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Synthesis,crystal structures,and antitumor activity of two metal complexes of imidazolyl acylhydrazones 认领 引用
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作者 ZONG Zhihui ZHAO Zijie +5 位作者 HUANG Lei PAN Zhicheng WANG Shan LIANG Lili LIU Huaqing ZHANG Enli 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第5期1048-1062,共15页
Two complexes[Cd(L)(CH3O)(CH3COO)]·CH3OH·(CH3)2NH(C1)and[Mn(L)Cl2(CH3OH)](C2)were synthesized by reacting a new imidazole-bearing ligand 4-(1H-imidazol-1-yl)-N'-(pyridin-2-ylmethylen... Two complexes[Cd(L)(CH3O)(CH3COO)]·CH3OH·(CH3)2NH(C1)and[Mn(L)Cl2(CH3OH)](C2)were synthesized by reacting a new imidazole-bearing ligand 4-(1H-imidazol-1-yl)-N'-(pyridin-2-ylmethylene)benzohydrazide(L)with cadmium and manganese salts,respectively.The ligand was characterized by 1H NMR and 13C NMR spectroscopy,while the complexes were analyzed by single-crystal X-ray diffraction,powder X-ray diffraction,thermogravimetric analyses,and UV-Vis spectroscopy.Complex C1 features a 1D zigzag chain structure formed by alternating connections of one ligand and one metal ion.In contrast,complex C2 exhibits a mononuclear molecular structure,where each unit consists of one ligand connected to one manganese ion.Both complexes further form a 3D structure through π-π interactions and intermolecular hydrogen bonds.Cell proliferation assays conducted on four tumor cell lines and one normal cell line revealed that both C1 and C2 exhibited significantly stronger inhibition of tumor cell growth compared to the ligand L.Notably,C1 demonstrated superior anti-proliferative activity against A549 and A2780 cells relative to cisplatin,while showing comparable cytotoxicity toward SMMC-7721 cells.Further mechanistic studies indicated that C1 induces apoptosis in both SMMC-7721 and A549 tumor cells,suppresses the invasion and migration of SMMC-7721 cells,and arrests the cell cycle at the G0/G1 phase. 展开更多
关键词 crystal structure imidazole acylhydrazone antitumor apoptosis
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Synthesis and crystal structures of Co(Ⅱ)/Cu(Ⅱ)coordination polymers based on solvent and ligand concentration regulation strategy 认领 引用
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作者 SUN Yinxia LIU Liping +7 位作者 BAI Xue SUN Yu SUN Wanhong DENG Zhepeng CHEN Jianghai WANG Jianjun XU Li ZHANG Shuzhen 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第2期340-354,共15页
Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H2O)2]·0.5H_(2... Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H2O)2]·0.5H2O(1)was synthesized as a 2D structure using Coas the metal source,methanol‑water(4∶6,V/V)as the solvent,and specific concentrations of 2,5‑furandicarboxylic acid(H2FDCA)and 1,3,5‑triimidazole benzene(L).Adjusting to pure water and lowering the concentration of L yielded the 1D chain structure of[Co(HL)2(H2O)2](FDCA)2·6H2O(2).Using Cu(Ⅱ)as the metal source,methanol/water(9∶1,V/V)as the solvent,and specific concentrations of L and H2FDCA,the 1D chain structure of[Cu(L)(FDCA)(H2O)]·2H2O(3)was synthesized.Upon increasing the concentrations of L and H2FDCA,and switching the solvent to pure water,the 1D chain structure of[Cu(HL)2(H2O)2](FDCA)2·6H2O(4)was obtained.This shows that changing the solvent and ligand concentrations can affect the structural changes of CPs.In addition,the solid‑state photoluminescence of CPs 1‑4 at room temperature was studied,and their morphological changes were observed via scanning electron microscopy.Density functional theory calculations revealed that the negative charge concentrates on the O and N atoms of the ligand,facilitating ligand‑metal ion coordination.CCDC:2403934,1;2403935,2;2403936,3;2403938,4. 展开更多
关键词 Co(Ⅱ)/Cu(Ⅱ)coordination polymer crystal structure solvent system ligand concentration regulation strategy
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Multi-Algorithm Machine Learning Framework for Predicting Crystal Structures of Lithium Manganese Silicate Cathodes Using DFT Data 认领 引用
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作者 Muhammad Ishtiaq Yeon-JuLee +2 位作者 Annabathini Geetha Bhavani Sung-Gyu Kang Nagireddy Gari Subba Reddy 《Computers, Materials & Continua》 SCIE EI 2026年第4期612-627,共16页
Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a ra... Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a range of machine learning(ML)algorithms were developed and compared to predict the crystal systems of Li-Mn-Si-O cathode materials using density functional theory(DFT)data obtained from the Materials Project database.The dataset comprised 211 compositions characterized by key descriptors,including formation energy,energy above the hull,bandgap,atomic site number,density,and unit cell volume.These features were utilized to classify the materials into monoclinic(0)and triclinic(1)crystal systems.A comprehensive comparison of various classification algorithms including Decision Tree,Random Forest,XGBoost,Support VectorMachine,k-Nearest Neighbor,Stochastic Gradient Descent,Gaussian Naive Bayes,Gaussian Process,and Artificial Neural Network(ANN)was conducted.Among these,the optimized ANN architecture(6–14-14-14-1)exhibited the highest predictive performance,achieving an accuracy of 95.3%,aMatthews correlation coefficient(MCC)of 0.894,and an F-score of 0.963,demonstrating excellent consistency with DFT-predicted crystal structures.Meanwhile,RandomForest and Gaussian Processmodels also exhibited reliable and consistent predictive capability,indicating their potential as complementary approaches,particularly when data are limited or computational efficiency is required.This comparative framework provides valuable insights into model selection for crystal system classification in complex cathode materials. 展开更多
关键词 Machine learning crystal structure classification cathode materials:batteries
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Phase equilibria and crystal structures of ternary compounds in the Mg-Gd-Ag system over a composition range of 0-50 at.%Gd at 450 and 500℃ 认领 引用
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作者 Qin Li Honghui Xu Lijun Zhang 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第1期292-305,共14页
Alloying with Gd and Ag can significantly enhance the comprehensive properties of magnesium alloys,and accurate phase equilibria are a necessity for advanced alloy design.However,literature review reveals limited info... Alloying with Gd and Ag can significantly enhance the comprehensive properties of magnesium alloys,and accurate phase equilibria are a necessity for advanced alloy design.However,literature review reveals limited information on the phase equilibria in the ternary Mg-Gd-Ag system.Thus,in this paper,the phase equilibria of the ternary Mg-Gd-Ag system in the region of 0-50 at.%Gd at 450℃and 500℃were investigated by combining the electron probe microanalysis and X-ray diffraction of totally 66 equilibrated alloys,with two isothermal sections at 450℃and 500℃established accordingly;and relatively high solid solubility of Ag in GdMg3was characterized.Moreover,seven ternary compounds(denoted asτ1toτ7)were found,and their crystal structures were refined by using Rietveld method.Theτ1was identical to the previously reported X phase with a diamond-cubic structure,while the remaining six ternary compounds(τ2toτ7)were newly found.The seven ternary compounds(τ1toτ7)are among the space groups of Fd3m(τ1),P4mm(τ2),P63mc(τ3),P63mc(τ4),Pmn21(τ5),P62m(τ6)and Pc(τ7).Their homogeneity ranges and lattice parameters were carefully determined.The solubilities of the third elements in the binary compounds of the three subsystems were also well measured.It is anticipated that the presently obtained phase equilibria as well as the crystal structures of ternary compounds in the Mg-Gd-Ag system would serve as a foundation for developing thermodynamic database and alloy design in the near future. 展开更多
关键词 Mg-Gd-Ag system Phase equilibria Crystal structure Electron probe microanalysis X-ray diffraction
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Data-driven classification and prediction of all-inorganic Cs-Pb-Br perovskite crystal structures 认领 引用
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作者 Qi Wang Maolin Lei +1 位作者 Andrea Cicconardi Giorgio Divitini 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2025年第8期203-211,共9页
All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the confo... All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the conformational flexibility,resulting in various crystal structures.Varying synthesis parameters can yield distinct crystal structures from Cs,Pb,and Br precursors,and manually exploring the relationship between these synthesis parameters and the resulting crystal structure is both labour-intensive and time-consuming.Machine learning(ML)can rapidly uncover insights and drive discoveries in chemical synthesis with the support of data,significantly reducing both the cost and development cycle of materials.Here,we gathered synthesis parameters from published literature(220 synthesis runs)and implemented eight distinct ML models,including eXtreme Gradient Boosting(XGB),Decision Tree(DT),Support Vector Machine(SVM),Random Forest(RF),Naïve Bayes(NB),Logistic Regression(LR),Gradient Boosting(GB),and K-Nearest(KN)to classify and predict Cs-Pb-Br crystal structures from given synthesis parameters.Validation accuracy,precision,F1 score,recall,and average area under the curve(AUC)are employed to evaluate these ML models.The XGB model exhibited the best performance,achieving a validation accuracy of 0.841.The trained XGB model was subsequently utilised to predict the structure from 10 experimental runs using a randomised set of parameters,achieving a testing accuracy of 0.8.The results indicate that the Cs/Pb molar ratio,reaction time,and the concentration of organic compounds(ligands)play crucial roles in synthesising various crystal structures of Cs-Pb-Br.This study demonstrates a significant decrease in effort required for experimental procedures and builds a foundational basis for predicting crystal structures from synthesis parameters. 展开更多
关键词 Machine learning XGB Halide perovskites Crystal structures
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Syntheses,crystal structures,and characterizations of two cadmium(Ⅱ)coordination polymers 认领 引用
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作者 LI Xiumei LI Linlin +1 位作者 LIU Bo PAN Yaru 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第3期613-623,共11页
Two new transition-metal coordination polymers,{[Cd(oba)(L)2]·H2O}_n(1)and[Cd(4-nph)(L)2]_n(2)(H2oba=4,4'-oxydibenzoic acid,4-H2nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfull... Two new transition-metal coordination polymers,{[Cd(oba)(L)2]·H2O}_n(1)and[Cd(4-nph)(L)2]_n(2)(H2oba=4,4'-oxydibenzoic acid,4-H2nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy,elemental analyses,single-crystal X-ray diffraction,powder X-ray diffraction,and thermogravimetric analysis.The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.Meanwhile,complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.In addition,both 1and 2 exhibited luminescent properties in the solid state.Furthermore,quantum chemical calculations were carried out on the"molecular fragments"extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian 16 program.The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ)ions.CCDC:2332173,1;2332176,2. 展开更多
关键词 coordination polymer cadmium(Ⅱ)complex crystal structure quantum⁃chemical calculations
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Syntheses,crystal structures,and diametrically opposed mechanically-stimulated luminescence response of two Mg(Ⅱ)metal-organic frameworks 认领 引用 被引量：1
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作者 CHEN Yukun FENG Kexin +2 位作者 ZHANG Bolun SONG Wentao ZHANG Jianjun 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第6期1227-1234,共8页
The reaction of Mg2+and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H2L)leads to two metal-organic frameworks,[Mg(L)(DMF)2(H2O)2]2·5DMF·2H2O(1)with a 1D structure and... The reaction of Mg2+and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H2L)leads to two metal-organic frameworks,[Mg(L)(DMF)2(H2O)2]2·5DMF·2H2O(1)with a 1D structure and[Mg2(L)2(DMSO)3(H2O)](2)with a 2D(4,4)-net structure.Interestingly,the two compounds exhibit distinct luminescent responses to external mechanical stimuli.1 exhibited exceptional resistance mechanical chromic luminescence(RMCL),which can be attributed to the predominant hydrogen bonds and the presence of high-boiling-point solvent molecules within its structure.2 had a reversible MCL property,which can be attributed to the dominantπ-πweak interactions,coupled with the reversible destructionestoration of its crystallinity under grinding/fumigation.CCDC:2410963,1;2410964,2. 展开更多
关键词 metal-organic framework crystal structure mechanical chromic luminescence resistance mechanical chromic luminescence weak interaction
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Theoretical elucidation of rare earth extraction and separation by diglycolamides from crystal structures and DFT simulations 认领 引用 被引量：6
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作者 Xiujing Peng Jianhui Su +3 位作者 Hao Li Yu Cui Jin Yong Lee Guoxin Sun 《Journal of Rare Earths》 SCIE EI CAS CSCD 2021年第7期858-865,I0004,共8页
Diglycolamides(DGAs) show excellent application prospects for the extraction and separation of rare earth metals from highly radioactive liquid wastes and rare earth ores.The extraction ability of DGAs for rare earth ... Diglycolamides(DGAs) show excellent application prospects for the extraction and separation of rare earth metals from highly radioactive liquid wastes and rare earth ores.The extraction ability of DGAs for rare earth ions in nitrate or chloride media increases with increasing atomic number of the rare earth metal.To understand the origin of this phenomenon,three binuclear crystals [Ln(TEDGA)3][Ln(NO3)6] of N,N,N’,N’-tetraethyldiglycolamide(TEDGA) with rare earth ions La(Ⅲ),Pr(Ⅲ) and Eu(III) were prepared and characterized crystallographically.The three complexes belong to the triclinic crystal system,P-1 space group.The bond lengths of Ln-Oamide are significantly shorter than those of Ln-Oether in the same crystal.The Ln-Oamide and Ln-Oenher bond lengths gradually decrease with increasing atomic number of the rare earth ion.The dihedral angle formed by TEDGA and metal ions through the tridentate coordination gradually increases with increasing metal ion atomic number,tending toward the formation of sizeable planar coordination structures for the most massive rare earth ions.The structures of the compounds formed by the extractant and metal ion were optimized by means of DFT simulations.We find that the interaction between TEDGA and the rare earth ion is dominated by electrostatic interaction by analyzing binding energy,WBIs,Mulliken charge,natural electron configurations,and molecular orbital interaction.The covalent component of the Ln-O bonds of the complexes increases with increasing metal atomic number.The observed increase in extraction and separation capacity of diglycolamides for rare earth ions with increasing atomic number might be due to the formation of two fivemember rings by one tridentate ligand.The rare earth ions with large atomic numbers tend to form planar structures with large dihedral angles with DGA ligands. 展开更多
关键词 Diglycolamide Extraction Separation Rare earth Crystal structures DFT simulations
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A review of flotation and selective separation of pyrrhotite:A perspective from crystal structures 认领 引用 被引量：22
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作者 Xiaoqin Tang Ye Chen 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2022年第4期847-863,共17页
Pyrrhotite is an associated mineral that exists widely in sulfide ore. The presence of pyrrhotite will affect the recovery of platinum group minerals. Therefore, researchers have paid increasing attention to the flota... Pyrrhotite is an associated mineral that exists widely in sulfide ore. The presence of pyrrhotite will affect the recovery of platinum group minerals. Therefore, researchers have paid increasing attention to the flotation separation of pyrrhotite. Pyrrhotite superstructures owning different Fe/S ratios results in various crystal structures, corresponding to different physical, chemical and electronic properties, and consequently different flotation behavior. In the present paper, a comprehensive review is conducted to discuss the influence of crystal structures on the natural floatability, mineral-reagent interaction, surface oxidation and flotation electrochemistry of pyrrhotite. The selective flotation process of pyrrhotite from its associated minerals is also reviewed in this paper. It is hoped that this review can summarize the newly published research results combined with some representative results from the past, to provide a theoretical basis for the study of the flotation mechanism of pyrrhotite and provide a new direction for future research on pyrrhotite. 展开更多
关键词 Pyrrhotite Flotation Crystal structures Surface properties
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Syntheses and Crystal Structures of Four Cobalt Supramolecular Architectures with Hmtyaa Ligand 认领 引用 被引量：3
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作者 马美华 潘兆瑞 +2 位作者 徐姣 李一志 郑和根 《Chinese Journal of Structural Chemistry》 SCIE CAS 2010年第6期843-852,共10页
Four cobalt supramolecular architectures with Hmtyaa（2-（5-methyl-1,3,4-thiadiazol-2-ylthio）acetic acid） ligand have been synthesized.[Co（mtyaa）2（H2O）4]·4（H2O）（1）：triclinic,space group P1 with a = 6.7... Four cobalt supramolecular architectures with Hmtyaa（2-（5-methyl-1,3,4-thiadiazol-2-ylthio）acetic acid） ligand have been synthesized.[Co（mtyaa）2（H2O）4]·4（H2O）（1）：triclinic,space group P1 with a = 6.7537（18）,b = 8.591（2）,c = 10.615（3） ,α = 96.495（4）,β = 99.955（5）,γ = 103.615（5）°,V = 581.9（3） 3,Z = 1,Mr = 581.52,Dc = 1.659 g/m3,μ = 1.158 mm-1,F（000） = 301,Rint = 0.0557,R = 0.0377 and wR = 0.1056 for 1854 observed reflections with Ⅰ 〉 2σ（Ⅰ）;{[Co（4,4＇-bipy）（H2O）4]·2（mtyaa）·2（H2O）}n（2）：triclinic,space group P1 with a = 7.669（2）,b = 8.840（3）,c = 11.521（4） ,α = 79.912（5）,β = 73.954（5）,γ = 86.612（6）°,V = 738.9（4） 3,Z = 1,Mr = 701.67,Dc = 1.577 g/m3,μ = 0.924 mm-1,F（000） = 363,Rint = 0.0636,R = 0.0498 and wR = 0.1311 for 2155 observed reflections with Ⅰ 〉 2σ（Ⅰ）;{[Co（4,4＇-bipy）（mtyaa）（H2O）3]（mtyaa）·2（H2O）}（3）：monoclinic,space group Pc with a = 7.7832（17）,b = 11.527（3）,c = 31.483（7） ,β = 91.952（4）°,V = 2822.9（11） 3,Z = 4,Mr = 683.65,Dc = 1.609 g/m3,μ = 0.963 mm-1,F（000） = 1412,Rint = 0.0758,R = 0.0609 and wR = 0.1095 for 5841 observed reflections with I 〉 2σ（I）;{[Co（bpe）（mtyaa）2（H2O）2]}n（4）：monoclinic,space group C2/c with a = 19.290（11）,b = 12.027（7）,c = 14.865（8） ,β = 125.648（8）°,V = 2802（3）3,Z = 4,Mr = 657.66,Dc = 1.559 g/m3,μ = 0.959 mm-1,F（000） = 1356,Rint = 0.0456,R = 0.0332 and wR = 0.0985 for 2299 observed reflections with Ⅰ 〉 2σ（Ⅰ）. 展开更多
关键词 syntheses crystal structures cobalt supramolecular H-bonds
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Syntheses and Crystal Structures of Complexes [Cu(C14H_8N_3O_4Br)](C_4H_9NO) and [Ni(C14H_9N_2O_3Br)](C_4H_9NO) 认领 引用 被引量：1
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作者 连照勋 刘萍 +3 位作者 张甲敏 娄天军 王天喜 李浩宏 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2008年第6期639-644,共6页
The title compounds, Cu（L1）（C4H8NHO） and Ni（L2）（C4H8NHO） （H2L1 = 5-bromosalicylaldehyde-p-nitrobenzoylhydrazone, H2L2 = 5-bromosalicylaldehyde-p-hydroxybenzoylhydrazone）, have been obtained and characterized... The title compounds, Cu（L1）（C4H8NHO） and Ni（L2）（C4H8NHO） （H2L1 = 5-bromosalicylaldehyde-p-nitrobenzoylhydrazone, H2L2 = 5-bromosalicylaldehyde-p-hydroxybenzoylhydrazone）, have been obtained and characterized by single-crystal X-ray diffraction. Complex 1 belongs to the triclinic system, space group P1 with a = 8.6960（2）, b = 9.957（2）, c = 11.878（2）A, α = 73.36（3）, β = 78.25（3）, γ = 82.64（3）°, V = 962.1（3） A^3, Mr= 512.81, Z = 2, F（000） = 514, Dc = 1.770 g/cm^3,μ（MoKα） = 3.251, R = 0.0337 and wR = 0.0846. Complex 2 is of monoclinic, space group P21/c with a = 13.313（2）, b = 8.2096（1）, c = 21.890（3） A,β = 125.737（3）°, V = 1941.9（4） A^3, Mr= 478.97, Z = 4, F（000） = 968, Dc = 1.638 g/cm^3,μ（MoKα） = 3.085, R = 0.0356 and wR = 0.0817. The ligands form a satisfactory N2O2 square plane around the metal centers in two compounds. Different patterns of hydrogen bonds are observed owing to the presence of different substituents on aromatic ring of the acylhydrazone Schiff bases. In complex 1, square-planar copper（Ⅱ） complexes are linked by intermolecular hydrogen bonds leading to zigzag infinite chains. In complex 2, the metal complexes are linked via hydrogen bonds to form corrugated sheets in a staggered fashion; 3D channels along the b axis are constructed through other non-covalent interactions between the neighboring layers. 展开更多
关键词 crystal structures 5-salicylaldehyde copper complex nickel complex hydrogen bond self-assembly
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Syntheses, Crystal Structures and Antifungal Activities of Two Compounds Containing Pyrazole and Pyrethroid Units 认领 引用 被引量：4
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作者 ZHOU Bao-Han HUA Yun-Tao +3 位作者 XU Bao-Ming MA Li HU Jia-Wen LIU Zhao-Jie 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第8期1231-1237,共7页
Compounds 1 （C15H17C1F3N303, Mr = 379） and 2 （C14H14C1F3N4OS, Mr = 378） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction. Crystal 1 belongs to the triclinic sy... Compounds 1 （C15H17C1F3N303, Mr = 379） and 2 （C14H14C1F3N4OS, Mr = 378） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction. Crystal 1 belongs to the triclinic system, space group P1 with a = 6.0223（19）, b = 9.324（3）, c = 15.936（5） A, a = 80.687（5）, β= 87.289（5）, ）, = 86.097（5）°, V= 880.4（5） A3, Z = 2, Dc = 1.433 g/cm3,μ（MoKa） = 0.266 mm^-1, F（000） = 392, R = 0.0861 and wR = 0.1999 for 2022 observed reflections with I 〉 2o（/）. Crystal 2 belongs to the triclinic system, space group PI with a = 7.7029（15）, b = 8.3371（16）, c = 14.410（3） A, a = 100.672（3）, β= 103.168（3）, ？ = 98.726（3）°, V = 876.1（3） A3, Z = 2, Dc= 1.451 g/cm^3,μ（MoKa） = 0.379 mm^-1, F（000） = 388, R = 0.0672 and wR = 0.2105 for 2725 observed reflections with I 〉 2σ（I）. Although the two compounds are similar with the same pyrazole and pyrethroid units, X-ray analysis reveals that their structures are completely different. 展开更多
关键词 pyrazole, crystal structures, synthesis, antifungal activities
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Ionothermal Syntheses and Crystal Structures of Two Cobalt(Ⅱ) Compounds:Co(2,2'-bpy)_2Br_2 and Co(1,10-phen)_2Br_2 认领 引用
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作者 杨二磊 张娜 +3 位作者 单增梅 王玉玲 胡海春 刘庆燕 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第2期196-201,共6页
Two cobalt（Ⅱ） compounds,Co（2,2-bpy） 2 Br 2 （1,2,2-bpy=2,2-bipyridyl） and Co（1,10-phen） 2 Br 2 （2,1,10-phen=1,10-phenanthroline）,have been prepared under ionothermal reactions using the 1-propyl-3-methylimid... Two cobalt（Ⅱ） compounds,Co（2,2-bpy） 2 Br 2 （1,2,2-bpy=2,2-bipyridyl） and Co（1,10-phen） 2 Br 2 （2,1,10-phen=1,10-phenanthroline）,have been prepared under ionothermal reactions using the 1-propyl-3-methylimidazolium bromide ionic liquid solvent.Single-crystal X-ray analyses reveal that 1 crystallizes in a monoclinic space group P2 1 /c,with a=8.5509（13）,b=14.804（2）,c=15.650（2）,β=97.119（2） o,V=1965.8（5） 3,Z=4,C 20 H 16 Br 2 N 4 Co,M r=531.12,D c=1.795 g/cm 3,μ=4.950 mm-1,F（000）=1044,the final R=0.0467 and wR=0.0736 for 2291 observed reflections with I 2σ（Ⅰ）.Complex 2 crystallizes in a monoclinic space group P2 1 ,with a=10.4237（8）,b=16.8657（12）,c=12.4945（9）b,β=102.110（1） o,V=2147.7（3） 3,Z=4,C 24 H 16 Br 2 N 4 Co,M r=579.16,D c=1.791 g/cm 3,μ=4.540 mm-1,F（000）=1140,the final R=0.0431 and wR=0.1042 for 3470 observed reflections with I 2σ（Ⅰ）.The mononuclear molecules of 1 are linked by the C-H···Br hydrogen bonds and π-π interactions to form a three-dimensional supramolecular framework structure.The C-H···Br hydrogen bonds and π-π interactions link the mononuclear molecules of 2 to give a two-dimensional layer structure. 展开更多
关键词 ionothermal syntheses cobalt（Ⅱ） complexes crystal structures
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Investigation on Molecular and Crystal Structures of Metal Complexes with Aminopolycarboxylic Acids(Ⅰ)─Synthesis and Structure of Na_2[Fe~Ⅲ(ida)2]2·3H_2O 认领 引用
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作者 Jun WANG Wei Qun ZHANG +4 位作者 Xi Ming SONG Xiang Dong ZHANG Yan XING Yong Hua LIN Heng Qing JIA Lei ZHANG 《Chinese Chemical Letters》 SCIE CAS 1997年第8期741-744,共4页
The crystal structure of the title complex salt has been determined by single-crystal X-ray structure analysis. The crystal data are as follows; Monoclinic, P21/c, a=15.6480(10)A,b=16.7870(10)A, c=10.347(2)A, β=90.79... The crystal structure of the title complex salt has been determined by single-crystal X-ray structure analysis. The crystal data are as follows; Monoclinic, P21/c, a=15.6480(10)A,b=16.7870(10)A, c=10.347(2)A, β=90.790(10), V=2717.7(6)A3, Z=3, and R=0.0333 for 4789 unique reflections. The complex anion has a pseudo-octahedral structure distorted more than the CrⅢand CoⅢ analogs, in which cach iminodiacetato ligand (ida2-) is coordinated in a facial fashion with the two N atoms in a cis configuration, resulting in an unsyin-fac structure. 展开更多
关键词 Na Synthesis and Structure of Na2[Fe Investigation on Molecular and Crystal Structures of Metal Complexes with Aminopolycarboxylic Acids ida)2]2
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Crystal Structures and Photoluminescence Properties of Two Lanthanide Complexes Constructed by Flexible 1,2-Phenylenediacetic Ligand 认领 引用
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作者 张美丽 陈小利 王记江 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2014年第6期935-941,共7页
Two 3D Ln-organic coordination frameworks（Ln = Pr3＋ for 1 and Er3＋ for 2） have been constructed. Single-crystal X-ray diffraction analysis reveals that the two complexes have similar structures and belong to the m... Two 3D Ln-organic coordination frameworks（Ln = Pr3＋ for 1 and Er3＋ for 2） have been constructed. Single-crystal X-ray diffraction analysis reveals that the two complexes have similar structures and belong to the monoclinic C2/c space group. The trans-μ4-（η2：η1）-（η1：η1） 1,2-pda2- anions link the LnIII centers to generate a 2D network containing helical motif. The dimensionality is extended into a 3D architecture through cis-bis（μ2-η2：η1） 1,2-pda2- anions linking. The geometry of Ln3＋ ions is single-capped anti-square prism. Two complexes were characterized by IR spectra and thermogravimetric analysis. The solid fluorescence of 1 and 2 was also investigated at room temperature. 展开更多
关键词 lanthanide（III） complexes crystal structures helix solid fluorescence
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Syntheses and Crystal Structures of Two One-dimensional Coordination Polymers Constructed from a Flexible Hinge-like Ligand 认领 引用
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作者 韩磊 周燕 赵文娜 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2008年第12期1465-1468,共4页
By using the flexible hinge-like ligand 2,2＇-bis（3-hydroxy-l,4-naphthoquinone） （H2bhnq）, two isomorphous one-dimensional zigzag chain coordination polymers have been obtained. Single-crystal X-ray analyses reveal... By using the flexible hinge-like ligand 2,2＇-bis（3-hydroxy-l,4-naphthoquinone） （H2bhnq）, two isomorphous one-dimensional zigzag chain coordination polymers have been obtained. Single-crystal X-ray analyses revealed that the metal centers in these two complexes are distorted octahedra involving four oxygen atoms of two bhnq2 anions, and two oxygen atoms of two DMF molecules situated in trans positions to one another. Crystal data for [Mn（bhnq）（DMF）2]n 1： C26H22MnN2O8, Mr = 545.40, monoclinic, space group C2/c, a = 14.936（3）, b = 10.362（2）, c = 15.901（3）A., β = 99.86（3）°, V = 2424.7（8）A3, Z = 4, Dc = 1.494 g/cm^3, F（000） = 1124,μ = 0.599 mm^-1, final GOOF = 1.025, R = 0.0654 and wR = 0.1537. Crystal data for [Cd（bhnq）（DMF）2]n 2： C26H22CdN2O8, Mr = 602.86, monoclinic, space group C2/c, a = 14.839（3）, b = 10.493（2）, c = 16.034（3）A, β = 99.40（3）°, V = 2463.1（9）A^3, Z = 4, Dc = 1.626 g/cm^3, F（000） = 1216,μ = 0.941 mm^-1, final GOOF = 1.069, R = 0.0358 and wR = 0.0944. 展开更多
关键词 coordination polymers crystal structures zigzag chains 2,2＇-bis（3-hydroxy-1,4-naphthoquinone）
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Syntheses,Crystal Structures and Thermal Properties of Two Dicadmiun(II) Complexes Cd_2L_2X_2(HL=N-(3-Methoxylsalicylidene)-3-dimethylaminopropylamine,X = Cl(1),NCS(2)) 认领 引用
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作者 林鸿 黄娟兰 冯云龙 《Chinese Journal of Structural Chemistry》 SCIE CAS 2009年第6期718-722,共5页
Two Cd（Ⅱ） complexes, Cd2L2Cl2 （1） and Cd2L2（NCS）2 （2） （HL = N-（3-methoxylsalicylidene）-3-dimethylaminopropylamine） were synthesized and determined by EA, IR, TG and single-crystal X-ray diffraction. The c... Two Cd（Ⅱ） complexes, Cd2L2Cl2 （1） and Cd2L2（NCS）2 （2） （HL = N-（3-methoxylsalicylidene）-3-dimethylaminopropylamine） were synthesized and determined by EA, IR, TG and single-crystal X-ray diffraction. The crystallographic data are as follows： monoclinic, space group P21, a = 9.2710（9）, b = 18.0069（18）, c = 18.5562（19） A^°, β= 99.741（4）°, V = 3053.1（5）, Z = 4,μ = 1.605, F（000） = 1536, R = 0.0264 and wR = 0.0699 for 1; orthorhombic, space group Pca21, a = 16.196（3）, b = 11.506（2）, c = 36.126（7） A^°, V = 6732（2）, Z = 8,μ = 1.428, F（000） = 3264, R = 0.0376 and wR = 0.0877 for 2. There are two geometrically different octahedral Cd（Ⅱ） atoms, with N4O2 and O4Cl2 donor sets for 1 while N4O2 and N2O4 for 2. In the dinuclear Cd（Ⅱ） centers, the Cd（Ⅱ） atoms are held together by two deprotonted phenolate oxygen atoms from tetradentate L^- ligands. The thermal gravity data show two step decompositions with the residues of CdO for two complexes. 展开更多
关键词 crystal structures Cd（Ⅱ） complex Schiff base thermal property
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Syntheses and Crystal Structures of Di-, Tri- and Tetra-nuclear Cobalt(II)-Lanthanide(III) Carboxylate Complexes 认领 引用
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作者 崔勇 郑发鲲 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2001年第2期112-119,共8页
关键词 lanthanide complexes cobalt complexes carboxylate complexes syntheses crystal structures
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Crystal Structures of Two Compounds from a Rapid and One-pot Synthesis Method 认领 引用
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作者 周宝晗 徐保明 +3 位作者 严伯承 马丽 陈坤 华云涛 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第3期409-415,共7页
Compounds 1 （C17H22N2,Mr =254.37） and 2 （C13H16N2,Mr=200.28） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Crystal 1 belongs to triclinic,space group P（1）... Compounds 1 （C17H22N2,Mr =254.37） and 2 （C13H16N2,Mr=200.28） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Crystal 1 belongs to triclinic,space group P（1） with a =6.524（2）,b =8.987（3）,c =12.746（5） A,α =95.220（7）,β =90.055（6）,γ =104.431（6）°,V =720.5（4） A^3,Z =2,Dc =1.173 g/cm^3,μ（MoKα） =0.069 mm1,F（000） =276,R =0.0578 and wR =0.1221 for 1487 observed reflections Ⅰ 〉 2o（Ⅰ）.Crystal 2 is of tetragonal system,space group Ⅰ41/a with a =20.763（10）,b =20.763（10）,c =11.427（6） A,V=4926（4） A3,Z =16,Dc =1.080 g/cm^3,μ（MoKα） =0.065 mm-1,F（000） =1728,R =0.0581 and wR =0.1288 for 1408 observed reflections with Ⅰ 〉 2σ（Ⅰ）.Although the two compounds are similar with the same pyrazole and benzene ring units,X-ray analysis reveals that their structures are completely different maybe caused by steric effects. 展开更多
关键词 pyrazole crystal structures one-pot synthesis steric effects
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SYNTHESIS AND CRYSTAL STRUCTURES OF {Pr[(C_2H_5O)_2POO]_3}_n 认领 引用
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作者 Chun Hui HUANG Tao YI +3 位作者 Yi LU Guang Xian XU Hong LING Zhe Sheng MA 《Chinese Chemical Letters》 SCIE EI CAS 1992年第11期947-950,共4页
The synthesis, characterization and crystal structure of rare earth coordination complex of {Pr[（C;H;O）;POO];};has been studied. It is triclinic with space group P1 in a unit cell of dimensions a=11.788（5）, b=12.... The synthesis, characterization and crystal structure of rare earth coordination complex of {Pr[（C;H;O）;POO];};has been studied. It is triclinic with space group P1 in a unit cell of dimensions a=11.788（5）, b=12.536（3）, c=10.262（2.） , α=112.21（2）, β=93.01（3）, γ=109.94（3）°; V=1290.9（8）;, Z=2. As shown in Fig. 1, each Pr atom is connected with other two Pr atoms through three "O-P-O" bridging groups to form a long chain polymer. The coordination number of Pr is six. The six coordinated O atoms form an octahedron. The average bond distance of Pr-O is 2.333 A. The complex has been also studied by infrared spectroscopy and thermal analyses. 展开更多
关键词 Pr SYNTHESIS AND CRYSTAL STRUCTURES OF C2H5O
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