issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

April 2005 issue

Highlighted illustration

Cover illustration: The arrangements of boxes shown represent the possible packing patterns of four molecules (each with dimensions L, M and S) in a unit cell, as described by the Box Model of crystal packing [Pidcock & Motherwell (2004). Cryst. Growth Des., 4, 611-620]. Application of this model to experimental P21/c structures revealed that the lower surface area packing patterns, for example 221L and 221M, are populated to a much greater extent than the higher surface area packing patterns of 114M and 114L. This finding indicates molecular shape is of primary importance in crystal packing [Pidcock & Motherwell (2004), Acta Cryst. B60, 539-546; Pidcock & Motherwell (2004), Acta Cryst. B60, 725-733].

research papers


link to html
The structure of geological aragonite was revised using high-resolution X-ray diffraction on synchrotron beamline. The data obtained unambiguously confirm that pure aragonite crystals have orthorhombic symmetry.

link to html
On the basis of space-group reanalysis and high-quality DFT calculations, a new, refined crystal structure for lithium peroxide, Li2O2, is proposed. Energetic arguments help to question the validity of one of the two previously reported structures, accepted since 1953.

link to html
The crystal structure of Cr2N precipitates was confirmed to be trigonal and was characterized by three sets of superlattice reflections. The occupation probability function describing the distribution of nitrogen was derived based on the superlattice reflections obtained in SAD patterns.

link to html
A new incommensurate structure of BaxBi2 − 2xTi4 − xO11 − 4x (x = 0.275) has been determined. The aperiodic insertion of domain boundaries by the crystallographic shear (CS) operation is defined by the four-dimensional formalism.

link to html
The crystal structure and microstructure of the hexagonal perovskite Ba3Ti2RuO9 have been refined using convergent-beam electron diffraction and high-resolution electron microscopy.

link to html
We have investigated the structure of toluene6.4-ZSM-5 by X-ray single-crystal diffraction and have shown the toluene disproportionation reaction on ZSM-5 zeolite.

link to html
A method of estimating the efficiency of π–π stacking using the Voronoi–Dirichlet partition of crystal space was demonstrated using three polymorphs of the novel compound (4-(3′,5′-dimethyl-1H-pyrazol-1′-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II).

link to html
From the 112 993 structures containing one residue per cell approximately a third form a packing which may be described as composed of stacks of layers of centred hexagons. The probability of this kind of packing and the density of packing are correlated with the shape of the second moment ellipsoids (ellipsoids of moments of inertia) of the respective molecules.

link to html
The crystal structure of the stable anhydrous form of α-lactose is solved ab initio at room temperature from X-ray powder diffraction patterns and the minimization of crystalline energy. The Monte-Carlo simulated annealing method is used, followed by Rietveld refinements with geometric soft restraints on bond lengths and bond angles.

link to html
The crystal structures of six [1,4]diazepino[6,5-b]indole derivatives and three intermediates have been determined and characterized using laboratory X-ray powder diffraction data.

link to html

The structure of hexamethylbenzene below the first-order phase transition at 117 K has been obtained using neutron powder diffraction, over 70 years after the first report of the room-temperature X-ray crystal structure of this ubiquitous laboratory chemical. The low-temperature structure may be considered as a high-density modification of the room-temperature structure, resulting from decreased thermally induced disorder.


link to html
The X-ray crystal structure analyses of two crystals of 4-chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin was reported. It is the fifth part of a series concerning the inclusion compounds of plant growth regulators in cyclodextrins.

link to html
A very unusual high Z′ structure with no important crystallographic pseudosymmetry has been determined.

link to html
Five isomeric N-(iodophenyl)-nitrophthalimides all exhibit a different range of intermolecular interactions, including C—H⋯O(nitro) and C—H⋯O(carbonyl) hydrogen bonds, two- and three-centre iodo⋯nitro and two-centre iodo⋯carbonyl interactions, and aromatic π⋯π stacking interactions; all five isomers have qualitatively different supramolecular structures.
Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds