{[Cd(sulfadiazine)2]n [Cd(sulfadiazine)2·H2O]n}(英)

C om m ent Silver and zinc salts of sulfadiazine are widely used to prevent bacterial infection for both hum ans and anim als during burn treatm ents[1~4]. Because the slow release of the m etal ions highly relevant to the biologicalactivity ofthese polym…     

{[Cu2Br3]n [Cu(H-Leof)2]·2H2O}(Leof是左氟沙星)(英)

C om m ent Levofloxacin (S-(-)9-fluoro-2,3-dihydro-3-m ethyl- 10-(4-m ethyl-1-piperazinyl)-7-oxo-7H -pyrido[1,2,3-de]- 1,4-benzoxaxin-6-carboxilic acid)(Leof),is a synthetic fluorinated quinolone derivative, having activity a- gainstboth Gram ( )and Gram …     

配位聚合物[NaMn(pic)3]n的水热合成和晶体结构

A Coordination polymer [NaMn(pic)₃]_n (1) (picH=picolinic acid) has been synthesized by hydrothermal synthesis and structurally characterized by single crystal structure determination. 1 crystallizes in the orthorhombic space group Pbca, a=1.251 9(4) nm, b=1.715 8(8) nm, c=1.754 7(7) nm, V=3.769(6) nm³, M_r=444.24, D_c=1.566, F(000)=1 800, R₁=0.024 8 and wR₂=0.075 1 for I>2σ(I). According to the crystal structure, each Mn(Ⅱ) ion of 1 is six-coordinated with three oxygen and three nitrogen atoms from three pic anions to form a distorted dodecahedron. Each Na⁺ ion of 1 is penta-coordinated with two oxygen atoms from a pic anion and three oxygen atoms from three pic anions of diffrent unit to form a distorted tetragnal pyramid. The three-dimensional coordination polymer 1 is connected through Na⁺ ion. CCDC: 683029.     

一维交替链状稀土配位聚合物[Er(dpa)(pya)(H2O)]n和[Nd2(pya)6(H2O)4]n的水热合成及结构表征

在水热条件下，稀土氧化物与2，2′-联苯二甲酸及异烟酸反应得到了两个新颖的一维交替链状配位聚合物[Er(dpa)(pya)(H₂O)]_n和[Nd₂(pya)₆(H₂O)₄]_n(H₂dpa=2，2′-联苯二甲酸；Hpya=异烟酸)。测定了它们的晶体结构，并进行了红外光谱和元素分析等 性质的表征。晶体结构测定表明这两个化合物同属单斜晶系，并具有相同的空间群P2₁/n， 晶体学参数分别为配合物1：a= 0.8830(3) nm，b=1.058 5(3) nm，c=2.089 1(6) nm，β=98.429(4)°，D_c=1.883g·cm^-3， V=1.931 4(10) nm³，Z=4； 配合物2：a=0.968 9(4) nm，b=1.978 3(9) nm，c=1.164 2(6) nm，β=112.106(7)°，D_c=1.756 g·cm^-3，V=2.067 5(17) nm³，Z=4。     

二维配位聚合物[Cd(bix)2Cl2]n的合成、晶体结构与荧光性能研究

利用金属离子和多功能的有机配体的自组装过程构筑得到的金属-有机配位聚合物,由于具有丰富的拓扑结构及其在分子与离子交换、吸附、选择性催化、光电子、磁学性能、孔洞材料、非线性光学等领域具有潜在的应用价值而成为众多科学家研究的热点领域[1～10].文献已经报道了大量具有新型拓扑结构的化合物,如一维链状、梯形、铁轨型:二维正方形或长方形格子、双层结构、砖墙结构和蜂窝状结构:三维八面体和类八面体结构、金刚石结构等.     

一维链状铜配位聚合物[Cu(bpb)(PPh3)2]n·nClO4·nCH2Cl2·nH2O的合成、晶体结构与荧光性质研究

A coordination polymer of [Cu(bpb)(PPh₃)₂]_n·nClO₄·nCH₂Cl₂·nH₂O(bpb=1,4-bis(pyridine-3-aminome-thyl)benzene) has been synthesized and characterized by elemental analysis, IR, TG, PL and X-ray single crystal diffraction. The title complex crystallized in triclinic with space group P1, a=1.065 8(4) nm, b=1.542 4(6) nm, c=1.690 8(6) nm, α=80.11(10)°, β=76.00(10)°, γ=82.72(10)°, and V=2.646 5(17) nm³, Z=2, R=0.068 4. In the title complex, each Cu(Ⅰ) ion displays a distorted tetrahedron coordination configuration, defined by two N atoms from two different bpb groups, and two P atoms from PPh₃. Two adjacent Cu(Ⅰ) tetrahedron units are linked into a one-dimensional chain by the bpb ligands, which are further connected by hydrogen bonds to form a two-dimensional layer structure. Furthermore, the solid-state fluorescent property of the title complex was studied at room temperature. CCDC: 743417.     

聚合物[Zn(pht)(pzH)2]n的合成，晶体结构与荧光性质

A Zn(Ⅱ) coordination polymer [Zn(pht)(pzH)₂]_n (where pht^2-=dianion of o-phthalic acid, pzH=pyrazole) has been synthesized and the structure was determined by X-ray diffraction. The complex crystallizes in the monoclinic space group P2₁/c, a=0.821 39(10) nm, b=1.662 2(2) nm, c=1.156 42(14) nm, β=100.349(2)°, V=1.5532(3) nm³, Z=4. Both carboxylate groups of the phthalate dianion coordinated in a monodentate mode bridged two Zn(Ⅱ) atoms forming the structure of 1-D chain. The pyrazole ligands play two different roles: one only coordinates the metal atom and the other joins the coordination polymer into a 2-D sheet via N-H…O and C-H…O hydrogen bonds besides the coordination property. A blue photoluminescence peak at 435 nm was observed in solid state at room temperature. CCDC: 227946.     

SCN-桥联的一维链配位聚合物[Cd(dafo)(SCN)2]n的合成及晶体结构

A new one-dimensional compound [Cd(dafo)(SCN)₂]_n(dafo=4,5-diazafluoren-9-one) has been synthesized and characterized by single crystal X-ray diffraction. It crystallizes in the orthorhombic system; space group Pbca with a=1.708 6(5), b=1.303 6(4), c=2.592 6(8) nm, V=5.775(3) nm³, and Z=16. The crystal structure revealed that the structure of [Cd(dafo)(SCN)₂]_n features μ-1,3-thiocyante bridges and 1D chains. It consists of octahedrally coordinated Cd atoms. Both Cd(1) and Cd(2) are surrounded by two nitrogen atoms from dafo, two S atoms and two N atoms from two di-μ-1,3 thiocyanato bridges. CCDC: 251185.     

一维链状铜配位聚合物[Cu(bpb)0.5(CH3COO)2]n的合成与晶体结构

A coordination complex of [Cu(bpb)_0.5(CH₃COO)₂]_n (bpb=1,4-bis(pyridine-3-aminomethyl)benzene) has been synthesized and characterized by elemental analysis, IR spectra, TG and X-ray single crystal diffraction. The title complex crystallizes in triclinic with space group P1, a=0.771 98(15) nm, b=0.827 62(17) nm, c=1.116 0(2) nm, α=96.71(3)°, β=90.03(3)°, γ=105.39(3)°, and V=0.682 4(3) nm³, Z=2, R=0.042 4, wR=0.091 1. The title complex is composed of dicopper tetracarboxylate units. Copper(Ⅱ) atom asumes a square-pyramidal coordination geometry formed with one pyridyl N atom from bpb and four O atoms from four bridging acetate anions. Two adjacent dicopper tetracarboxylate units are linked into a 1D chain by the bpb ligands, which were further connected by inter-chain hydrogen bonds to form a 2D network structure. CCDC: 667605.     

配位聚合物[Co(ip)(Eim)2]n的合成和晶体结构

本文用氯化钴、间苯二甲酸钠、1-乙基咪唑在乙醇和水的混合溶剂中反应得到了配位聚合物[Co(ip)(Eim)2]n(其中ip-2为间苯二甲酸二价阴离子,Eim为1-乙基咪唑),用X单晶衍射方法测定了其晶体结构.晶体属单斜晶系.P21/c空间群.配合物结构中含有沿着b轴延伸的"zigzag"链,每个Cu原子分别与2个N原子、2个O原子进行配位,形成了一个扭曲的四面体结构.热重分析表明配合物的分解经历了3个阶段.电化学研究显示配合物中的Co2+/Co3+氧化还原是一个准可逆的过程.     

4-羧基苯氧乙酸锰配位聚合物[Mn(p-CPOA)(H2O)3]n的合成与晶体结构

The coordination polymer of [Mn(p-CPOA)(H₂O)₃]_n (p-CPOA=4-carboxylphenoxyacetate) was synthesized and characterized by elemental analysis, IR， X-ray single crystal diffraction. The title complex crystallizes in mono-clinic with space group P2₁/c, a=0.699 8(1) nm, b=1.6235(3) nm, c=1.014 3(2) nm, β=99.55(3)°. V=1.136 5(4) nm³, Z=4, D_c=1.772 g·cm^-3, μ=1.193mm^-1, F(000)=620, R=0.026 8, wR=0.074 5. The manganese atom is seven-coordinate involving four oxygen atoms of different p-CPOA^2- ligands and three coordinated water, forming a distorted pentagonal bipyramindal environment. Two manganese atoms are bridged by p-CPOA^2- ligand, forming a one-dimensional zigzag chain structure along p axis. The adjacent distance of Mn…Mn atoms is 1.021 0 nm. The three-dimensional hydrogen bonding network was formed by the intermolecular hydrogen bonds. CCDC: 219358.     

铜(Ⅰ)配位聚合物[Cu3Hpt3]n的水热合成、晶体结构及荧光光谱

Three-dimensional framework copper(Ⅰ) coordination polymer with cuprous chloride, and 3-(pyridin-2-yl)-1,2,4-triazole, has been hydrothermally synthesized. Crystal data for this complex: Monoclinic, space group P2₁/n, a=1.203 3(2) nm, b=1.289 1(3) nm, c=1.582 3(3) nm, V=2.338(8) nm³, D_c=1.779 g·cm^-3, Z=4, F(000)=1 248. GooF =1.060, R₁=0.026 6, wR₂=0.064 0. The asymmetric structural unit contains three copper atoms and three ligands. Copper ion is coordinated with four nitrogen atoms, forming a distorted tetrahedron. The result of fluorescence spectrum analysis shows that the title complex at room temperature exhibits an intense photoluminescence with maximum emission at 414 nm. CCDC: 759692.     

一维链状锰配位聚合物[Mn(4-CPOA)(2，2-bipy)(H2O)]n的合成与晶体结构(英)

A novel 1D coordination polymer of [Mn(4-CPOA)(2,2-bipy)(H₂O)]_n (4-CPOA^2-=4-carboxylphenoxyacetate) has been synthesized and characterized by elemental analysis, IR and single crystal X-ray diffraction. The crystal crystallizes in monoclinic system, the space group is C2/c, with the crystal cell parameters a=1.437 9(2) nm, b=1.323 4(2) nm, c=1.970 5(3) nm, β=104.00(3)° and V=3.638 3(10) nm³, M_r=423.28, R=0.065 9, wR=0.130 3. The Mn(Ⅱ) ion displays a distorted octahedral coordination configuration, defined by three carboxyl O atoms from different 4-CPOA^2- groups, two N atoms from the 2,2-bipyridine ligand and one water molecule. Adjacent Mn(Ⅱ) ions are linked by carboxylate groups into a chain structure with the Mn…Mn separation of 0.977 1(3) nm. The two-dimensional supramolecular network is constructed through intermolecular hydrogen bonds and π-π stacking interactions. CCDC: 224464.     

配合物[Ni(Pht)(Medpq)(H2O)3]n的水热合成、表征及自然键轨道(NBO)分析

采用水热法合成了一种新型金属配合物[Ni(Pht)(Medpq)(H2O)3]n(1)(Pht=phthalic acid,Medpq=2-methyldipyrido[3,2-f∶2′,3′-h]quinoxaline),并对其进行了元素分析、红外光谱、热重表征、X射线单晶衍射测定和理论计算。在晶体中,Ni(Ⅱ)与来自于Medpq分子上的2个氮原子,邻苯二甲酸上的1个氧原子及来自于3个不同的配位水分子上的3个氧原子配位,形成畸变的八面体构型。整个晶体由Pht-Ni-Medpq单元组成零维结构。应用Guassian03W程序,在HF/LANL2DZ水平上对标题化合物的自然键轨道(NBO)进行了分析,结果表明Ni(Ⅱ)与配位原子间的价键类型都属于共价键范畴。     

DBBD及其Cu(I)配位聚合物[CuI(DBBD)2]n的合成

In this article we report the synthesis of (R,S)-4,4′-biquinoline-6,6′-dimethyl-3,3′-dicarboxylate (DBBD) (1) and the formation of copper(I) coordination polymer [CuI(DBBD)₂]_n (2) by inducing a bidentate organic ligand (DBBD). The crystal 1 belongs to monoclinic system with space group P2₁, and a=0.881 30(19) nm, b=1.966 0(6) nm, c=1.478 1(4) nm, β=119.429(12)°, V=2.230 5(10) nm³, D_c=1.276 g·cm^-3. The crystal 2 belongs to orthogonal system with space group Fmm2, and a=2.044 41(17) nm, b=1.543 06(13) nm, c=1.652 45(13) nm, V=5.212 9(7) nm³, D_c=1.669 g·cm^-3, Z=8. CCDC: 292931, 1; 292934, 2.     

一维化合物[Gd2(PDC)3(phen)(H2O)·H2O]n的合成、晶体结构及热性质

A one-dimensional complex, [Gd2(PDC)3(phen)(H2O) ? H2O]n (H2PDC=pyridine-3,4-dicarboxylic acid, phen =l,10-phenanthroline), has been synthesized under hydrothermal conditions and characterized by elemental analysis, IR, TG analysis, and X-ray single-crystal structure analysis. Crystallographic data for the title complex:C33H21Gd2N5O14, Mr=l 026.05, Triclinic, space group P1, a=0.751 07(15) nm,b=1.256 5(3) nm, c=1.825 7(4) nm, α=70.80(3)°,β=79.00(3)°, γ=76.05(3)°, V=1.567 4(5) nm3, the final refinement gave R =0.022 4 and wR =0.047 5 for The current version does not support copying Cyrillic text to the Clipboard.The current version does not support copying Cyrillic text to the Clipboard.extended to a 3D supramolecular network through H-bonds interaction. CCDC: 671430.     

Fe(0)(CO)3(Ph2Ppy)2Mn+Cln中金属-金属成键的光谱研究

本文研究了七个以反式二（二苯基膦吡啶）－三羰基铁为三齿配体的过渡金属双核配合物，将Ｊｏｒｇｅｎｓｅｎ建议的处理电荷转移光谱的方法推广处理ＭＭＣＴ跃迁，通过光学电负性的计算取得金属－金属成键的证据。由Ｒａｍａｎ光谱羰基伸缩振动频率的蓝移进一步支持这类化合物中存在金属－金属成键相互作用的推断。     

Theoretical study on homoleptic mononuclear and binuclear ruthenium carbonyls Ru(CO)n (n= 3–5) and Ru2(CO)n (n = 8, 9)

Homoleptic mononuclear and binuclear ruthenium carbonyls Ru(CO) _n (n = 3–5) and Ru₂(CO) _n (n = 8,9) have been investigated using density functional theory. Sixteen isomers are obtained. For Ru(CO)₅, the lowest-energy structure is the singlet D _3h trigonal bipyramid. Similar to Os(CO)₅, the distorted square pyramid isomer with C _2v symmetry lies ∼7 kJ·mol⁻¹ higher in energy. For the unsaturated mononuclear ruthenium carbonyls Ru(CO)₄ and Ru(CO)₃, a singlet structure with C _2v symmetry and a C _s bent T-shaped structure are the lowest-energy structures, respectively. The global minimum for the Ru₂(CO)₉ is a singly bridged (CO)₄Ru(μ-CO)Ru(CO)₄ structure. A triply bridged Ru₂(CO)₆(μ-CO)₃ structure analogous to the known Fe₂(CO)₉ structure is predicted to lie very close in energy to the global minimum. For Ru₂(CO)₈, the doubly bridged C ₂ structure is predicted to be the global minimum. For the lowest-energy structures of M₂(CO) _n (M = Fe, Ru, Os, n = 9,8), it is found that both iron and ruthenium are favored to form structures containing more bridging carbonyl groups, while osmium prefers to have structures with less bridging carbonyl groups. The study of dissociation energy shows that the dissociation of Ru₂(CO)₉ into the mononuclear fragments Ru(CO)₅ + Ru(CO)₄ is a less energetically demanding process than the dissociation of one carbonyl group from Ru₂(CO)₉ to give Ru₂(CO)₈.     

发光的二维Cu(Ⅰ)分子箱[CuCl(DBBD)2]n

Hydrothermal treatment of CuCl and atropisomeric ligand racemic-diethyl (R,S)-4,4′-biquinoline-6,6′-diethyl-3,3′-dicarboxylate (DBBD) (1) in the presence of H₂O and C₂H₅OH over 4 days at 104～109 ℃ yielded colorless block crystals [CuCl(DBBD)₂]_n (2). The compound exhibits strong red fluorescent emission with a wavelength of 650 nm. The crystal of [CuCl(DBBD)₂]_n belongs to monoclinic system with space group C2/c, and a=1.656 58(17) nm, b=2.025 0(2) nm, c=1.548 73(16) nm, β=107.879(2)°, V=4.944 4(9) nm³, D_c=1.417 g·cm^-3, Z=8. CCDC: 292932.     

含硅铁键环状化合物[Me2Si-η5-C5H4Fe(CO)(PPh3)][Me2Si-η5-C5H4Fe- (CO)2－n(PPh3)n] (n＝0或1)的合成与结构

鉴于含硅-过渡金属键化合物作为催化剂具有重要的应用价值, 在我们最近发现的化合物(η⁵,η⁵-C₅H₄Me₂SiSi-Me₂C₅H₄)Fe₂(CO)₄ (1)的硅硅键和铁铁键复分解重排反应可以有效地合成含有两个硅铁键的环状化合物[Me₂Si-η⁵-C₅H₄- Fe(CO)₂]₂ (2)的基础上, 对该硅铁键环状化合物的三苯基膦取代衍生物[Me₂Si-η⁵-C₅H₄-Fe(CO)(PPh₃)][Me₂Si-η⁵-C₅H₄Fe(CO)_2－n(PPh₃)_n] (3: n＝0, 5: n＝1)的合成方法进行了研究. 发现化合物1在三苯基膦存在下的复分解重排反应是合成单三苯基膦取代产物3的最好方法; 而双三苯基膦取代化合物5则可通过光照条件下2与三苯基膦发生羰基取代反应而得到, 产物中含有的顺反异构体可利用制备薄层色谱法分离. 利用X射线衍射法测定了化合物3的分子结构, 考察了三苯基膦配体的存在对分子结构的影响以及三苯基膦与铁形成的配位键的稳定性.