The title complex [CdLCl2] 1 (C10H15CdCl2N3, Mr = 360.55) has been synthesized by the reaction of CdCl22.5H2O with the tridentate Schiff base L, N,N-dimethyl-N-pyridin-2-yl- methylene-1,2-diaminoethane, which is deriv...The title complex [CdLCl2] 1 (C10H15CdCl2N3, Mr = 360.55) has been synthesized by the reaction of CdCl22.5H2O with the tridentate Schiff base L, N,N-dimethyl-N-pyridin-2-yl- methylene-1,2-diaminoethane, which is derived from the condensation reaction of pyridine-2- carboxaldehyde and N,N-dimethylethylenediamine. It crystallizes in the monoclinic system, space group C2/c with a = 25.054(13), b = 7.532(4), c = 16.119(8) ? b = 116.238(8)? V = 2728(2) ?, Z = 8, Dc = 1.756 g/cm3, m(MoKa) = 1.970 mm-1, F(000) = 1424, R = 0.0297 and wR = 0.0625. Crystal analyses reveal that the cadmium atom is coordinated by two chlorine atoms and three N atoms from the tridentate ligand in a distorted tetragonal pyramidal environment. Each complex molecule is connected with four surrounding ones to form 2D network by hydrogen bonds along the bc plane. The chlorine atoms act as acceptors and the carbon atoms of the tridentate Schiff base as donors with the CH…Cl distances in the range of 3.518～3.752 ?展开更多
Learning Bayesian network structure is one of the most important branches in Bayesian network. The most popular graphical representative of a Bayesian network structure is an essential graph. This paper shows a combin...Learning Bayesian network structure is one of the most important branches in Bayesian network. The most popular graphical representative of a Bayesian network structure is an essential graph. This paper shows a combined algorithm according to the three rules for finding the essential graph of a given directed acyclic graph. Moreover, the complexity and advantages of this combined algorithm over others are also discussed. The aim of this paper is to present the proof of the correctness of the combined algorithm.展开更多
A novel coordination polymer [{Cd（hmbdc）（H20）3}-2H20],, （hmbdc = 5-hydroxyisophthalic acid） has been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crys...A novel coordination polymer [{Cd（hmbdc）（H20）3}-2H20],, （hmbdc = 5-hydroxyisophthalic acid） has been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2Jc, with a = 9.599（3）, b = 18.699（5）, c = 7.557（2） A, r= 108.198（4）°, V= 1288.6（6） A3, Z= 4, M,.= 382.60, Dc = 1.972 g/cm^, F（000） = 760, p = 1.740, the final R =0.0555 and wR = 0.0995 for 1732 observed reflections with 1 〉 2σ（I）. The structural analysis shows that the intermolecular hydrogen bonds and π-π interactions result in a three-dimensional supramolecular framework.展开更多
The solvothermal reaction of 3-amino-1H-1,2,4-triazole （ttr） with Zn（ClO4）2·6H2O and NaCl in a 1：1：1 molar ratio gave a new complex [Zn（ttr）Cl]n with a 3-connected （4.82） 2-D structure. The layers stack...The solvothermal reaction of 3-amino-1H-1,2,4-triazole （ttr） with Zn（ClO4）2·6H2O and NaCl in a 1：1：1 molar ratio gave a new complex [Zn（ttr）Cl]n with a 3-connected （4.82） 2-D structure. The layers stack in the -ABAB- way along the c axis with abundant hydrogen bonding interactions to form the crystal structure. The complex [Zn（ttr）Cl]n crystallizes in the orthorhombic space group Pbca with a = 9.369（1）, b = 10.049（1）, c = 11.905（1）A, V = 1120.9（3）A^3, Z = 8.00, C2N4H3ZnCl, Mr = 183.90, Dc = 2.180 g/cm^3,μ = 4.740 mm^-1, F（000） = 720, S = 1.059 and T = 293（2） K. The final R = 0.0662 and wR = 0.2457 for 956 observed reflections with Ⅰ〉 2σ（Ⅰ）, and R = 0.0689 and wR = 0.2504 for all data.展开更多
The complex [Cd（H2mbdpz）（N3）2]n 1 （H2mbdpz = 4,4′-methylenebis（3,5-dimethylpyrazole）） has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in the...The complex [Cd（H2mbdpz）（N3）2]n 1 （H2mbdpz = 4,4′-methylenebis（3,5-dimethylpyrazole）） has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in the monoclinic system, space groups C2/c with a = 22.154（5）, b = 7.4835（15）, c = 21.044（8）A^°,β= 115.51（3）°, V= 3148.7（17）A^°3, Z= 8, C11H16CdN10, Mr = 400.75, Dc = 1.691 g/cm^3,μ = 1.401 mm^-1, F（000） = 1599, T= 293（2） K, the final R = 0.0228 and wR = 0.0581 for 3604 observed reflections with I 〉 2σ（I）. The structural determination revealed that the coordination environment of Cd（Ⅱ） atom is a distorted octahedron consisting of two nitrogen donors of two H2mbdpz ligands and four nitrogen donors from four azide ligands. The azide moieties act as bridges in two modes： end-on （μ1,1-） and end-to-end （μ1,3-）, and H2mbdpz also serves as a bridge with a bis-monodentate coordination. Both bridging ligands link the Cd（Ⅱ） atoms to form a distorted two-dimensional （6,3） layer.展开更多
A new method to evaluate the fitness of the Bayesian networks according to the observed data is provided. The main advantage of this criterion is that it is suitable for both the complete and incomplete cases while th...A new method to evaluate the fitness of the Bayesian networks according to the observed data is provided. The main advantage of this criterion is that it is suitable for both the complete and incomplete cases while the others not. Moreover it facilitates the computation greatly. In order to reduce the search space, the notation of equivalent class proposed by David Chickering is adopted. Instead of using the method directly, the novel criterion, variable ordering, and equivalent class are combined,moreover the proposed mthod avoids some problems caused by the previous one. Later, the genetic algorithm which allows global convergence, lack in the most of the methods searching for Bayesian network is applied to search for a good model in thisspace. To speed up the convergence, the genetic algorithm is combined with the greedy algorithm. Finally, the simulation shows the validity of the proposed approach.展开更多
A new 2D chiral cadmium coordination network [Cd（TCBA）2]？2EtOH （1） was prepared by the reaction of achiral angular asymmetric bridging ligand 2-（（3,5-dimethyl- 4H-1,2,4-triazol-4-yl）-carbamoyl）-benzoic acid ...A new 2D chiral cadmium coordination network [Cd（TCBA）2]？2EtOH （1） was prepared by the reaction of achiral angular asymmetric bridging ligand 2-（（3,5-dimethyl- 4H-1,2,4-triazol-4-yl）-carbamoyl）-benzoic acid （TCBA） with cadmium acetate, which was structurally characterized by IR, elemental analysis, thermogravimetric analysis and single-crystal X-ray diffraction. Complex 1 crystallizes in the chiral space group P21 and features a 2D chiral network consisting of two types of homo-chiral helices, which are further extended into a 3D chiral framework along the a-axis via hydrogen bonds. Moreover, powder second-order nonlinear optical （NLO） measurements reveal complex 1 has a modest second-harmonic-generation （SHG） efficiency at room temperature.展开更多
A novel La(Ⅲ)-Cu(Ⅱ)heterometallic coordination polymer {[LaCu2(NTA)2(4,4'-bpy)(H2O)3]NO3 5H2O}n,where H3NTA denotes nitrilotriacetic acid and 4,4'-bpy denotes 4,4'-bipyridine,was synthesized and characte...A novel La(Ⅲ)-Cu(Ⅱ)heterometallic coordination polymer {[LaCu2(NTA)2(4,4'-bpy)(H2O)3]NO3 5H2O}n,where H3NTA denotes nitrilotriacetic acid and 4,4'-bpy denotes 4,4'-bipyridine,was synthesized and characterized by IR spectrum,elemental analysis and X-ray diffraction.The complex crystallizes in the triclnic space group PT with cell parameters a=1.33710(10)nm,b=1.44530(10)nm,c=1.0949(2)nm,α=71.905(7),β=74.327(7),γ=64.427(9),V=1.7912(4)nm3 and Z=2.It consists of heterometallic units,in which each La(Ⅲ)ion is coordinated in a distorted mono-capped square antiprism by three oxygen atoms from water molecules and six carboxyl oxygen atoms from five NTA3-ions,and each Cu(Ⅱ)ion is coordinated by one nitrogen atom from 4,4'-bpy and one nitrogen atom,three oxygen atoms from NTA3-.In the title complex,La(Ⅲ)ions and Cu(Ⅱ)ions are connected by the heterometallic bridging of NTA3-,constructing a two-dimensional network structure along the [110].And it is extended into an infinite three-dimensional network structure by the formation of homometallic bridging of Cu-4,4'-bpy-Cu,exhibiting a certain inclusion ability.展开更多
基金Supported by the National Natural Science Foundation of China (No. 20171026) and Natural Science Foundation of Tianjin (No. 013605811)
文摘The title complex [CdLCl2] 1 (C10H15CdCl2N3, Mr = 360.55) has been synthesized by the reaction of CdCl22.5H2O with the tridentate Schiff base L, N,N-dimethyl-N-pyridin-2-yl- methylene-1,2-diaminoethane, which is derived from the condensation reaction of pyridine-2- carboxaldehyde and N,N-dimethylethylenediamine. It crystallizes in the monoclinic system, space group C2/c with a = 25.054(13), b = 7.532(4), c = 16.119(8) ? b = 116.238(8)? V = 2728(2) ?, Z = 8, Dc = 1.756 g/cm3, m(MoKa) = 1.970 mm-1, F(000) = 1424, R = 0.0297 and wR = 0.0625. Crystal analyses reveal that the cadmium atom is coordinated by two chlorine atoms and three N atoms from the tridentate ligand in a distorted tetragonal pyramidal environment. Each complex molecule is connected with four surrounding ones to form 2D network by hydrogen bonds along the bc plane. The chlorine atoms act as acceptors and the carbon atoms of the tridentate Schiff base as donors with the CH…Cl distances in the range of 3.518～3.752 ?
基金Supported by the National Natural Science Foundation of China (No. 60974082)
文摘Learning Bayesian network structure is one of the most important branches in Bayesian network. The most popular graphical representative of a Bayesian network structure is an essential graph. This paper shows a combined algorithm according to the three rules for finding the essential graph of a given directed acyclic graph. Moreover, the complexity and advantages of this combined algorithm over others are also discussed. The aim of this paper is to present the proof of the correctness of the combined algorithm.
基金Supported by the National Natural Science Foundation of China (20571039, 20171020) the Ministry of Education of China (20050284031)
文摘A novel coordination polymer [{Cd（hmbdc）（H20）3}-2H20],, （hmbdc = 5-hydroxyisophthalic acid） has been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2Jc, with a = 9.599（3）, b = 18.699（5）, c = 7.557（2） A, r= 108.198（4）°, V= 1288.6（6） A3, Z= 4, M,.= 382.60, Dc = 1.972 g/cm^, F（000） = 760, p = 1.740, the final R =0.0555 and wR = 0.0995 for 1732 observed reflections with 1 〉 2σ（I）. The structural analysis shows that the intermolecular hydrogen bonds and π-π interactions result in a three-dimensional supramolecular framework.
基金The project was supported by the NNSFC (20571075, 20521101)the NSF for Distinguished Young Scientists of China (20425104) the NSF of Fujian Province (A0420002)
文摘The solvothermal reaction of 3-amino-1H-1,2,4-triazole （ttr） with Zn（ClO4）2·6H2O and NaCl in a 1：1：1 molar ratio gave a new complex [Zn（ttr）Cl]n with a 3-connected （4.82） 2-D structure. The layers stack in the -ABAB- way along the c axis with abundant hydrogen bonding interactions to form the crystal structure. The complex [Zn（ttr）Cl]n crystallizes in the orthorhombic space group Pbca with a = 9.369（1）, b = 10.049（1）, c = 11.905（1）A, V = 1120.9（3）A^3, Z = 8.00, C2N4H3ZnCl, Mr = 183.90, Dc = 2.180 g/cm^3,μ = 4.740 mm^-1, F（000） = 720, S = 1.059 and T = 293（2） K. The final R = 0.0662 and wR = 0.2457 for 956 observed reflections with Ⅰ〉 2σ（Ⅰ）, and R = 0.0689 and wR = 0.2504 for all data.
基金supported by the Scientific Research Fund of Hebei Provincial Education Department (2006114)
文摘The complex [Cd（H2mbdpz）（N3）2]n 1 （H2mbdpz = 4,4′-methylenebis（3,5-dimethylpyrazole）） has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in the monoclinic system, space groups C2/c with a = 22.154（5）, b = 7.4835（15）, c = 21.044（8）A^°,β= 115.51（3）°, V= 3148.7（17）A^°3, Z= 8, C11H16CdN10, Mr = 400.75, Dc = 1.691 g/cm^3,μ = 1.401 mm^-1, F（000） = 1599, T= 293（2） K, the final R = 0.0228 and wR = 0.0581 for 3604 observed reflections with I 〉 2σ（I）. The structural determination revealed that the coordination environment of Cd（Ⅱ） atom is a distorted octahedron consisting of two nitrogen donors of two H2mbdpz ligands and four nitrogen donors from four azide ligands. The azide moieties act as bridges in two modes： end-on （μ1,1-） and end-to-end （μ1,3-）, and H2mbdpz also serves as a bridge with a bis-monodentate coordination. Both bridging ligands link the Cd（Ⅱ） atoms to form a distorted two-dimensional （6,3） layer.
基金This project was supported by the National Natural Science Foundation of China (70572045).
文摘A new method to evaluate the fitness of the Bayesian networks according to the observed data is provided. The main advantage of this criterion is that it is suitable for both the complete and incomplete cases while the others not. Moreover it facilitates the computation greatly. In order to reduce the search space, the notation of equivalent class proposed by David Chickering is adopted. Instead of using the method directly, the novel criterion, variable ordering, and equivalent class are combined,moreover the proposed mthod avoids some problems caused by the previous one. Later, the genetic algorithm which allows global convergence, lack in the most of the methods searching for Bayesian network is applied to search for a good model in thisspace. To speed up the convergence, the genetic algorithm is combined with the greedy algorithm. Finally, the simulation shows the validity of the proposed approach.
基金supported by the National Natural Science Foundation of China(No.21201111,21401099 and 51204104)
文摘A new 2D chiral cadmium coordination network [Cd（TCBA）2]？2EtOH （1） was prepared by the reaction of achiral angular asymmetric bridging ligand 2-（（3,5-dimethyl- 4H-1,2,4-triazol-4-yl）-carbamoyl）-benzoic acid （TCBA） with cadmium acetate, which was structurally characterized by IR, elemental analysis, thermogravimetric analysis and single-crystal X-ray diffraction. Complex 1 crystallizes in the chiral space group P21 and features a 2D chiral network consisting of two types of homo-chiral helices, which are further extended into a 3D chiral framework along the a-axis via hydrogen bonds. Moreover, powder second-order nonlinear optical （NLO） measurements reveal complex 1 has a modest second-harmonic-generation （SHG） efficiency at room temperature.
基金Project supported by the National Natural Science Foundation of China (No. 29761002)the Ten, Hundred or Thousand Distinguished Person Foundation of Guangxi, China
文摘A novel La(Ⅲ)-Cu(Ⅱ)heterometallic coordination polymer {[LaCu2(NTA)2(4,4'-bpy)(H2O)3]NO3 5H2O}n,where H3NTA denotes nitrilotriacetic acid and 4,4'-bpy denotes 4,4'-bipyridine,was synthesized and characterized by IR spectrum,elemental analysis and X-ray diffraction.The complex crystallizes in the triclnic space group PT with cell parameters a=1.33710(10)nm,b=1.44530(10)nm,c=1.0949(2)nm,α=71.905(7),β=74.327(7),γ=64.427(9),V=1.7912(4)nm3 and Z=2.It consists of heterometallic units,in which each La(Ⅲ)ion is coordinated in a distorted mono-capped square antiprism by three oxygen atoms from water molecules and six carboxyl oxygen atoms from five NTA3-ions,and each Cu(Ⅱ)ion is coordinated by one nitrogen atom from 4,4'-bpy and one nitrogen atom,three oxygen atoms from NTA3-.In the title complex,La(Ⅲ)ions and Cu(Ⅱ)ions are connected by the heterometallic bridging of NTA3-,constructing a two-dimensional network structure along the [110].And it is extended into an infinite three-dimensional network structure by the formation of homometallic bridging of Cu-4,4'-bpy-Cu,exhibiting a certain inclusion ability.
