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July 2020 issue
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Cover illustration: Computational calculations of an anthracene-based Diels-Alder adduct predicting density functional theory (DFT) optimized geometries in the gas phase are compared in terms of accuracy relative to the solid-state crystal structure and computational cost. See Hillman, Tanski & Roberts [Acta Cryst. (2020), C76, 666-673].
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Six isostructural crystalline solvates of celecoxib are reported and the intermolecular interactions involving the solvent molecules are described.
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Computational calculations of an anthracene-based Diels–Alder adduct predicting density functional theory (DFT) optimized geometries in the gas phase are compared in terms of accuracy relative to the solid-state crystal structure and computational cost.
CCDC reference: 1583410
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In the structure of {10,20-bis[2,6-bis(octyloxy)phenyl]-5,15-dibromoporphinato}copper(II), the appended octyloxy groups project over both faces of the porphyrin in a self-wrapped assembly.
CCDC reference: 1956625
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Methanol- and temperature-induced dissolution–recrystallization structural transformation (DRST) was observed among two novel CuII complexes. This is first time that the combination of X-ray crystallography, mass spectrometry and density functional theory (DFT) theoretical calculations has been used to describe the fragmentation and recombination of a mononuclear CuII complex at 60 °C in methanol to obtain a binuclear copper(II) complex.
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Reactivity studies of [CoCl2(tren)]Cl and [CoCl2(trien)]Cl towards different amino acids indicate a stronger reactivity and thus greater affinity for cobalt(III) complexes towards basic amino acids.
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The crystal structures of four new picolinohydrazonamide derivatives of biological interest were determined by X-ray diffraction at 100 K. Synthesis, NMR characterization of the derivatives and their antibacterial and anti-yeast activities are presented.
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Crystal structure analyses illustrate the conformational properties of 2-amino-N-(dimethylphenoxyethyl)propan-1-ol derivatives due to different positions of a methyl substituent in the aromatic ring and the presence of a 2-picolinate anion. The change of the methyl-group position influences the geometry of the –O—C—C– linker with respect to the aromatic ring.
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A new ionic pentanuclear FeIII cluster was synthesized using microvial synthesis methods. Magnetic studies reveal that the complex displays dominant antiferromagnetic intracluster interactions between FeIII ions through μ3-oxide bridges.
CCDC reference: 2012343
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The spiroborate anions [B(TarNH2)2]− {TarNH2 is [CH(O)(CONH2)]2} self-assemble via intermolecular amide hydrogen bonds to form a preserved two-dimensional layer in several tetraalkylammonium salts, [NR4]+ (R = Et, Pr and Bu), as well as in its sparteinium salt. The cation layers show various degrees of solvation in order to match the metric repeat, which is around 10 × 15 Å per two anions.
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The crystal structures of a new polymorph of dipotassium hydrogen citrate and potassium rubidium hydrogen citrate have been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques.