Acta Crystallographica Section B (Acta Crystallogr B Struct Crystallogr Cryst Chem)

Publications in this journal

• Article: Diethyl 2-[(morpholin-4-yl)(phenyl)methyl]malonate.

  M. Akkurt, S. Ozturk Yildirim O.T. Benjelloun, N.B. Larbi, T.B. Hadda and O. Buyukgungor
  Acta Crystallographica Section B 01/2007; E63:o1656–o1657.
• Article: 4-p-Anisyl-1,2’-diphenyl-3-p-tolyl-2’,3’-dihydro-spiro[2-pyrazoline-5,3 0 -isoquinolin]-4’(1’H)-one.

  M. Akkurt, S. Ozturk Yildirim R. Badri, A. Kerbal, T.B. Hadda and O. Buyukgungor
  Acta Crystallographica Section B 01/2006; E62:o5022–o5023.
• Article: Supramolecular Structures of 1-Phenyethylammonium Tartrates

  D.E. Turkington, E.J. MacLean, A.J. Lough, G. Ferguson, C. Glidewell
  Acta Crystallographica Section B 01/2005; 61:103-114.
• Article: 3-Nitroso-2-phenylimidazo[1,2-a]pyrimidine.

  A. Anaflous, N. Benchat, T.B. Hadda, B.E Bali, M. Bolte
  Acta Crystallographica Section B 01/2004; E60:o1131-o1132.
• Article: 5-(2-Chlorobenzyl)-2-(2-hydroxyethyl)-6-methylpyridazin-3(2H)-one

  S. Abourichaa, N. Benchat, A. Anaflous, A. Melhaoui, T.B. Hadda, B. Oussaid, M. Mimouni, B. El Bali and M. Bolte
  Acta Crystallographica Section B 01/2003; E59:o1041-o1042.
• Article: -“(S,S)-N-Cyclohexyl-3,4-dihydroxypyrrolidine

  Matos Beja, J. A. Paixão, M. Ramos Silva, M. Elisa Silva Serra, A. M. d'A. Rocha Gonsalves, V. F. Silva
  Acta Crystallographica Section B 01/2003;
• Article: 6-Phenyl-4,5-dihydropyridazin-3(2H)-one

  S. Abourichaa, N. Benchat, A. Anaflous, A. Melhaoui, T.B. Hadda, B. Oussaid, B. El Bali and M. Bolte
  Acta Crystallographica Section B 01/2003; E59:o802-o803.
• Article: The Deformation of Di-μμ-halide Dinuclear Five-Coordinate Copper(II) Complexes in the Crystalline State

  M. Bukowska-Strzyżewska, W. Maniukiewicz, L. Sieroń
  [show abstract] [hide abstract]
  ABSTRACT: The coordination geometries of 154 dinuclear di-\mu-chloro, di-\mu-bromo and di-\mu-fluoro five-coordinate (4 + 1) copper(II) complexes have been analyzed by the structural correlation method. Two reference CuII polyhedra have been established: (i) a trigonal bipyramid (TBP) in which the equatorial bond lengths are equal, but with the symmetry at the metal often deformed from D3h to C2, and (ii) an elongated square pyramid (SQP), with either a pyramidally or tetrahedrally distorted base, in which the trans valence angles are equal. Six different paths for the SQP[rightwards harpoon over leftwards harpoon]TBP deformation of the CuII coordination have been established from three criteria: (a) the location of the bridging ligands (axial and equatorial or equatorial and equatorial in TBP); (b) the nature of the deformation of the SQP base plane (pyramidal or tetrahedral); (c) whether a bridging or nonbridging bond is elongated in a SQP. The causes of the angular distortions from C2 symmetry along the apical bond of a SQP, typical for the TBP[rightwards harpoon over leftwards harpoon]SQP Berry path, are analyzed. A progressive reduction of the tetragonal elongation of the Cu-D apical (SQP) bond length along the SQP[rightwards harpoon over leftwards harpoon]TBP transformation path and trigonal equalization of the three equatorial Cu-D (TBP) bonds are observed. The dependence of the average Cu-Cu' distance and Cu-X-Cu' angles on the deformation path are also established.
  Acta Crystallographica Section B 01/1997; 53:466-475.
• Article: Theoretical and Experimental (113K) Electron-Density Study of Lithium Bis(tetramethylammonium) Hexanitrocobaltate (III), Acta Cryst. B52, 471-478 (1996).

  Bianchi, C. Gatti, V. Adovasio, M. Nardelli
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  ABSTRACT: This paper presents an analysis of the crystal structure and the charge density, p(r), for lithium bis(tetramethylammonium) hexanitrocobaltate(III) determined by the rigid pseudoatom model from accurate X-ray data measured at 113K. This compound has also been investigated by an ab initio Hartree-Fock fully periodic approach. A comparison of the topological properties between the experimentally and theoretically derived density is also given. A notable agreement between experiment and theory is observed in the topological properties of the metal-ligand interaction and a close parallel between the orbital model description and the shape of the Laplacian distribution around the Co atom is outlined. The results confirm the typical 3d-electron distribution of octahedral Co nI complexes in a low-spin state and the presence of four C--H...O hydrogen bonds in the crystal structure. Important differences between experiment and theory remain for the Laplacian and the parallel curvature (23) values at the C--N and N--O bond critical points. The atomic charges derived from the Quantum Theory of Atoms in Molecules are remarkably close to the formal values. Ohba, Saito & Miyamae (1991), were based on the analysis of the deformation density (DD). These studies were mainly aimed at the determination of the asphericity of nonbonding 3d-electrons around the octahedrally coordinated transition-metal atom and of the electron-density distribution in the nitro group. In this work we perform a topological analysis (Bader & Essen, 1984; Bader, 1990) and a comparison of the total experimental density with suitable theoretical densities in order to characterize the interaction between atoms in the title crystal. By proceeding in this way experiment and theory are directly compared in terms of the properties of an observable, using an approach (Bader, 1990) rooted in quantum mechanics. Some of the problems (Ruedenberg & Schwarz, 1990) inherent to DD studies are a priori avoided; neither the choice of the most appropriate promolecule density nor the resort to a given orbital model as an interpretative tool is needed in this framework. Our study mainly focuses on the analysis of the aspherical 3d-electron distribution around the Co atom, the metal-ligand interaction, the bond nature in the coordinated NO~- group and the characteristics of the C-- H. • .O interactions
  Acta Crystallographica Section B 01/1996; 52:471-478.
• Article: Ab initio Hartree-Fock study of lithium and sodium sulphides: electronic and scattering properties

  P. Azavant, M. Rérat, A. Lichanot, C. Pisani
  Acta Crystallographica Section B 01/1994; 50:279.
• Article: Structure of Sodium Ammonium (+)-Tartrate Tetrahydrate at 200, 151 and 120 K, Acta Crystallographica, 1994, B50, 59 – 68.

  Brożek Z, Stadnicka K
  Acta Crystallographica Section B 01/1994; B50:59 – 68.
• Article: LATTICE-PARAMETERS, SPONTANEOUS STRAIN AND PHASE-TRANSITIONS IN PB3(PO4)2

  Salje, Graehembarber, Carpeter
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  ABSTRACT: The temperature evolution of the lattice parameters of lead phosphate, Pb3(PO4)2, indicates three lattice instabilities with anomalies near 530, 453 and ca 430 K. Only the phase transition at 453 K is ferroelastic with a spontaneous strain e = (e1 - e1 0 0 e5 0). Volume anomalies occur near 530 and ca 430 K that can be related to the multicomponent behaviour of the structural order parameter.
  Acta Crystallographica Section B 07/1993; 49:387-392.
• Article: Preliminary X-ray studies of adult turkey [delta]-crystallin: evidence of a space-group transition

  S. E. Mylvaganam, C. Slingsby, P. F. Lindley, T. L. Blundell
  Acta Crystallographica Section B 01/1987; 43:580-582.
• Article: Thorium coherent scattering length measured by neutron interferometry

  A. Boeuf, U. Bonse, R. Caciuffo, J.M. Fournier, L. Manes, U. Kischko, F. Rustichelli, T. Wroblewski
  Acta Crystallographica Section B 01/1985; 41:81.
• Article: High-resolution electron-microscopy study of irradiation-induced defects in the beta ''' phase of potassium ferrite

  Yoshio Matsui, Y. Bando, Y. Kitami, R.S. Roth
  Acta Crystallographica Section B 01/1985;