Acta Crystallographica Section B: Structural Science Volume 67, Part 4 (August 2011) Copyright (c) International Union of Crystallography 2011 ----------------------------------------------------------------- [Issue Author Index][Volume Author Index] * feature articles * research papers * addenda and errata ----------------------------------------------------------------- feature articles ----------------------------------------------------------------- [Open access] Acta Cryst. (2011). B67, 269-292 [ doi:10.1107/S0108768111025390 ] Structural building principles of complex face-centered cubic intermetallics J. Dshemuchadse, D. Y. Jung and W. Steurer Synopsis: Common fundamental structural building principles are discussed for complex intermetallics with giant unit cells and symmetries F\\bar{4}3m, Fd\\bar{3}m, Fd\\bar{3}, Fm\\bar{3}m and Fm\\bar{3}c. Online 18 July 2011 ----------------------------------------------------------------- research papers ----------------------------------------------------------------- Acta Cryst. (2011). B67, 293-301 [ doi:10.1107/S0108768111018544 ] CaSeO[4].0.625H[2]O - water channel occupation in a bassanite related structure S. Fritz, H. Schmidt, I. Paschke, O. V. Magdysyuk, R. E. Dinnebier, D. Freyer and W. Voigt Synopsis: CaSeO[4].0.625H[2]O was synthesized under hydrothermal conditions. The crystal structure was solved by single-crystal diffraction, and thermal and vibrational properties were analysed. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 302-314 [ doi:10.1107/S0108768111018313 ] Octahedral tilts, symmetry-adapted displacive modes and polyhedral volume ratios in perovskite structures D. Wang and R. J. Angel Synopsis: Polyhedral volume ratios in 15 tilted perovskite structures are expressed in terms of symmetry-adapted mode amplitudes and tilt angles around three pseudo-cubic axes. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 315-323 [ doi:10.1107/S0108768111022695 ] Bis([mu]^2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolyato-O)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical study A. A. Korlyukov, V. N. Khrustalev, A. V. Vologzhanina, K. A. Lyssenko, M. S. Nechaev and M. Y. Antipin Synopsis: Peculiarities of the electronic structure of bis(u^2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolyato-O)ditin(II) and, particularly, of the electron lone pair of tin have been investigated in the gas phase and the solid state with Bader's `Atoms in Molecules' theory. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 324-332 [ doi:10.1107/S0108768111022671 ] d-Orbital orientation in a dimer cobalt complex: link to magnetic properties? M. Deutsch, N. Claiser, J.-M. Gillet, C. Lecomte, H. Sakiyama, K. Tone and M. Souhassou Synopsis: The experimental charge density was studied to explore the electronic origin of the unexpected magnetic behaviour of a cobalt molecular complex. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 333-349 [ doi:10.1107/S0108768111024608 ] Deducing chemical structure from crystallographically determined atomic coordinates I. J. Bruno, G. P. Shields and R. Taylor Synopsis: An improved algorithm has been written for assigning chemical structures to incoming entries to the Cambridge Structural Database. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 350-356 [ doi:10.1107/S0108768111017575 ] Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH[2]CH[3], in the solid phase and NBO analysis L. Rodriguez Pirani, M. F. Erben, R. Boese, C. G. Pozzi, A. C. Fantoni and C. O. Della Vedova Synopsis: The molecular and crystal structure of crystalline ClC(O)SCH[2]CH[3] was obtained by low-temperature X-ray diffraction. A joint analysis of experimental and theoretical data based on AIM theory and NBO population analysis was performed. Online 9 June 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 357-364 [ doi:10.1107/S0108768111021653 ] Determination of the crystal structure of nifedipine form C by synchrotron powder diffraction M. Bortolotti, I. Lonardelli and G. Pepponi Synopsis: The crystal structure of the metastable polymorph C of nifedipine [3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate] was determined by means of ab initio direct-space methods applied to synchrotron powder diffraction data. Additionally, the crystallization kinetics and thermal stability of the nifedipine system were examined in-situ. Online 18 July 2011 ----------------------------------------------------------------- Acta Cryst. (2011). B67, 365-378 [ doi:10.1107/S0108768111022683 ] R-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z' = 2 A. Paul, M. Kubicki, C. Jelsch, P. Durand and C. Lecomte Synopsis: Free R-factor calculations were used to define the optimal weights on symmetry and similarity restraints in the experimental charge-density analysis of a small organic compound with two molecules in the asymmetric unit. An anharmonic model was applied to the N atoms of the amino groups and to one nitro group in order to account for the high residual density peaks in harmonic refinement and to obtain a better charge-density model. Online 18 July 2011 ----------------------------------------------------------------- addenda and errata ----------------------------------------------------------------- [Open access] Acta Cryst. (2011). B67, 379 [ doi:10.1107/S0108768111020374 ] Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints. Corrigendum B. Zarychta, J. Zaleski, J. Kyziol, Z. Daszkiewicz and C. Jelsch Synopsis: A correction to the article by Zarychta et al. [(2011). Acta Cryst. B67, 250-262]. Online 9 June 2011 -----------------------------------------------------------------