Structural Science

 

Acta Cryst. (2005). B61, 1-10  [ doi:10.1107/S0108768104026928 ]

Anti-KSbF₆ structure of CaTbF₆ and CdTbF₆: a confirmation of the singular crystal chemistry of Tb⁴⁺ in fluorides

M. Josse, M. Dubois, M. El-Ghozzi, J. Cellier and D. Avignant

Synopsis: The crystal structures of both CaTbF₆ and CdTbF₆ have been solved from X-ray and/or neutron powder diffraction data, emphasizing the relationship between the crystal chemistry of the Tb⁴⁺ ion in fluorides and the half-filled shell of its 4f⁷ electronic configuration.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 11-16  [ doi:10.1107/S0108768104027673 ]

Structural characterization of SmMn₂GeO₇ single microcrystals by electron microscopy

E. A. Juarez-Arellano, J. M. Ochoa, L. Bucio, J. Reyes-Gasga and E. Orozco

Synopsis: Single microcrystals of the new compound SmMn₂GeO₇ were grown by the flux method in a double spherical mirror furnace. The material has been characterized by electron microscopy.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 17-24  [ doi:10.1107/S0108768104027739 ]

Crystal structure study of a '-copper vanadium bronze, Cu_xV₂O₅ (x = 0.63), by X-ray and convergent beam electron diffraction

V. A. Streltsov, P. N. H. Nakashima, A. N. Sobolev and R. P. Ozerov

Synopsis: The single crystal structure of a '-copper vanadium bronze, Cu_0.63V₂O₅, has been studied at room temperature and 9.6  K, and compared with the -sodium vanadium bronze, Na_0.33V₂O₅, structure. The space group C2/m, suggested by the X-ray diffraction measurements, has been confirmed using convergent beam electron diffraction (CBED).

Online 19 January 2005

 

Acta Cryst. (2005). B61, 25-28  [ doi:10.1107/S0108768104029751 ]

Photo-induced spin-transition: the role of the iron(II) environment distortion

M. Marchivie, P. Guionneau, J.-F. Létard and D. Chasseau

Synopsis: A direct correlation between the metal-environment distortion and the temperatures of occurrence of the thermal and the light-induced spin crossovers is clearly shown in a series of mononuclear iron(II) complexes.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 29-36  [ doi:10.1107/S0108768104028344 ]

Method for the computational comparison of crystal structures

E. L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder and L. M. C. Buydens

Synopsis: A new method to assess crystal structure dissimilarities is described and applied to classification and clustering problems.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 37-45  [ doi:10.1107/S010876810402693X ]

Determination of the structure of the violet pigment C₂₂H₁₂Cl₂N₆O₄ from a non-indexed X-ray powder diagram

M. U. Schmidt, M. Ermrich and R. E. Dinnebier

Synopsis: Global lattice energy minimizations were used to solve the crystal stucture of C₂₂H₁₂Cl₂N₆O₄ from a low-quality X-ray powder diagram, which consisted of 12 visible peaks only.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 46-57  [ doi:10.1107/S0108768104028605 ]

Formation of quinol co-crystals with hydrogen-bond acceptors

I. D. H. Oswald, W. D. S. Motherwell and S. Parsons

Synopsis: The crystal structures of eight new co-crystals of quinol with simple hydrogen-bond acceptors are reported. All structures are dominated by hydrogen bonding between quinol and the guest molecules. A doubly bridging motif is present in all but two of the co-crystals.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 58-68  [ doi:10.1107/S0108768104031787 ]

Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4  GPa

S. A. Moggach, D. R. Allan, C. A. Morrison, S. Parsons and L. Sawyer

Synopsis: The crystal structure of L-serine has been determined at room temperature at pressures from 0.3 to 4.8  GPa. Above 4.8  GPa the structure transforms to a new polymorph, the structure of which has been determined at 5.4  GPa.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 69-79  [ doi:10.1107/S0108768104030617 ]

Structures of the monofluoro- and monochlorophenols at low temperature and high pressure

I. D. H. Oswald, D. R. Allan, W. D. S. Motherwell and S. Parsons

Synopsis: The crystal structures of 2-fluorophenol, 3-fluorophenol, 3-chlorophenol and 4-chlorophenol have been obtained at low-temperature and at high pressure.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 80-88  [ doi:10.1107/S0108768104031143 ]

Structure determination of forms I and II of phenobarbital from X-ray powder diffraction

C. Platteau, J. Lefebvre, S. Hemon, C. Baehtz, F. Danede and D. Prevost

Synopsis: The crystal structures of forms I and II of phenobarbital were solved at room temperature from X-ray powder patterns. The Monte-Carlo simulated annealing method was used to find a starting structural model. The final structures were obtained by Rietveld refinements with geometric soft restraints on bond lengths and angles.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 89-95  [ doi:10.1107/S0108768104030010 ]

X-ray studies on crystalline complexes involving amino acids and peptides. XLII. Adipic acid complexes of L- and DL-arginine and supramolecular association in arginine-dicarboxylic acid complexes

S. Roy, D. D. Singh and M. Vijayan

Synopsis: Complexes of arginine with comparatively long dicarboxylic acids such as adipic acid, and those with formic and acetic acids tend to exhibit a similar mode of supramolecular association.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 96-102  [ doi:10.1107/S0108768104031738 ]

Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid

A. J. Mora, E. E. Avila, G. E. Delgado, A. N. Fitch and M. Brunelli

Synopsis: The molecular conformation and hydrogen-bond patterns of 4-piperidinecarboxylic acid at various temperatures were investigated by means of X-ray powder diffraction, TGA and DSC.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 103-114  [ doi:10.1107/S0108768104029684 ]

Supramolecular structures of 1-phenylethylammonium tartrates

D. E. Turkington, E. J. MacLean, A. J. Lough, G. Ferguson and C. Glidewell

Synopsis: The supramolecular structures of three stereochemical forms of 1-phenylethylammonium hydrogen tartrate and three stereochemical forms of bis-1-phenylethylammonium tartrate are analysed in terms of their anion substructures.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 115-121  [ doi:10.1107/S0108768104032781 ]

Charge density of (-)-strychnine from 100 to 15  K, a comparison of four data sets

M. Messerschmidt, S. Scheins and P. Luger

Synopsis: Charge densities based on four data sets for (-)-strychnine measured with different experimental setups at different low temperatures were analysed in terms of topological parameters. Agreement among the four experimental charge densities was found to be better than between experiment and theory.

Online 19 January 2005

 

Acta Cryst. (2005). B61, 122-127  [ doi:10.1107/S0108768104031878 ]

Notes for authors 2005

Online 19 January 2005