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991.
Preparation and Crystal Structure of Rb2Ni3Se4 The compound Rb2Ni3Se4 was synthesized by heating a mixture of rubidium carbonate, nickel and selenium at 850°C in an atmosphere of hydrogen. The compound has a golden lustre and crystallizes with the K2Pd3S4-type structure; a = 10.555(3) Å, b = 27.588(6) Å, c = 6.031(6) Å, Z = 8, Fddd (No. 70). The structure can be described as a stacking of layers of the composition Rb2Ni3Se4 with a stacking sequence abcd. The electrostatic part of lattice energy (MAPLE) will be discussed for compounds of the compositions A2M3X4 (A K, Rb, Cs; M Ni, Pd, Pt and X S, Se). 相似文献
992.
Monir Uddin Antonis G. Hatzidimitriou Maria Lalia-Kantouri Chris Tsiamis 《Structural chemistry》1997,8(2):131-139
The infrared and electronic excitation spectra of a series of new nickel(II) chelates containing an-diimine (or nitrogenous base, enR) and the anion of a-dione (1,3-ketoenol or 1,3-ketoester,H) were obtained in the solid state and in solution. The composition and the overall structure of the new chelates in the solid state depends on ligand concentration, the substituents within the-dionato moiety and the counterion present. The IR and electronic excitation spectra of [Ni(enR)2
]NO3 and [Ni(enR)(O2NO)] indicate, in conjunction with other physicochemical measurements, bidentate coordination of the ligands, while the spectral shifts reveal replacement of the (O,O)nitrato group by basic solvents. The existence of the nickel(II) in an octahedral environment is confirmed by an X-ray structure analysis of [Ni(dpamH)2acac]NO3 · CH3OH (monoclinic, space groupP2l/n, a=17.296(1),b=7.462(1),c=21.604(3) å,=95.65(1),Z=4, R=0.0534,Rw=0.0600), where dpamH denotes the 2,2-dipyridylamine. 相似文献
993.
LI Chun-Bao Chen Yi LI Song-Lin ZHANG Wen-Qin CUI Yi JI Xiu-Jie ZHENG Peng-Wu 《结构化学》2002,21(5):470-472
1 INTRODUCTION (9S,13R,14S)-7,8-Didehydro-3,7-dimethoxy-4-hydroxy-17-methylmorphinan-6-one I is an impor- tant natural product that was used to ease pain, decrease blood pressure and diminish inflammation. In order to study the stereochemistry of the reduction of I with potassium boronhydride, the crystal structure of the title compound II was determined by X-ray diffraction method. 2 EXPERIMENTAL 2. 1 Instrument The melting point was measured on a Yanagimoto MP-500 apparatus… 相似文献
994.
S. P. Tunik S. I. Pomogailo G. I. Dzhardimalieva A. D. Pomogailo I. I. Chuev S. M. Aldoshin A. B. Nikol'skii 《Russian Chemical Bulletin》1993,42(5):937-942
Mono- and disubstituted cluster metal-containing monomers were obtained under mild conditions on interaction of Rh6(CO)16 with 4-vinylpyridine (4-ViPy) in the presence of N-trimethylaminoxide. These products were characterized by IR and1H NMR spectroscopy and by elemental and X-ray analyses. Rh6(CO)15(4-ViPy) was found to be an octahedral cluster with eleven terminal and four 3-bridging carbonyl ligands. 4-ViPy is linked with the Rh(3) atom through the N atom and occupies the coordination site of the twelfth CO terminal ligand. The mean value of the Rh-Rh bond length is 2.762 Å. The unsaturated ligand has little or no effect on the geometry of the starting cluster and its double bond retains the ability to undergo addition reactions.For part 28, seeRuss. Chem. Bull., 1993, 453.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 975–979, May, 1993. 相似文献
995.
M. Rapposch E. Kostiner S. F. Wayne H. Nowotny 《Monatshefte für Chemie / Chemical Monthly》1985,116(11):1237-1245
The crystal structure of molybdenum cementite Mo12Fe22C10 (-phase) has been determined by means of a single crystal x-ray diffraction study of crystal fragments. The lattice parameters were found to be:a=10.865 (3),b=7.767 (2),c=6.559 (2) Å and =120.13 (2)°, space group C2/m;Z=1. From the analysis ofPatterson maps and differenceFourier analysis the atomic parameters were derived, yielding a residual ofR=0.059. The crystal structure contains octahedral and triangular prismatic groups which accommodate the carbon atoms in their voids, as is usually found in interstitial compounds. The octahedral building group consists of four Mo- and two Fe-atoms, the triangular prism is built up by four Fe-and two Mo-atoms. The mode of filling of the metal polyhedra is discussed.
Die Kristallstruktur von Molybdän-Zementit, Mo12Fe22C10 (-Phase)
Zusammenfassung Die Kristallstruktur von Molybdän-Zementit, Mo12Fe22C10 (-Phase) wird auf Grund von Einkristall-Beugungsaufnahmen unter Anwendung vonPatterson-and DifferentialFourier-Analysen bestimmt. In der monoklinen Elementarzelle (a=1.870;b=7.67;c=6.563 Å, =120.1°) Raumgruppe C 2/m befindet sich eine Formeleinheit Mo12Fe22C10 (oderZ=2, Mo6Fe11C5). DerR-Wert von 6% für 1200 Reflexe unterstreicht die Richtigkeit der Struktur, die aus oktaedrischen und trigonal prismatischen Gruppen aufgebaut ist. Die Oktaedergruppe besteht aus 4 Mo- und 2-Fe-Atomen, die trigonal prismatische Gruppe aus 4 Fe- und 2 Mo-Atomen. Die Kohlenstoffatome füllen die Lücken dieser Bauelemente, wie es für typische Einlagerungscarbide (Komplexcarbide) erwartet werden kann.相似文献
996.
997.
近年来,取代在5位上的间苯二甲酸(取代基为:-SO3H,-NH2,-OH,-NO2等)衍生物与过渡金属形成的配位聚合物,由于其具有新奇的结构,而且是潜在的功能材料而备受关注[1 ̄4]。Yaghi等人认为,取代基对配位聚合物的结构和性能具有重要的修饰作用[5]。因此我们在研究5-硝基间苯二甲酸、5-羟基间苯二甲酸与过渡金属形成的配位聚合物结构的同时[6,7],选择了5-氨基间苯二甲酸作为酸性配体,氨基不仅能用其氮原子与金属配位,还能形成氢键,能够提供丰富的配位方式。我们曾经报道了{[Co(4,4′-bipy)(hmbdc)(H2O)2](4,4′-bipy)(DMF)}n的合成与结构[8… 相似文献
998.
采用密度泛函理论方法,在TZ2P-STO基组水平下,对金属四重键化合物M2Cl4(PMe3)4(M=Cr,Mo,W)和Mo2X4(PMe3)4(X=F,Cl,Br,I)的几何结构进行优化,分析了电子结构,并运用TDDFT方法对其低占据激发态进行了计算.考虑相对论效应的ZORA方法能够较好地重现M2X4(PMe3)4的几何结构.M2X4(PMe3)4的电子结构分析表明其d电子的组态为σ^2π^4δ^2,前线轨道能级顺序为πlig〈πd/σd〈δd〈δd^*.金属原子和卤素配体的改变虽然使轨道能量发生变化,但没有影响轨道的排布顺序.TDDFT方法对M2Xa(PMe3)4δd→δd^*和π→δd^*跃迁能量的计算较为准确,对πlig→δd^*(LMCT)跃迁能量的计算误差较大.金属原子、卤素配体以及相对论效应对激发能的影响可以根据分子轨道能级的变化给予解释. 相似文献
999.
1000.
Structural and Magnetochemical Studies on KCuGaF6 The crystal structure of KCuGaF6 was determined on the base of X‐ray single crystal data (wR2 = 0.084 for 2476 independent reflections). The compound crystallizes with a = 728.56(4), b = 989.51(6), c = 676.27(3) pm, β = 93.120(5)°, Z = 4 in space group P21/c of the pyrochlore related KCuCrF6 type. The octahedral coordinations [GaF6] and [CuF6] are slightly resp. strongly distorted (mean values Ga‐F: 188.2 pm resp. Cu‐F: 188.2/200.1/227.6 pm). The longest distances Ga‐F and the shortest ones Cu‐F are found within octahedral chains of these two kinds of atoms, running along [100] and [001], resp., and being mutually bridged as well (M‐F‐M in between 114 and 145°). The magnetic mole susceptibilities measured at powders and at a single crystal follow the isotropic Heisenberg model for S = 1/2, if effects of chain disrupture are considered in the form of some paramagnetic portion. No indication of threedimensional magnetic order is observed down to T = 2 K and low magnetic fields H < 100 G. KCuGaF6 (J/k = —71 K for the powder) is distinguished this way from the chain structure compounds KCuAlF6 und Na2CuScF7 (J/k = —76 resp. —59 K) which were also magnetically studied and yield similar antiferromagnetic exchange constants J/k. 相似文献