Acta Crystallographica Section B

Structural Science

Volume 67, Part 2 (April 2011)

Cover illustration: The cover picture highlights an artefact in the electrostatic potential of the macrolide antibiotic roxithromycin as derived via multipole refinement of X-ray diffraction data.  Ignoring the hydrogen disorder (left) in the oxime chain leads to a falsely positive electrostatic potential there as a result of the multipole model's being flexible enough to fit the averaged electron density.  If the invariom formalism, which uses theoretical electron density, is applied to the disordered region (right) the artefact disappears.  A procedure for obtaining reliable electron density distributions in the presence of disorder has been proposed [Holstein et al. (2010). Acta Cryst. B66, 568-577].

• research papers

research papers

Acta Cryst. (2011). B67, 109-115  [ doi:10.1107/S010876811005370X ] High-pressure experimental study on Rb2S: antifluorite to Ni2In-type phase transitions D. Santamaria-Perez, A. Vegas, C. Muehle and M. Jansen Synopsis: Rubidium sulfide, Rb2S, with an antifluorite-type structure at 1 bar, has been studied up to 8 GPa using angle-dispersive X-ray diffraction in a diamond-anvil cell. Two different high-pressure phases have been characterized: (i) an anticotunnite-type structure (P > 0.7 GPa) and (ii) an Ni2In-type structure (P > 2.6 GPa). Online 19 February 2011

Acta Cryst. (2011). B67, 116-121  [ doi:10.1107/S0108768111007269 ] Disorder of (NH4)3H(SO4)2 in the high-temperature phase I Y. J. Sohn, K. M. Sparta, M. Meven and G. Heger Synopsis: The disordered crystal structure of (NH4)3H(SO4)2 in the high-temperature phase I at 413 K was studied using single-crystal neutron diffraction. Online 10 March 2011

Acta Cryst. (2011). B67, 122-129  [ doi:10.1107/S0108768110054583 ] Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH3)2CHNH3]4Cd3Cl10, crystal with a two-dimensional cadmium(II) halide network A. Gagor, A. Waskowska, Z. Czapla and S. Dacko Synopsis: Single crystals of tetra(isopropylammonium) decachlorotricadmate (II) with their unique two-dimensional [Cd3Cl10] network exhibit rich polymorphism in a narrow temperature range (phase transitions at 353, 294 and 259 K). The mechanisms of these transformations are discussed. Online 19 February 2011

Acta Cryst. (2011). B67, 130-143  [ doi:10.1107/S010876811100526X ] Detailed study of the phase transition in [Ni(H2O)6](NO3)2·(15-crown-5)·H2O and analysis in terms of mean-field theory M. A. Siegler, S. Parkin, R. J. Angel and C. P. Brock Synopsis: The phase transition between 190 and 200 K in [Ni(H2O)6](NO3)2·(15-crown-5)·H2O has been followed by determining the structure at 22 temperatures in the range 90-273 K. An attempt has been made to describe the transition using mean-field theory. Online 10 March 2011

Acta Cryst. (2011). B67, 144-154  [ doi:10.1107/S0108768111002412 ] Charge-density analysis in polymorphs of urea-barbituric acid co-crystals M. Gryl, A. Krawczuk-Pantula and K. Stadnicka Synopsis: Experimental charge-density studies were performed for two of the three polymorphic modifications of barbituric acid-urea co-crystals. The topological properties of intermolecular interactions confirmed the tendency of barbituric acid to adopt different mesomeric forms in the polymorphs. The mesomeric forms influence the various systems of the observed hydrogen bonds. Online 10 March 2011

Acta Cryst. (2011). B67, 155-162  [ doi:10.1107/S0108768111001169 ] Predicted and experimental crystal structures of ethyl-tert-butyl ether S. M. Hammer, E. Alig, L. Fink and M. U. Schmidt Synopsis: Possible crystal structures of ethyl-tert-butyl ether were predicted by global lattice-energy minimizations. The densest calculated structure corresponds to the experimental one which was determined from low-temperature X-ray powder data. Online 19 February 2011

Acta Cryst. (2011). B67, 163-176  [ doi:10.1107/S0108768111004290 ] Solid-state transformations in the -form of chlorpropamide on cooling to 100 K T. N. Drebushchak, V. A. Drebushchak and E. V. Boldyreva Synopsis: A single-crystal X-ray diffraction study in the temperature range 100-300 K has revealed two reversible non-destructive phase transitions with a continuous decrease in volume per molecule in the -form of chlorpropamide:  (Pbcn, Z' = 1) II (P2/c, Z' = 2) III (P2/n, a'  =  2a, Z' = 4); the sequence corresponds to cooling. Online 10 March 2011

Acta Cryst. (2011). B67, 177-192  [ doi:10.1107/S0108768111004964 ] Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature A. Lemmerer Synopsis: The types of packing of hexamethylenetetramine (HMTA) complexes, either co-crystals or salts, are explained with regard to the molecular shape of the HMTA molecule and the number and type of functional groups of the partner molecule, with which the HMTA molecule interacts. One-dimensional assemblies featuring zigzag-shaped chains are derived from the tetrahedral arrangement of the N atoms on the HMTA. Online 10 March 2011

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