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Is There any Hexazirconium Cluster in the Compounds [HP(t-Bu)_2Ph_3]_3[Zr_6Cl_(18)H_5] and Zr_6Cl_(14)(PPr_3)_4H_4?

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Chinese Chemical Letters 1997年第9期8卷 829-830页

作者： Wen LI ChunHua HU Pei Ju ZHENG(Research center of analysis and measurement, fudan university, shanghai 200433) fudan UNIV RES CTR ANAL & MEASUREMENTSHANGHAI 200433PEOPLES R CHINA

The [Zr6(μ2-Cl)12Cl6H4]3- ion with C4v Symmetry in the title compounds has been calculated by DV-Xα program. The calculated results show that ther is almost no available covalence bonding between zirconium atoms and significant Zr 4d AO compositions in the MOs. but there are much stronger Zr-Cl(bridging) bonding. All analysis results suggest that these compounds would be the cluster with Zr6Cl12 cage linked by Zr-Cl bridging bonding plus six Cl teminal ligands rather than the hexazirconium cluster in view of the chemical bonding.

关键词： and Zr6Cl PPr3 Is There any Hexazirconium Cluster in the Compounds t-Bu H5 Zr6Cl HP

An investigation of chemically deposited Ni-P alloys by EXAFS and XRD

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Chinese Journal of Chemistry 1990年第3期8卷 239-245页

作者： MA,Li-Dun LU,Gang SHEN,Xiao-Liang center for analysis and measurement,fudan university,shanghai 200433 center for analysis and measurement Fudan University Shanghai 200433

Five samples of chemically desposited Ni-P amorphous alloys were prepared and inves- *** these amorphous alloys there are Ni-P atom groups in which phosphorus and nickel are connected with strong *** atoms and Ni-P groups are deposited in a random manner on the surface of matrix and a quasilayer structure is *** spacing between two layers in alloys resembles that in(111)plane in the nickel *** there is a peak at the same position of 2θ=44.4° as that of the(111)reflection of crystalline nickel in the X-ray powder diffraction pat- tern of ***,the dimension of Ni-P groups is different from that of a nickel atom and the atomic arrangement in the layer is in *** result in the space change and there is a distribution of spacing around the *** a consequence of distribution of spacings,the peak at 2θ=44.4° is broadened and enhanced as the amount of P increases.

关键词： EXAFS An investigation of chemically deposited Ni-P alloys by EXAFS and XRD Ni

Electronic Structure Calculation for Co_6(μ_6-C)(μ_3-S)_2(CO)_(12) Cluster

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Chinese Chemical Letters 1997年第4期8卷 351-352页

作者： Wen LI Ye LIU Yuan Qi YIN( Lanzhou Institute of Chemical Physics, Academia Sinica)(Research center of analysis and measurement, fudan university, shanghai 200433) ACAD SINICA LANZHOU INST CHEM PHYSLANZHOUPEOPLES R CHINA fudan UNIV RES CTR ANAL & MEASUREMENTSHANGHAI 200433PEOPLES R CHINA

The electronic Structure ofCo6(μ_6-C)(μ_3-S)_2(CO)_(12) molecule has been calculated by DV-Xα method. The results show that the reaction mechanism of CS_2 and Co2(CO)8 in synthsis seems only to undergo the additive and decarbonyl processes. The other result worthy of being mentioned is the calculated atonmic charges that are Co0.3+,S1.29+,μ6-Cl. 16-,C0.06- and O0.21-.S atom has not only the positive charge but also four times as much as that of Co atom. This is not in accordance with the electronegativihes of 1.7 and 2.5 respectively for Co and S atom

关键词： Co CO Cluster

Synthesis of Nanometer-sized Mesoporous Oxide Spheres

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Chemical Research in Chinese Universities 2001年第2期17卷 143-147页

作者： LUO Qian, LI Li, XUE Zhi-yuan and ZHAO Dong-yuan (Department of Chemistry analysis and measurement center, fudan university, shanghai 200433, P. R. China) fudan Univ Dept Chem Shanghai 200433 Peoples R China fudan Univ Ctr Anal & Measurement Shanghai 200433 Peoples R China

A few hundreds nanometer-sized mesoporous silica and alumina spheres were synthesized in organic solvents. The impacts of ammonia, N, N-dimethylformamide (DMF) and stirring speed were also investigated.

关键词： Nanometer-sized Mesoporous Sphere Silica Alumina

Crystal Structure of {(PPh_3)_2RuB_(10)H_8[(CH_3)_2CHO]_2}

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Chinese Journal of Structural Chemistry 1997年第4期16卷 258-262页

作者： HU Chun-Hua YAO Hai-Jun JIN Ruo-Shui ENG Pei-Ju(Research center of analysis and measurement, fudan university, shanghai 200433)(Department of Chemistry, fudan university, Shanghaui 200433) 复旦大学分析测试中心上海复旦大学化学系上海

The title compound (Ⅰ) has been synthesized by the reaction of [RuCl2(PPh3)3], closo-[B10H10]2- and PhCH(OH)COOH in (CH3)2CHOH solution. The re-action gave two main products Ⅰ and Ⅱ. Crystals of the title compound (Ⅰ) suitable fora single crystal X-ray diffraction analysis were recrystailized from n-pentane/CH2Cl2 so-lution. Its structure was determined by X-ray crystallography analysis. The crystal of{(PPh3)2RuB10 H8 [(CH3)2CHO]2} (Ⅰ) is monoclinic, space group P21/n, Mr =860. 01, with a= 12. 927(2), b= 23. 672(6), c= 14. 090(4) A, β=93. 22(2)°, V=4305 A3, Dc= 1. 327 g/cm3, Z= 4, λ(MoKα) =0. 71073A, μ=4. 6 cm-1, F(000) =1776, R = 0. 059, Rw = 0. 075, S = 2. 62. The cluster structure is based on a closoeleven-vertex {RuB10 } polyhedron skeleton with two replacing isopropoxy and twoPPh3 groups.

关键词： crystal structure metallaborane ruthenaborane

Crystal and molecular structure of guanidinium hexatungsto-bis(p-aminophenylarsonate)tetrah ydrate,[C(NH_2)_3]_4[(p-NH_3C_6H_4As)_2W_6O_(25)].4 H_2O

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Chinese Journal of Chemistry 1990年第1期8卷 37-47页

作者： LIU Ben-Yao Yih-Tong KU (GU Yi-Dong) Department of Chemistry,fudan university,shanghai 200433WANG Xin center of analysis and measurement,Lanzhou university,Lanzhou Department of Chemistry Fudan University Shanghai 200433 center of analysis and measurement Lanzhou University Lanzhou

The crystal structure of a new type arylarsonic polytungstate[C(NH_)_]_4[p-NH_3C_6H_4As)_2- W_6O_(25)]·4H_O was determined by single-crystal X-ray diffraction *** belongs to triclinic,space group P,with cell dimensions a=12.863(3),b=18.912(3),c=21.383(4)α=91.14(2)°,β= 93.65(3)°,γ=92.25(3)°,V=5185.9~3,Z=4,D_c=2.753g/cm^*** intensity data were collected on an Enraf-Nonius CAD4 diffractometer with Mo Kα *** positions of all tungsten and arsenic atoms were determined by direct *** other non-hydrogen atoms were revealed by difference Fourier *** structure was refined by fullmatrix least-squares procedure to a final R value of *** crystal structure contains two similar but nonidentical *** similar anions consist of a ring of six WO_6 octahedra,which are connected with one face-sharing,two corner-sharings and three edge-sharings,and two p-aminophenylarsonic tetrahedra capped above and below the ring. In each WO_6 ring,four tungsten atoms,which are joined with edge-sharing oxygen atoms,are almost coplanar,while the two others,which are joined with face-sharing oxygen atoms,protrude out of the ring towards the same *** two arsenic atoms in each anion are not equivalent in their bonding *** each anion,all non-hydrogen atoms of each organic group are in the same *** molecule contains one anion,four C(NH_2)_3^+ cations and four water *** are many hydrogen bonds between cations and anions throughout the whole *** amino groups can accept protons,so that the charge of the resulting anion decreases and[(RAs)_2W_6O_(25)]^(4-)type complexes are formed.

关键词： p-NH3C6H4As Crystal and molecular structure of guanidinium hexatungsto-bis NH2 H2O p-aminophenylarsonate)tetrah ydrate

Synthesis and Crystal Structure of{(PPh_3)_2CIRuCIRu(PPh_3) B_(10)H_8[OCH(CH_3)_2)]_2}

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Chinese Journal of Structural Chemistry 1998年第1期17卷 13-17页

作者： YAO Hat-Jun LI Wen HU Chun-Hua DOU Jian-MinJIN Ruo-Shut HUANG Zu-En ZHENG Pei-Ju(Department of Chemimistry, fudan university, shanghai 200433)(Research center of analysis and measurement, fudan Uniersity, shanghai 200433) Department of Chemistry Fudan University Shanghai 200433 China Res. Ctr. of Anal. and measurement Fudan University Shanghai 200433 China

The title compound has been synthesized by the reaction of [RuCl2-(PPh3)3], closo-[B10H10]2- and PhCH(OH)COOH in (CH3)2CHOH solution. Crystalsof the title compound suitable for a single crystal X-ray diffraction analysis were recrystallized from n-pentane/CH2Cl2 solution. The crystal is monoclinic, space group P21,/n,Mr=1294. 19, with a=11. 591 (6), b=23. 993(4), c=24. 900(4) A, β=90. 52(2), V= 6925(4) A3, Dc= 1.241 g/cm3, Z=4, A(MoKa) =0. 71073 A, P=6. 2cm-1, F(000)=2640, R=0. 046, wR2=0. 083, S=1. 09. The cluster is a bimetallicspecies in which the second ruthenium center is bound exopolyhedrally to the compound{(PPh3)2RuB10H8[OCH (CH3)2]2 } via an Ru (1) -C;(1)-Ru (2) bridge and Ru (2) B(6) and Ru(2)-B(7) bonds.

关键词： crystal structure metallaborane ruthenaborane

Ab initio Structure Determination of [Co(NH_3)_5Br]Br_2 Using Conventional X-ray Powder Diffraction

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Chinese Chemical Letters 1997年第7期8卷 647-648页

作者： Hong Xiang WU and Li Dun MA(center for analysis and Measuremnt, fudan university, shanghai, 200433)(Project supported by the National Natural Science Foundation of China(NSFC) NO. 29573098) fudan UNIV CTR ANAL & MEASUREMENTSHANGHAI 200433PEOPLES R CHINA

The crystal structure of [Co(NH3)5Br]Br2 has been determined ab initio from the conventional X-ray powder diffraction data. The approximate structure with all 7 indeyendent non-H atoms was solved by direct methods. The final orthorhombic unit-cell parameters after Rietveld refinement are: a=13.6927, b=10.7071, c=6.9400A, V=1017.47A3, F30=93(0.0075,43), M20=49, Z=4. Space group is Pnma. The structure agreement factors are: Rp=0.066,Rwp=0.090, RF=0.041, RB=0.042.

关键词： Br2 Using Conventional X-ray Powder Diffraction Ab initio Structure Determination of NH3

Synthesis and crystal structure of a new polpouclear complex with a monomer of (3,4,9,10-dibenzo-1, 12-diaza-5, 8-dioxacyclopentadecane)-copper(Ⅱ) (μ-Cl)_2 zinc(Ⅱ) chloride

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Chinese Journal of Chemistry 1992年第3期10卷 232-236页

作者： GOU, Shao-Hua XU, Zheng YOU, Xiao-Zeng ZHENG, Pei-Ju DONG, Jun Coordination Chemistry Institute, Nanjing university, Nanjing 210008 center of analysis and measurement, fudan university, shanghai 200433 Coordination Chemistry Institute Nanjing University Nanjing 210008 center of analysis and measurement Fudan University Shanghai 200433

A polynuclear complex containing a monomer of Cu(Ⅱ)-Zn(Ⅱ) heterobinuclear unit was synthesized and characterized by IR spectra and magnetic moment. The crystal and molecular structure of the complex, CuZnC_(19)H_(24)Cl_4N_2O_2, was determined by X-ray diffraction, it crystallized in monoclinic, P2_1 / m, a = 8.812 (2), b = 15.972(3), c = 8.831(1) A, β = 114.33(1)°, V = 1132.4A^3, Z=2, D_c= 1.710 g / cm^3, λ(Mo K_α) = 0.71073A, μ = 25.227 cm^(-1), R = 0.051. R_w = 0.063 for 1130 ob- served reflections with I> 3σ(I) . The coordinated octahedra of Cu(Ⅱ) and tetrahedra of Zn(Ⅱ) via bridging Cl atoms form a single chain polynuclear complex. The Cu, Zn and bridging Cl atoms are located on the crystallographic symmetry plane m which is perpendicular to 2N and 2O donor plane.

关键词： Synthesis and crystal structure of a new polpouclear complex with a monomer of chloride copper diaza-5 dibenzo-1 dioxacyclopentadecane zinc Cl