Crystal Structure of Praseodymium Complex with L－proline，Pr_2（L－Pro）_6（H_2O）_4·6ClO_4

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Crystal Structure, Energy Band and Optical Properties of Phosphate In（PO3）3

1 INTRODUCTION stand the chemical bonding properties and electronic origins of optical transition for solid In(PO3)3, the During the past decades, many indium phosphates crystal energy band and optical response functions have been reported and researched on their conduc- are also calculated. tivity anisotropy, band structure and optical proper- ties[1, . However, to our current knowledge, the com- 2] 2 EXPERIMENTALAND pounds containing alkaline-earth metals are rarely COMPUTATIO…     

一维链状镨配位聚合物[Pr(C5H4NCOO)3(H2O)2]n的合成及晶体结构

合成了一维配位镨聚合物[Pr(C5H4NCOO)3(H2O)2]n,表征了其晶体结构.结果表明,该配合物属单斜晶系,P21/c空间群;晶胞参数:a=0.970 77(12)nm,b=1.985 2(2)nm,c=1.165 82(14)nm,β=112.023(10)°,V=2.082 8(4)nm3,Z=2;每个镨离子同6个异烟酸配体的氧原子和2个配位水的氧原子配位,形成畸变的反四方棱柱体配位构型.配体异烟酸将相邻的2个镨离子相连,形成一维链状结构.     

Synthesis,Crystal Structure,Vibrational Spectroscopy,and Thermal Behavior of Y[B_2O_3（OH）]_3

The hydroxy yttrium hexaborate,Y[B2O3(OH)]3,has been synthesized under mild hydrothermal conditions at 458 K.The crystal structure was solved and refined from single-crystal X-ray diffraction.It adopts a trigonal space group R3c(No.161) with a = 8.3942(4),c = 20.6484(12) ,V = 1260.03(12) 3,YB6H3O12,Mr = 348.79,Z = 6,Dc = 2.758 g/cm3,F(000) = 1008,μ = 7.015 mm-1,R = 0.0321 and wR = 0.0772.Its crystal structure is made up of six-membered rings,alternating three-connected [BO3(OH)] tetrahedra and planar [BO3] trigonal groups,which are interconnected with each other by sharing their common oxygen corners to form a three-dimensional framework structure with six-membered ring channels that are occupied by the yttrium atoms and run along the c axis.FT-IR,Raman,and TG-DTA results are also presented.     

Synthesis and Crystal Structure of a Novel 1D Coordination Polymer:[Pr(BYBA)_3(H_2O)_2]·[Pr(BYBA)_3(H_2O)]

The novel coordination polymer [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)] (BYBAH=2-benzoylbenzoic acid) was yielded by hydrothermal synthesis,determined by single-crystal X-ray diffraction,and characterized by FT-IR and UV-Vis spectra. The crystal crystallizes in the triclinic system,space group P1 with a=9.112(3),b=14.644(5),c=27.076(11),α=84.223(3),β= 87.816(4),γ=88.902(4)o,V=3592(2)3,C84H60O21Pr2,Mr=1687.14,Z=2,F(000)=1700,Dc= 1.560 g/cm3,μ=1.419 mm-1,the final R=0.0485 and wR=0.1258 for 13035 observed reflections with I > 2σ(I). The compound contains two different building units,[Pr2(BYBA)6(H2O)4] and [Pr2(BYBA)6(H2O)2]. It is noticeable that [Pr2(BYBA)6(H2O)4] is an isolated binuclear building block,in which the Pr3+ ion centers are both located in an eight-coordinated environment. However,in [Pr2(BYBA)6(H2O)2] the Pr3+ ion centers are located in a nine-coordinated environment and connected by BYBA ligands to form 1D chains.     

Synthesis and Structure of Tris (methylcyclopentadienyl)Praseodymium

1INTRODUCTIONThestructuralvariationsofbase-freerareearthcomplexes,R3Ln(R=cy-clopentadienylorsubstitutedcyclopentadienyl),areoftenstronglyinf1uencedbythenatureofsubstituentsonthecyclopentadienylringandtheradiusofcentralmet-alt1-6i.Forthesamemetalcompounds,theirstructuresdisplaysubstantialvariationswhenthesizeandpropertiesofthesubstituentoncyclopentadienylringarechanged.[4all6iInordertogainabet1erunderstandingofthediversevarietyofthestructuresofsubstitutedcyclopentadienyllanthanidecomplexe…     

Synthesis and Crystal structure of [（Praseodymium）2（3,5—Binitro benzoyloxy）6（Dimethyl Sulfoxide）4]Complex

1 INTRODUCTION The polynuclear lanthanide complexes are specially interested and widely applied in the researches on light, electricity and magnetism[1～4], and the studies of the synthesis of polynuclear lanthanide complexes and its applications tend to be growing rapidly nowadays. Herein a report on the synthesis process and crystal structure of the title complex is presented. The crystal structure showed it is a non-electrolyte complex with one- dimensional chain. OCCOOPrOOCPr…     

Synthesis and Crystal Structure of a Novel Organolanthanide Schiff Base Complex[(η~5-C_5H_5)Pr(acac)_2(μ_3-OH)]_2·4THF

1 INTRODUCTION It is well known that lanthanide metals are quite oxophilic and the oxygen-stabilized organolanthanide complexes are tractable for exploring their physical and chemical properties. Organolanthanide complexes involving -diketonato chelate ligands have been largely prepared and characterized[1~5]. The Schiff base complexes are some of the most important stereochemical models in transition metal coordination chemistry; however, the organolanthanide Schiff base complexes are …     

ASb2(SO4)2(PO4) (A = H3O+, K,Rb): Layered Structure Containing Ordered Sulfate and Phosphate Anions

Three compounds ASb₂(SO₄)₂(PO₄) (A = H₃O⁺, K, Rb) were obtained from the reactions of Sb₂O₃, A₂CO₃ (A = Li, Rb) or K₂SO₄ and NH₄H₂PO₄ in H₂SO₄ (98 %) at 220–250 °C. Their structures were determined by single‐crystal X‐ray diffraction. All compounds crystallize in the triclinic space group P$\bar{1}$ (no.2) and are isostructural. The crystal structures consist of two‐dimensional ²_∞[Sb₂(SO₄)₂(PO₄)]^– anionic layers and alkali cations, which are located between anionic layers. The anionic layers are composed of [SbO₄] ψ‐trigonal bipyramids, [SbO₅] ψ octahedra, [SO₄] tetrahedra, and [PO₄] tetrahedra. All compounds are characterized by solid state UV/Vis/NIR diffuse reflectance spectra, FT‐IR spectroscopy, and Raman spectroscopy.     

Crystal Structure and Thermal Property of a Binuclear Manganese(II) Sulfate Complex with Carbohydrazide

The binuclear manganese(II) complex of formula [Mn₂(CHZ)₂(H₂O)₂(SO₄)₂] (CHZ = carbohydrazide) (1) has synthesized in aqueous solution and characterized by elemental analysis, IR, and single crystal X-ray diffraction. The compound 1 crystallizes in monoclinic system, space group P2(1)/n, a = 7.083(1) Å, b = 7.985(1) Å, c = 14.045(2) Å, β = 90.46(1)^°, V = 794.42(16) ų, Z = 2, R = 0.0308 with 1481 reflections. In the title complex, two Mn(II) cations are bonded via the bridging oxygen atoms into a centrosymmetric dimeric unit. The Mn(II) dimers are further extended into layers by means of the bridging sulfate groups. Each Mn atom in the complex is in bivalent state with a distorted pentagonal bipyramid configuration and has a N₂O₅ donor set which consists of two nitrogen atoms and five oxygen atoms provided by the ligands of two CHZ molecules, one water molecule, and two sulfate ions. The CHZ tridentate ligands are coordinated with adjacent Mn(II) cation via two terminal N atoms and the carbonyl O atom and sulfate anions act as bidentate bridge ligand. Four kinds of Mn(II) CHZ complex structures are compared. The thermal property of title complex was studied by using DSC and TG-DTG techniques. The results exhibit the title complex is highly stable.     

Hydrothermal Synthesis, Crystal Structure and Thermal Analysis of a Dinuclear Complex Cd2（3,5-Dinitrobenzoate）4（pyridine）4

A dinuclear complex Cd2(dnba)4(pyridine)4 (dnba = 3,5-dinitrobenzoate) has been synthesized by hydrothermal method and characterized by X-ray single-crystal diffraction, elemen- tal analysis, FT-IR spectroscopy, DSC and TG-DTG techniques. The complex with empirical formula C48H32Cd2N12O24 (Mr = 692.83) crystallizes in monoclinic, space group P21/n with a = 12.0344(14), b = 10.5752(13), c = 21.578(3) (A), β = 104.150(2)o, V = 2662.8(6) (A)3, Z = 2, Dc = 1.728 g/cm3, μ(MoKα) = 0.897 mm-1, F(000) = 1384, S = 1.016 and (Δ/σ)max = 0.001. R = 0.0638 and wR = 0.0737 for all data; the final R = 0.0337 and wR = 0.0644. In this complex, four carboxylates are bidentate- or chelate-coordinated with the Cd(Ⅱ) centers to give the dinuclear structure. The other coordination positions of Cd(Ⅱ) are occupied by the lone pair electrons from N of four pyridines. Thermal analyses DSC and TG-DTG have been used to determine the thermal decomposition mechanism of the title complex.     

LaAl3(BO3)4的合成及其晶体结构的研究

在研究LnAl3(BO3)(Ln=稀土元素，Y）的合成及发光特性过程中，发现镧铝硼酸盐LaAl3(BO3)4具有一种新的晶体结构。本文用助熔剂法合成了LnAl3(BO3)4(Ln=Gd,La)单晶样品，LaAl3(BO3)4为薄板状，而GdAl3(BO3)4为六方的棒状，用TREOR90程序对LaAl3(BO3)4粉末样品的X射线衍射数据进行了指标化，结果为：LaAl3(BO3)4属正交晶系，晶胞参数为a=0.93586(4)nm,b=0.79904(3)nm,c=0.40626(6)nm,V=0.34595nm^3，在1000℃空气环境下，用硝酸盐热分解法合成了单相LnAl3(BO3)4:E3 （Ln=Gd,La)荧光粉并研究了其发光特性，结果表明：LnAl3(BO3)4:Eu^3 (Ln=Gd,La)是非常有前途的等离子显示器用荧光粉。     

Hydrothermal Synthesis, Crystal Structure and Luminescent Properties of an Organically Templated 2-D Uranyl Sulfate

An organically templated 2-D uranyl sulfate, {（C2H8N）[（UO2）Cl（SO4）（H2O）] }n 1, has been hydrothermally synthesized. The crystal and molecular structures have been determined by X-ray crystallography method and spectral techniques. 1 belongs to monoclinic, space group P21/c with a = 8.3545（17）, b = 10.550（2）, c = 12.370（3）A, β = 102.64（3）°, V = 1063.9（4）A3, Mr = 464.64, De= 2.901 g/cm^3, F（000） = 836,μ = 15.710 mm^-1, Z= 4, the final R = 0.0286 and wR = 0.0685 for 10164 observed reflections with Ⅰ 〉 2σ（Ⅰ）. 1 presents a two-dimensional layer-like structure constructed from infinite anionic [（UO2）Cl（H2O）（SO4）]^- layers with [C2H8N]^＋ cations balancing the charge and a number of intermoleeular hydrogen bonds （C-H…O and O-H…Cl） existing in the solid state. The fluorescence properties of 1 have also been discussed.     

Synthesis,Crystal Structure and Optical Properties of KPr（MoO4）2 with the Scheelite-type Structure

Solid-state reaction of praseodymium （III） oxide,K2CO3 and MoO3 at high temperature leads to a potassium lanthanide double molybdate,namely,KPr（MoO4）2. The structural and optical properties of the title compound have been investigated by means of single-crystal X-ray diffraction and spectroscopic measurements at room temperature. KPr（MoO4）2 crystallizes in tetragonal,space group I41/a with a = 5.401（3）,c = 12.044（10）,Z = 2 and R （I 〉 2σ（I）） = 0.0416. It features the famous scheelite-type structure （CaWO4）,which can be thought as the substitution of two Ca^2＋ ions in CaWO4 by a couple of K^＋ and Pr^3＋ ions in a statistical manner,and W^6＋ by Mo^6＋ cations.     

The effect of coordinated water on the connectivity of uranium(IV) sulfate x‐hydrate: [U(SO4)2(H2O)5]·H2O and [U(SO4)2(H2O)6]·2H2O,and a comparison with other known structures

Two new solid‐state uranium(IV) sulfate x‐hydrate complexes (where x is the total number of coordinated plus solvent waters), namely catena‐poly[[pentaaquauranium(IV)]‐di‐μ‐sulfato‐κ⁴O:O′] monohydrate], {[U(SO₄)₂(H₂O)₅]·H₂O}_n, and hexaaquabis(sulfato‐κ²O,O′)uranium(IV) dihydrate, [U(SO₄)₂(H₂O)₆]·2H₂O, have been synthesized, structurally characterized by single‐crystal X‐ray diffraction and analyzed by vibrational (IR and Raman) spectroscopy. By comparing these structures with those of four other known uranium(IV) sulfate x‐hydrates, the effect of additional coordinated water molecules on their structures has been elucidated. As the number of coordinated water molecules increases, the sulfate bonds are displaced, thus changing the binding mode of the sulfate ligands to the uranium centre. As a result, uranium(IV) sulfate x‐hydrate changes from being fully crosslinked in three dimensions in the anhydrous compound, through sheet and chain linking in the tetra‐ and hexahydrates, to fully unlinked molecules in the octa‐ and nonahydrates. It can be concluded that coordinated waters play an important role in determining the structure and connectivity of U^IV sulfate complexes.     

Synthesis,Crystal Structure and Thermal Stability of a One-dimensional Chain Cobalt Coordination Polymer [Co(4,4'-bipy)(2,4,6-TMBA)_2(CH_3CH_2OH)_2]_n

A one-dimensional chain cobalt(Ⅱ) coordination polymer with 2,4,6-trimethylbenzoic acid, 4,4'-bipyridine and cobalt perchlorate anhydrous has been synthesized and characterized in the mixture solvent of water and alcohol. Crystal data for this complex: monoclinic, space group C2/c, a = 2.3805(8), b = 1.1464(4), c = 1.5807(5) nm, γ = 128.435(4)°, V= 3.3791(18) nm3,Dc = 1.246 g/cm3, Z = 4, F(000) = 1340, final GooF = 1.009, R = 0.0504 and wR = 0.1287.Structural analysis shows that the cobalt ion is coordinated with two nitrogen atoms of one 4,4'-bipyridine molecule and four oxygen atoms from two 2,4,6-trimethylbenzoic acid molecules and two alcohol molecules, giving a distorted octahedral coordination geometry. The result of TG analysis indicates that the title complex is stable till 200 ℃.     

Synthesis,Crystal Structure and Band Structure of Tb3Co4Sn（13）

A new intermetallic compound,Tb3Co4Sn13,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.Tb3Co4Sn13 crystallizes in cubic,space group Pm3n(No.223) with a = 9.5072(2) ,V = 859.33(3) 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F(000) = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I > 2σ(I).The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 type.It is isostructural with RE3Co4Sn13(RE = La,Ce),featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal prisms.The [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] framework.The other Sn and Tb atoms are located in the spacers of the 3D framework.Band structure calculations indicate that Tb3Co4Sn13 is metallic.     

Li3AlB2O6： Synthesis, Crystal Structure, and Its Luminescence Property Compared with LiSrBO3

The synthesis and crystal structure of Li3AlB2O6 with different cell parameters are reported and these cells are transformed each other from the confirmation of crystallographic structural analyses. The absorption spectrum, luminescence and lifetimes of the Li3AlB2O6 and LiSrBO3 solid compounds are measured and the comparisons are made between them. It is shown that the absorption edges are at about 400 nm (or band gap 3.1 eV) and there is one of absorption peaks at about 350 nm for the Li3AlB2O6 and LiSrBO3. The emission band (530 nm) makes a red shift and fluorescence decay time (24.39 ns) of the Li3AlB2O6 becomes smaller compared with the emission band (480 nm) and lifetime (93.16 ns) of the LiSrBO3 at the visible region. The transition energies and oscillator strengths of the clusters (Li3AlB2O6)2 and (LiSrBO3)2 lying at low excited states are calculated by the time-dependent Hartree-Fock method. The obtained results are used to model the photophysical properties and discuss the origin of spectral bands of the Li3AlB2O6 and LiSrBO3.     

Synthesis and Crystal Structure of Zinc Complex [Zn（bipy）3][Zn（SCN）4]

1 INTRODUCTION The design and synthesis of metal-organic frame-work structure have been studied widely during thepast decade not only because of their intriguing ar-chitectures but also their unexpected properties forpotential practical applications in a wide number offields, such as asymmetric catalysis, magnetism, pho-toluminescence and so on[1～3]. These novel struc-tures can be rapidly and efficiently synthesized fromsimple subunits, where the metal ions, bi- or multi-dentate organic l…     

配合物形成的三维超分子体系—[Ni(C_6H_4O_2N)_2(H_2O)_4]的水热法合成、晶体结构及热分析

采用水热法用Ni(NO3)26H2O和异烟酸制备出了一种新的由配合物形成的三维超分子体系—[Ni(C6H4O2N)2(H2O)4],并通过X射线衍射对其晶体结构进行了测定。 该晶体属三斜晶系,空间群为Pī, 所得晶胞参数为: a = 6.9228(4), b = 9.6664(19),c = 6.322(1) , a = 96.86(3), b = 113.33(3), g = 110.35(3)°, V = 347.6(1) 3, Z = 1, Mr = 374.98, Dc = 1.791 g/cm3, F(000) = 194, m = 1.443 mm-1。用1362个可观察的 (I > 2s(I))衍射点,修正123个结构参数, 最终偏离因子R = 0.0444,wR = 0.1271。在组成该化合物的基本结构单元[Ni(C6H4O2N)2(H2O)4]中,Ni处于1个稍微拉长的八面体的中心; 各个结构单元之间通过氢键OH…O相互连接,形成了无限伸展的具有层状结构的三维超分子体系。 另外,从差热及热重曲线可以看出,该化合物加热到154 ℃时开始分解, 首先失去4个H2O,再失去2个异烟酸根,最后残余物为NiO。