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Cover illustration: Though cyclohexanol is a simple compound it has a rich phase diversity at low temperature. It forms a disordered glassy phase on cooling, but this can be transformed into ordered phases (II), (III) and the metastable (III'), which all have different hydrogen-bonding motifs. The series of transitions is attributable to the conformational flexibility of the hydroxyl group [Ibberson et al. (2008). Acta Cryst. B64, 573-582]. |
Acta Cryst. (2009). B65, 107-125 [ doi:10.1107/S0108768109004066 ]
Synopsis: The findings of the fourth blind test of crystal structure prediction, which have demonstrated important progress in computational methods, are presented and discussed.
Online 16 March 2009
Acta Cryst. (2009). B65, 126-133 [ doi:10.1107/S010876810900144X ]
![[delta]](/logos/entities/delta_rmgif.gif)
TX7 - quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln3Ag1 - GeS7 (Ln = La-Nd, Sm, Gd-Er and Y; = 0.11-0.50) compoundsSynopsis: The crystal structures of the Ln3Ag1 - GeS7 (Ln = La-Nd, Sm, Gd-Er, Y; = 0.11-0.50) compounds were determined. Structural relationships, stereochemistry and silver-ion motion in the Ln3M1 - TX7 compounds are discussed.
Online 20 February 2009
Acta Cryst. (2009). B65, 134-146 [ doi:10.1107/S0108768109000974 ]
Synopsis: The symmetry and transformation behaviour of ABX3 perovskites with Jahn-Teller and octahedral tilting transitions are analysed using group theory and Landau theory. Selected well known perovskite structures occur among the structure types predicted on this basis, but there are also many more which have not yet been reported. General expressions are given for the lattice geometry of the Jahn-Teller/tilted structures, and symmetry hierarchies are derived to describe the possible phase transitions which can occur between them.
Online 16 March 2009
Acta Cryst. (2009). B65, 147-159 [ doi:10.1107/S0108768109000962 ]
Synopsis: The thermodynamic and structural evolution of selected vanadate, manganite, aluminate and cobaltate perovskites which undergo both octahedral tilting transitions and Jahn-Teller cooperative distortion transitions have been determined from observed variations in lattice parameters. Analysis of the lattice-parameter data in terms of symmetry-adapted strains confirms the importance of strain/order-parameter coupling and reveals the separate evolution of Jahn-Teller and tilting components in these materials.
Online 16 March 2009
Acta Cryst. (2009). B65, 160-166 [ doi:10.1107/S0108768108042444 ]
Synopsis: A phase found as a minor second phase in zinc oxide-based varistor materials doped with vanadium oxide and manganese oxide is shown to be the L phase in the pseudobinary Mn2V2O7-Zn2V2O7 system. Rietveld refinement of the L phase shows that it has a thortveitite supercell structure.
Online 20 February 2009
Acta Cryst. (2009). B65, 167-181 [ doi:10.1107/S0108768109002997 ]
Synopsis: Compounds in the family Ca1 - xSrxTeO3 crystallize in at least five different structure types. Whereas the structures of ![[beta]](/logos/entities/beta_rmgif.gif)
-, '-, ![[gamma]](/logos/entities/gamma_rmgif.gif)
-CaTeO
> and the solid solutions Ca0.55Sr0.45O3 and Ca0.77Sr0.33TeO3 are closely related, the thermodynamically stable ![[alpha]](/logos/entities/alpha_rmgif.gif)
-CaTeO3 shows unique structural features.
Online 16 March 2009
Acta Cryst. (2009). B65, 182-188 [ doi:10.1107/S0108768109001372 ]
Synopsis: The synthesis and characterization of a new polymorph of the complex [AgI{P(4-MeC6H4)3}3] is described. The molecular structure was determined by single-crystal X-ray diffraction. The current polymorph was compared with a previously reported polymorph using r.m.s. overlay as well as half-normal probability plot analysis.
Online 20 February 2009
Acta Cryst. (2009). B65, 189-199 [ doi:10.1107/S0108768109003759 ]
Synopsis: The crystal structure of the phase of this azo pigment was investigated by various methods and finally solved from X-ray powder data. Pair-distribution-function analysis was used to obtain structural information on the nanocrystalline phase.
Online 16 March 2009
Acta Cryst. (2009). B65, 200-211 [ doi:10.1107/S0108768108041529 ]
Synopsis: The first six structures of commercially produced benzimidazolone pigments were solved from laboratory powder diffraction data. All six structures are very different but have strong intermolecular hydrogen bonding in common.
Online 16 March 2009
Acta Cryst. (2009). B65, 212-222 [ doi:10.1107/S0108768109001827 ]
Synopsis: Laboratory X-ray powder data were sufficient to solve the crystal structures of Ca(C16H10Cl2N4O7S2)·H2O (-P.Y. 183) and Ca(C17H13ClN4O7S2)·3H2O (-P.Y. 191) using real-space and Rietveld methods. Structures of other phases and solvates were determined from Rietveld refinement on isostructural compounds or from single-crystal data.
Online 16 March 2009
  | Acta Cryst. (2009). B65, 223-229 [ doi:10.1107/S0108768109002134 ] An aza-cyclophane stacked in racemic columnar assemblies: whole-molecule disorder in a two-dimensional solid solutionM. Zeller, M. R. Lutz Jr and D. P. BeckerSynopsis: A ten-membered N-acetyl macrocyclic amide crystallizes as a solid solution of racemic columnar assemblies consisting of alternating enantiomers in a stacked-cup array, each as a chloroform monosolvate, but with a random distribution of the columns within the crystal leading to whole-molecule disorder within the crystal. Online 20 February 2009 |
Acta Cryst. (2009). B65, 230-237 [ doi:10.1107/S0108768109001566 ]
Synopsis: Experimental charge-density studies have been used to obtain insights into the intra- and intermolecular interactions present in coumarin-3-carboxylic acid and trans-cinnamic acid, both of which undergo [2 + 2] cycloaddition reactions upon irradiation.
Online 20 February 2009
Acta Cryst. (2009). B65, 238-247 [ doi:10.1107/S0108768109004649 ]
Synopsis: The crystal structures of diacetates of 6-s-cis and 6-s-trans astaxanthin, and the diols 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin provide an ensemble of end-ring conformations which are compared with those of unbound astaxanthin and the protein-bound astaxanthin in lobster -crustacyanin. The effect of these end-ring conformations on the colour of the crystals and their solid- and solution-state UV-vis spectra are discussed with reference to the large bathochromic shift seen between the unbound and protein-bound forms of astaxanthin.
Online 16 March 2009
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