The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science.
See also Forthcoming articles in all IUCr journals.
Synopsis: Two polymorphs of the 2:1 charge-transfer salt (EDT-TTF-I2)2(TCNQF4) illustrate the two main modes of solid-state organization of -type radical species, either in extended delocalized chains with the possibility for conductivity, or into dimeric or tetrameric units with localized bonding interactions.
Synopsis: Depending on the solvent mixture employed for crystallization, racemic 2,4,6,8-tetracarbomethoxybicyclo[3.3.0]octa-2,6-diene-3,7-diol yields two inclusion compounds containing tetrahydrofuran (THF), with essentially identical host arrangements, but different proportions, orientations and host-guest interactions of the included THF molecules.
Synopsis: The electron-density of 2-methyl-1,3-cyclopentanedione was refined vs. synchrotron ultra-high resolution data using a multipolar model and a virtual+real spherical atoms model. The electrostatic properties were analyzed.
Synopsis: A unified superspace model, based on average triplite structure, for the description of different modulation periodicities of wagnerite and related phases
Synopsis: Co-crystals comprising the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid in 1:1 and 3:2 stoichiometries have been prepared and characterized by single-crystal X-ray diffraction and other physicochemical techniques.
Synopsis: - The recently proposed crystal structure model of decafluorocyclohex-1-ene at 4.2 K is completed by an additional alternative molecular orientation. The structure is refined by the derivative difference method in the rigid body approximation leading to perfect agreement between observed and calculated neutron powder patterns.
Synopsis: The most important non-covalent interactions determining a crystal structure can be inferred objectively by using the observed crystal morphology to define the preferential lines of crystal growth. This top-down approach to crystal engineering is applied to the structure of a racemic 2-isoxazoline.
Synopsis: The influence of reaction time on the CaCO3 microparticle growth in the presence of a conjugate drug-copolymer has been studied. The sorption capacity of composite materials is influenced by the ratio between polymorphs, and increased with the increase of calcite content and ageing time.
Synopsis: Diffraction studies of K9H7(SO4)8·H2O crystals were performed using synchrotron radiation in the temperature range 293-450 K in order to reveal the structural conditionality for anomalies in physical properties.
Synopsis: This article highlights general and modern synthetic strategies to synthesize metal-organic frameworks (MOFs), and discusses their structural diversity and properties with respect to application perspectives.
Synopsis: The gradual transition from orthorhombic to tetragonal space group of Al+3-doped (Y,Ca)Ba2Cu3O7-y (YBCO) whiskers has been studied, focusing on the relationships between structural aspects and the physical properties of these materials.
Synopsis: Solvothermal crystallization of cobalt(II) 1,4-benzenedicarboxylates in the presence of substituted pyridine-N-oxides as co-ligands yields four new materials whose structures have been solved and refined from single-crystal X-ray diffraction data. The phases all have structures related to the metal-organic framework MIL-53 with the pyridine-N-oxide acting as a pendant ligand, projecting into the pores of the structure giving new distortions of the well known metal-organic framework (MOF) structure.
Synopsis: A crystal engineering approach is used to stabilize the radical anion in a series of crystalline alkali metal salts of 2,3-dicyano-5,6-dichlorosemiquinone (DDQ). The radical anions form close pairs connected by - interactions, and the short interplanar distances are correlated with observed spin coupling.
Synopsis: Six new co-crystals of the diuretic drug hydrochlorothiazide have been prepared. The crystal structures of four of them are discussed. The co-crystal with p-aminobenzoic acid shows a sixfold increase in solubility compared with the pure drug compound.
Synopsis: Four solvates of an antifungal drug, griseofulvin, were identified. All the solvates were fully characterized and their thermal and solution stability was evaluated. Desolvation of solvates resulted in form (I) of the griseofulvin.
Synopsis: Three halogen-bonded co-crystals containing the azobenzene-based difunctional halogen-bond donor (E)-bis(4-iodo-2,3,5,6-tetrafluorophenyl)diazene, C12F8I2N2, demonstrate that the molecule is a reliable tecton for assembling halogen-bonded co-crystals with potential photoresponsive behaviour.
Synopsis: Inclusion of 18-crown-6 into the co-crystallization of 3,5-dinitrobenzoic acid and 4-aminobenzoic acid results in the creation of a ternary complex. The enhanced match between the crown and the protonated form of 4-aminobenzoic acid directs the formation of the complex system.
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