indicating a partial ionization in solution [14].Possibly the 139terminal pseudohalogeno ligands are partly replaced by 140methanol molecules.141Crystal structure description of the complexes142Figures 1and 2give perspective views of the complexes 1143and 2together with the atomic labeling plex 1Table 2Selected bond lengths/A ˚and angles/°for the complexes 1Cd1–N1 2.318(3)Cd1–N2 2.373(2)Cd1–N3 2.387(2)Cd1–N4 2.485(3)Cd1–N7 2.286(3)Cd1–N4i 2.280(3)N4i–Cd1–N794.48(12)N4i–Cd1–N1153.40(10)N7–Cd1–N1103.81(13)N4i –Cd1–N2123.04(9)N7–Cd1–N294.50(11)N1–Cd1–N275.12(10)N4i –Cd1–N392.18(9)N7–Cd1–N390.84(11)N1–Cd1–N368.74(9)N2–Cd1–N3143.69(9)N4i –Cd1–N476.84(9)N7–Cd1–N4170.33(10)N1–Cd1–N4–83.06(10)N2–Cd1–N493.84(10)N3–Cd1–N485.31(10)2Cd1–N1 2.407(5)Cd1–N2 2.336(5)Cd1–N32.373(5)Cd1–N4 2.462(6)Cd1–S2 2.652(2)Cd1–N5ii 2.307(5)N5ii –Cd1–N2104.69(17)N5ii –Cd1–N394.4(2)N2–Cd1–N373.19(17)N5ii –Cd1–N187.06(18)N2–Cd1–N168.22(17)N3–Cd1–N1140.39(18)N5ii –Cd1–N4170.79(18)N2–Cd1–N484.48(18)N3–Cd1–N487.3(2)N1–Cd1–N497.4(2)N5ii –Cd1–S292.84(13)N2–Cd1–S2156.92(13)N3–Cd1–S2121.02(14)N1–Cd1–S298.38(13)N4–Cd1–S278.59(15)Symmetry transformations used to generate equivalent atoms:i 1-x ,2-y ,2-z ;ii -x ,-y ,-zStruct Chem123U144is a double end-on azido-bridged dinuclear Schiff base 145complex,and complex 2is a double end-to-end thio-146cyanato-bridged dinuclear Schiff base complex.Each147molecule of the complexes is located on a crystallographic 148center of inversion,containing two CdLX (X =N 3for 1,149and NCS for 2)units connected to each other by two 150bridging groups (end-on azide ligands for 1,and end-to-end 151thiocyanate ligands for 2).The Cd atom in 1is in an 152octahedral coordination and is six-coordinated by the NNN 153donor set of one Schiff base ligand and by one terminal N 154atom of one bridging azide ligand,defining the equatorial 155plane,and by two terminal N atoms,respectively,from the 156other bridging azide ligand and one terminal azide ligand,157occupying the axial positions.The Cd1–N4bond158[2.485(3)A˚]is much longer than the Cd1–N4A bond 159[2.280(3)A˚;symmetry code for A:1-x ,2-y ,2-z ],160which might be caused by the hindrance effects of the two 161CdLX units.The N1–Cd1–N4A bond angle [153.4(1)°]in 1621is severely deviate from the ideal value of 180°,which is 163also due to the same hindrance effects.The Cd atom in 2is 164also in an octahedral coordination;however,the equatorial 165plane is defined by the NNN donor set of one Schiff baseStruct Chem123U N C O R R EC TE DP R O O166ligand,and by one S atom of a bridging thiocyanate ligand,167and the axial positions are occupied by two N atoms,168respectively,from one bridging thiocyanate ligand and one 169terminal thiocyanate ligand.170In both complexes,the coordinate bond lengths are 171comparable with those observed in other Schiff base–cad-172mium(II)complexes [15–18]and,as expected,the bonds173involving the amine N atoms [2.373(2)A˚for 1,and 174 2.373(5)A˚for 2]are longer than those involving imine N 175atoms [2.318(3)A˚for 1,and 2.336(5)A ˚for 2].Either the 176bridging or the terminal X groups are nearly linear and 177show bent coordination mode with the Cd atoms.The178Cd _Cd distances are found to be 3.735(1)A˚for 1,and 179 5.931(1)A˚for 2,respectively.180In the crystal structures of 1and 2,the dinuclear cad-181mium complexes are linked through intermolecular 182N–H _N and N–H _S hydrogen bonds,respectively,183forming one-dimensional chains,as shown in Fig.3for 1184and Fig.4for 2.185IR spectra186The IR spectra of L and the two complexes provide infor-187mation about the metal–ligand bonding.The assignments 188are based on the typical group frequencies.The middle and 189sharp absorptions in the region 3220–3240cm -1for L and 190the complexes can be assigned to the vibrations of m (N–H).191The intense absorption band at 2031cm -1in 1and those at 1922121,2081,and 2050cm -1in 2are assigned to the 193stretching vibrations of azide and thiocyanate groups.The 194strong absorption band centered at 1635cm -1in the spec-195trum of L is assigned to the azomethine group,m (C=N).The 196bands are shifted to higher wave numbers in the complexes,1971659cm -1for 1and 1662cm -1for 2.The shift of the 198absorption bands indicates the coordination of the azome-199thine N atoms to the Cd atoms.In both complexes,the 200Schiff base ligand coordination to the Cd atoms is sub-201stantiated by weak bands in the region 470–310cm -1.202The close resemblance of the shape and the positions of 203these bands suggest similar coordination modes for the 204complexes,in accordance with the structural features.205Fluorescence character description of the complexes 206The fluorescence properties of the complexes were studied 207at room temperature (298K)in the solid state.Figure 5is 208the emission spectra of complexes 1and 2.It can be seen 209that they exhibit different fluorescence,although 1and 2are 210constructed from the same Schiff base ligand and metal 211atoms.The emission band of complex 1is from 350to 212450nm,with k max =474nm (k ex =393.5nm).Complex 2132exhibits band ranging from 350to 504nm,with 214k max =514nm (k ex =420.5nm).For Cd(II)complexes,215no emission originating from metal-centered MLCT/LMCT 216excited states are expected,since Cd(II)ion is difficult to 217oxidize or reduce due to its stable d 10configuration [19].218Thus,the emission observed in the complexes is tentatively 219assigned to the p –p *intraligand fluorescence [20].The 220bridging groups are different between the two complexes 221that may cause the different fluorescence properties 222between 1and 2.223Conclusion224In this study,two new centrosymmetric dinuclear cad-225mium(II)complexes with pseudohalide ligands were pre-226pared and structurally characterized.In both complexes,227the Cd atoms are in distorted octahedral coordination.The 228Schiff base ligand N -isopropyl-N 0-(1-pyridin-2-ylethylid-229ene)ethane-1,2-diamine coordinates to the Cd atom through 230the three N atoms.Fluorescence measurements show that 231complexes 1and 2emit medium fluorescent bands at about 232474and 514nm,respectively.233Supplementary material234CCDC-804743(1)and 804744(2)contain the supple-235mentary crystallographic data for this article.These data 236can be obtained free of charge at dc.cam.ac.237uk/const/retrieving.html or from the Cambridge Crystallo-238graphic Data Centre (CCDC),12Union Road,CambridgeStruct Chem123U NC O R R EC TE DP R O O F239CB21EZ,UK;fax:?44(0)1223-336033or e-mail:240deposit@.241Acknowledgment This study was supported by the National Nat-242ural Science Foundation of China (20901036).243References244 1.Gustafsson M,Fischer A,Ilyukhin A,Maliarik M,Nordblad P 245(2010)Inorg Chem 49:5359246 2.Ambrosi G,Formica M,Fusi V,Giorgi L,Macedi E,Micheloni 247M,Paoli P,Rossi P (2009)Inorg Chem 48:10424248 3.Staszak Z,Krojcer A,Kubiak M,Puszko A,Maciejewska G,249Cieslak-Golonka M (2010)Struct Chem 21:305250 4.Papaefstathiou GS,Escuer A,Raptopoulou CP,Terzis A,251Perlepes SP,Vicente R (2001)Eur J Inorg Chem 1567252 5.Liu G,Jing H,Xue D (2008)Struct Chem 19:81253 6.Shen L,Feng XW (2002)Struct Chem 13:4372547.Wang DH,Zhang XL,He C,Duan CY (2010)Org Biomol Chem 2558:29232568.Song CX,Zhang XL,Jia CY,Zhou P,Quan X,Duan CY (2010)257Talanta 81:6432589.Fang ZL,Nie QX (2010)J Coord Chem 63:232825910.Majumder A,Rosair GM,Mallick A,Chattopadhyay N,Mitra S260(2006)Polyhedron 25:175326111.Bruker (2007)SMART (Version 5.625)and SAINT (Version2626.01).Bruker AXS Inc,Madison,WI26312.Sheldrick GM (1996)SADABS program for empirical absorption264correction of area detector.University of Go¨ttingen,Germany 26513.Sheldrick GM (1997)SHELXTL V5.1software reference man-266ual.Bruker AXS,Inc,Madison,WI26714.Geary WJ (1971)Coord Chem Rev 7:8126815.You Z-L,Han X,Zhang G-N (2008)Z Anorg Allg Chem 634:14226916.Chowdhury H,Ghosh R,Rahaman SH,Ghosh BK (2007)Poly-270hedron 26:523027117.You Z-L,Jiao Q-Z,Niu S-Y,Chi J-Y (2006)Z Anorg Allg Chem272632:248627318.Rahaman SH,Ghosh R,Ghosh BK (2006)Inorg Chem Commun2749:101127519.Basak S,Sen S,Marschner C,Baumgartner J,Batten SR,Turner276DR,Mitra S (2008)Polyhedron 27:119327720.Das D,Chand BG,Sarker KK,Dinda J,Sinha C (2006)Poly-278hedron 25:2333279Struct Chem123。

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If, together with your accepted article, you submit usable color figures then Elsevier will ensure, at no additional charge, that these figures will appear in color on the Web (e.g., ScienceDirect and other sites) regardless of whether or not these illustrations are reproduced in color in the printed version. For color reproduction in print, you will receive information regarding the costs from Elsevier after receipt of your accepted article. Please indicate your preference for color in print or on the Web only. For further information on the preparation of electronic artwork, please see /artworkinstructions.Please note: Because of technical complications which can arise by converting color figures to "gray scale" (for the printed version should you not opt for color in print) please submit in addition usable black and white versions of all the color illustrations.Figure captionsEnsure that each illustration has a caption. Supply captions separately, not attached to the figure. A caption should comprise a brief title (not on the figure itself) and a description of the illustration. Keep text in the illustrations themselves to a minimum but explain all symbols and abbreviations used.TablesNumber tables consecutively in accordance with their appearance in the text. Place footnotes to tables below the table body and indicate them with superscript lowercase letters. Avoid vertical rules. Be sparing in the use of tables and ensure that the data presented in tables do not duplicate results described elsewhere in the article.ReferencesCitation in textPlease ensure that every reference cited in the text is also present in the reference list (and vice versa). Any references cited in the abstract must be given in full. Unpublished results and personal communications are not recommended in the reference list, but may be mentioned in the text. If these references are included in the reference list they should follow the standard reference style of the journal and should include a substitution of the publication date with either "Unpublished results" or "Personal communication" Citation of a reference as "in press" implies that the item has been accepted for publication.Web referencesAs a minimum, the full URL should be given and the date when the reference was last accessed. Any further information, if known (DOI, author names, dates, reference to a source publication, etc.), should also be given. Web references can be listed separately (e.g., after the reference list) under a different heading if desired, or can be included in the reference list.References in a special issuePlease ensure that the words 'this issue' are added to any references in the list (and any citations in the text) to other articles in the same Special Issue. Reference management softwareThis journal has standard templates available in key reference management packages EndNote () and Reference Manager ( ). Using plug-ins to wordprocessing packages, authors only need to select the appropriate journal template when preparing their article and the list of references and citations to these will be formatted according to the journal style which is described below.Reference styleText: Indicate references by number(s) in square brackets in line with the text. The actual authors can be referred to, but the reference number(s) must always be given.List: Number the references (numbers in square brackets) in the list in the order in which they appear in the text.Examples:Reference to a journal publication:[1] Van der Geer J, Hanraads JAJ, Lupton RA. The art of writing a scientific article. J Sci Commun 2000;163:51-9.Reference to a book:[2] Strunk Jr W, White EB. The elements of style. 3rd ed. New York: Macmillan; 1979.Reference to a chapter in an edited book:[3] Mettam GR, Adams LB. How to prepare an electronic version of your article. In: Jones BS, Smith RZ, editors. Introduction to the electronic age, New York: E-Publishing Inc; 1999, p. 281-304.Note shortened form for last page number. e.g., 51-9, and that for more than 6 authors the first 6 should be listed followed by "et al." For further details you are referred to "Uniform Requirements for Manuscripts submitted to Biomedical Journals" (J Am Med Assoc 1997;277:927-934) (see also /bsd/uniform_requirements.html).Journal abbreviations sourceJournal names should be abbreviated according toIndex Medicus journal abbreviations:/tsd/serials/lji.html;List of serial title word abbreviations:/2-22661-LTWA-online.php;CAS (Chemical Abstracts Service): /sent.html. Supplementary and multimedia dataElsevier accepts electronic supplementary and multimedia data to support and enhance your scientific research. 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Please consult this Guide for Authors for further details of any item.Ensure that the following items are present:One Author designated as corresponding Author:• E-mail address• Full postal address• Telephone and fax numbersAll necessary files have been uploaded• Keywords• All fig ure captions• All tables (including title, description, footnotes)Further considerations• Manuscript has been "spellchecked" and "grammar-checked"• References are in the correct format for this journal• All references mentioned in the Reference l ist are cited in the text, and vice versa• Permission has been obtained for use of copyrighted material from other sources (including the Web)• Color figures are clearly marked as being intended for color reproduction on the Web (free of charge) and in print or to be reproduced in color on the Web (free of charge) and in black-and-white in print• If only color on the Web is required, black and white versions of the figures are also supplied for printing purposesFor any further information please visit our customer support site at .Use of the Digital Object IdentifierThe Digital Object Identifier (DOI) may be used to cite and link to electronic documents. 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Significant changes to the article as accepted for publication will only be considered at this stage with permission from the Editor. We will do everything possible to get your article published quickly and accurately. Therefore, it is important to ensure that all of your corrections are sent back to us in one communication: please check carefully before replying, as inclusion of any subsequent corrections cannot be guaranteed. Proofreading is solely your responsibility. Note that Elsevier may proceed with the publication of your article if no response is received.OffprintsThe corresponding author, at no cost, will be provided with a PDF file of the article via e-mail or, alternatively, 25 free paper offprints. If the corresponding author opts for paper offprints, this preference must be indicated via the offprint order form which is sent once the article is accepted for publication. Additional paper offprints can also be ordered via this form for an extra charge. The PDF file is a watermarked version of the published article and includes a cover sheet with the journal cover image and a disclaimer outlining the terms and conditions of use. Keyword List（被省略）。

(2) Be Specific
What titles are specific? In preparing the title of a paper, a general
and abstract title should be avoided. For example, such a title as Computer Retrieval will be regarded as too general and global, vague and empty, telling the reader nothing specific. It would be better to change the title into something like Computer Retrieval on Literature of Physics, or Computer Retrieval on International Conference Information, according to the content of the paper.
General Functions
GAF G – generalizing the text A - Attracting the reader F – Facilitating the retrieval

(1) Generalizing the Text
A title should summarize the central idea
Linguistic Features
2 points:
More nouns, nouns
phrases and gerunds An incomplete sentence