首页期刊导航|Acta Crystallographica.
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Acta Crystallographica.
Blackwell Publishing, Munksgaard International Publishers Ltd
Acta Crystallographica.

Blackwell Publishing, Munksgaard International Publishers Ltd

0108-2701

Acta Crystallographica./Journal Acta Crystallographica.
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    An introduction to the special issue on interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems

    Albinati,A.Falvello,L.R.
    1页
    查看更多>>摘要：The crystal structures and molecular dimensions established by diffraction analysis have given an indisputably positive impulse to research efforts in many areas of chemistry, biochemistry, physics and materials science. In synthetic chemistry, the crystallographic result is often the most definitive means of establishing the nature of a new product. Indeed, the crystal structure is often taken as necessary proof that a compound exists; moreover, the importance of recognizing and characterizing polymorphic phases has made crystallographic analysis an indispensable tool in the pharmaceutical industry.
      原文链接:
    • NSTL
    • Wiley

    Building a two-dimensional network from mixed-valence copper units held together by acetone bridges

    Hietsoi,O.Filatov,A.S.Petrukhina,M.A.
    5页
    查看更多>>摘要：The mixed-valence supramolecular product di-μ2-acetone-di- μ3-trifluoroacetato-deca-μ2-trifluoroacetato- octacopper(I)dicopper(II), [Cu10(C2F3O 2)12(C3H6O)2] or {[CuI 4(O2CCF3)4] 2-{μ2-OC(CH3)2} 2-[CuII 2(O2CCF3) 4]}, was prepared by co-deposition of two building units, namely a bis-acetone adduct of [CuII 2(O2CCF 3)4] and a very electrophilic tetranuclear [Cu I 4(O2CCF3)4] complex. The asymmetric unit contains one molecule of the compound with a total of ten independent Cu atoms. Acetone molecules serve as bridges between the [Cu II 2(O2CCF3)4] and [CuI 4(O2CCF3)4] units. Additionally, the tetracopper(I) trifluoroacetate units are involved in intermolecular Cu...O interactions, forming a layered two-dimensional network in the extended structure.
      原文链接:
    • NSTL
    • Wiley

    RuII-hydride-trop complexes: X-ray single-crystal determination and quantum-chemical calculations

    Rodriguez-Lugo,R.Santiso-Quinones,G.Sacchetti,V.Grützmacher,H....
    6页
    查看更多>>摘要：As part of our search for catalytically active RuII-hydride complexes, we have synthesized and crystallographically characterized three different ruthenium species, namely dihydrido[(SR)-(10,11-η)-N-(pyridin-2- ylmethyl-κN)-5H-dibenzo[a,d]cyclohepten-5-amine](triphenylphosphane- κP)ruthenium(II) tetrahydrofuran monosolvate, [RuH2(C 21H18N2)(C18H15P)] ·C4H8O or (SR)-[RuII(H)2{N-(pyridin-2- ylmethyl)tropNH}(PPh3)]·THF, (1), chlorido{(1SR,2RS)-N,N′-bis[(10, 11-η)-5H-dibenzo[a,d]cyclohepten-5-amine]ethane-1,2-diamine- κ2 N,N′}hydridoruthenium(II) dimethoxyethane hemisolvate, [RuClH(C32H28N2)]·0.5C 4H10O2 or (1SR,2RS)-[RuII(H)(Cl) {tropNH(CH2)2HNtrop}]·DME, (2), and chlorido{(1SR,2RS)-N,N′-bis[(10,11-η)-5H-dibenzo[a,d] cyclohepten-5-amine]propane-1,3-diamine-κ2 N,N′} hydridoruthenium(II), [RuClH(C33H30N2)] or (1SR,2RS)-[RuII(H)(Cl){tropNH(CH2)3HNtrop}], (3), where trop is 5H-dibenzo[a,d]cycloheptene. In all three complexes, the RuII center resides in an octahedral coordination environment. For (1)-(3), the hydride atoms were located in a difference Fourier map and were refined freely. In solution, the 1H NMR spectra of all species show the presence of the hydride resonance. Comparison with quantum-chemical calculations reveals that the crystallographic data sets are plausible. In every case, the prediction is in very good agreement with the observed X-ray data. Not only the observed geometry is predicted well but also the Ru - H(hydride) bond lengths are reproduced remarkably well. Complexes (1) and (2) crystallized in the triclinic P1? space group, while (3) crystallized in the tetragonal space group I41/a. For (3), there is disorder of the axial ligands producing two isomers (in a 98.7:1.3 ratio). Details of the synthesis, characterization, X-ray analysis, and theoretical calculations for complexes (1)-(3) are presented.
      原文链接:
    • NSTL
    • Wiley

    Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)tetrakis(μ4-1, 1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraolato)copper(II)octatin(II): A prospective precursor for Cu-doped SnO2 films

    Lieberman,C.M.Filatov,A.S.Vreshch,V.D.Dikarev,E.V....
    4页
    查看更多>>摘要：The crystal structure of a tin-rich heterometallic supramolecular product, [CuSn8(C5HF6O2)2(C 5H2F6O4)4] or [Sn 4(hfpt)2-Cu(hfac)2-Sn4(hfpt) 2], (I), is reported (hfpt is the tetraanion of 1,1,1,5,5,5- hexafluoropentane-2,2,4,4-tetraol and hfac is the anion of 1,1,1,5,5,5- hexafluoropentane-2,4-dione). Reaction between tin(II) tetraolate, [Sn 4(hfpt)2], and copper(II) β-diketonate, [Cu(hfac)2], was utilized for the preparation of (I). The asymmetric unit consists of the whole [Sn4(hfpt)2] unit and half of a [Cu(hfac)2] unit, with the Cu atom lying on an inversion center. Intermolecular Cu...O interactions from the axial positions of copper in [Cu(hfac)2] and O atoms of the hfpt ligand in [Sn4(hfpt) 2] mediate the formation of a sandwich-type structure for (I). Additional intermolecular Sn...O interactions between neighbouring [Sn 4(hfpt)2] units complete a two-dimensional network.
      原文链接:
    • NSTL
    • Int Union Crystallography

    Powder diffraction: What's in a name?

    VonDreele,R.B.
    2页
    查看更多>>摘要：The development of powder diffraction is briefly described; the extent of this development from studies of metals to protein crystal structures shows that powder diffraction is at the cutting edge of crystallography. A new name 'polycrystallography' is proposed for these endeavours.
      原文链接:
    • NSTL
    • Wiley

    NMR diffusion: An update

    Pregosin,P.S.
    4页
    查看更多>>摘要：NMR diffusion methods continue to attract increasing attention from practising chemists. This short article summarizes some of the more recent developments and highlights the areas in which these methods are finding application, specifically: estimating molecular volumes; investigating the degree of aggregation (especially in salts); studying host-guest interactions; recognizing hydrogen bonds; and directly proving the presence and extent of ion pairing.
      原文链接:
    • NSTL
    • Wiley

    Structure, magnetism and colour in simple bis(phosphine)nickel(II) dihalide complexes: An experimental and theoretical investigation

    Schultz,M.Plessow,P.-N.Rominger,F.Weigel,L....
    11页
    查看更多>>摘要：The complex [1,2-bis(di-tert-butylphosphanyl)ethane-κ2 P,P′]diiodidonickel(II), [NiI2(C18H 40P2] or (dtbpe-κ2 P)NiI2, [dtbpe is 1,2-bis(di-tert-butylphosphanyl)ethane], is bright blue-green in the solid state and in solution, but, contrary to the structure predicted for a blue or green nickel(II) bis(phosphine) complex, it is found to be close to square planar in the solid state. The solution structure is deduced to be similar, because the optical spectra measured in solution and in the solid state contain similar absorptions. In solution at room temperature, no 31P{ 1H} NMR resonance is observed, but the very small solid-state magnetic moment at temperatures down to 4 K indicates that the weak paramagnetism of this nickel(II) complex can be ascribed to temperature independent paramagnetism, and that the complex has no unpaired electrons. The red [1,2-bis(di-tert-butylphosphanyl)ethane-κ2 P,P′]dichloridonickel(II), [NiCl2(C18H 40P2] or (dtbpe-κ2 P)NiCl2, is very close to square planar and very weakly paramagnetic in the solid state and in solution, while the maroon [1,2-bis(di-tert-butylphosphanyl)ethane- κ2 P,P′]dibromidonickel(II), [NiBr2(C 18H40P2] or (dtbpe-κ2 P)NiBr2, is isostructural with the diiodide in the solid state, and displays paramagnetism intermediate between that of the dichloride and the diiodide in the solid state and in solution. Density functional calculations demonstrate that distortion from an ideal square plane for these complexes occurs on a flat potential energy surface. The calculations reproduce the observed structures and colours, and explain the trends observed for these and similar complexes. Although theoretical investigation identified magnetic-dipole-allowed excitations that are characteristic for temperature-independent paramagnetism (TIP), theory predicts the molecules to be diamagnetic.
      原文链接:
    • NSTL
    • Int Union Crystallography

    Solid-state photochemistry of molecular photo-switchable species: The role of photocrystallographic techniques

    Hatcher,L.E.Raithby,P.R.
    9页
    查看更多>>摘要：Over the last 30 years, the single-crystal photocrystallographic technique has been developed to determine the three-dimensional crystal and molecular structures of metastable species which have been generated in the crystal photochemically. Transition-metal complexes that have been investigated using this methodology include complexes that contain nitrosyl, dinitrogen, sulfur dioxide and nitrite ligands, all of which form new linkage isomers in the solid state when photoactivated by light of the appropriate wavelength. Both steric and electronic factors determine the level of the conversion from the ground-state structure to the metastable isomeric structure, and both the 'reaction cavity' size and the nature of the intermolecular interactions are shown to be among the key factors that influence the percentage conversion.
      原文链接:
    • NSTL
    • Int Union Crystallography

    On the possibility for Rb- and Eu-cation ordering in type-I clathrates: Synthesis and homogeneity range of the novel compounds Rb8-xEu x-(In,Ge)46(0.6 ≤ x ≤ 1.8)

    Sch?fer,M.C.Bobev,S.
    5页
    查看更多>>摘要：Studies in the Rb-Eu-In-Ge system confirm the existence of the phase Rb8-xEux (In,Ge)46 (0.6 ≤ x ≤ 1.8), crystallizing with the cubic clathrate type-I structure. The In and Ge content can be varied, concomitant with changes in the Rb-Eu ratio. Two of the three framework sites are occupied by statistical mixtures of Ge and In atoms, while the site with the lowest multiplicity is taken by the In atoms only. Based on the three refined formulae [heptarubidium europium nonaindium heptatriacontagermanide, Rb7.39(3)Eu0.61(3)In 8.88(5)Ge37.12(5), and two forms of hexarubidium dieuropium decaindium hexatriacontagermanide, Rb6.30(3)Eu 1.70(3)In9.76(4)Ge36.24(4) and Rb 6.24(2)Eu1.76(2)In10.16(5)Ge 35.84(5)] and the explored different synthetic routes, it can be suggested that the known ternary phase Rb8In8Ge 38 and the hypothetical quaternary phase Rb6Eu 2In10Ge36 represent the boundaries of the homogeneity range. In the former limiting composition, both the (Ge,In) 20 and the (Ge,In)24 cages are fully occupied by Rb atoms only, whereas Rb6Eu2In10Ge36 has Rb atoms encapsulated in the larger tetrakaidecahedra, with Eu atoms filling the smaller pentagonal dodecahedra. For the solid solutions Rb8-xEu x(In,Ge)46, Rb and Eu are statistically disordered in the dodecahedral cage, and the tetrakaidecahedral cage is only occupied by Rb atoms.
      原文链接:
    • NSTL
    • Int Union Crystallography

    Arrangement of Rh3+ ions in fac-triamminetrichloridorhodium from powder data and in fac-triamminetrinitratorhodium crystals twinned by merohedry

    Vasiliev,A.D.Molokeev,M.S.Baidina,I.A.Belyaev,A.V....
    5页
    查看更多>>摘要：The rhodium complexes [RhCl3(NH3)3], (I), and [Rh(NO3)3(NH3)3], (II), are built from octahedral RhX3(NH3)3 units; in (I) they are isolated units, while in (II) the units are stacked in columns with partially filled sites for the Rh atoms. The octahedra of monoclinic crystals of (I) are linked by N - H...Cl hydrogen bonds and the Rh3+ ions are located on the mirror planes. In the trigonal crystals of (II), the discontinuous 'columns' along the threefold axis are linked by N - H...O hydrogen bonds. The structure of (I) has been solved using laboratory powder diffraction data, the structure of (II) has been solved by single-crystal methods using data from a merohedrally twinned sample. Both compounds possess low solubility in water.
      原文链接:
    • NSTL
    • Int Union Crystallography