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September 2024 issue
Early view articles
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electron diffraction
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The structure of a CO2 reduction photocatalyst prototype, the first cis-dicarbonyl ruthenium(II) tetrapyrrole complex, has been determined by X-ray and electron diffraction to have an unprecedented seesaw-coordinated biladiene ligand.
crystallography in latin america
Review of computational simulations of the chalcopyrite structure, oxidations and interactions with collectors.
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The crystallographic analysis of two novel pyrroles is reported. A nitrosyl derivative revealed strong hydrogen-bond interactions and bifurcated halogen bonds that lead to interstitial voids.
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The sensitivity of atomic Hirshfeld surfaces is further validated through the evaluation of contacts of type M⋯H and through the variations in curvature for C—C bonds depending on the hybridization of the C atoms.
research papers
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Treating acetanilide with aqueous strong acids gives protonation at the amide O atom and a series of anhydrous hemi-protonated salt forms of this simple amide.
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The (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate (I·2H2O), in which one of the water molecules is disordered over two positions and each position exhibits occupational modulation, can be well refined in superspace, and in the average and supercell approximations. The occupational modulation of the disordered solvent water molecule results from the competition between the different hydrogen-bonding motifs associated with the two disorder positions of the water molecule.
B-IncStrDB reference: 13272ESbhTu
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A diiron end-on μ2-η1:η1-CN-bridged complex is obtained from a crystallization experiment of an open-chain iron–NHC complex. The cyanide appears to originate from the acetonitrile (MeCN) solvent by C—C bond cleavage or through carbon–hydrogen oxidation.
CCDC reference: 2326821
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In the title Cu2I2P2S2-type binuclear complex, Cu2I2TPP2TU2, TPP (triphenylphosphine) and TU (thiourea) adopt terminal coordinations, and the two CuI centres are bridged by two μ2-I ligands. After composite processing, the paper-based film based on the title complex exhibits obvious luminescence light-up sensing for pyridine and 4-methylpyridine.
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The crystallization conditions leading to the production of the title metal–organic complexes aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) bromide and chloride, along with the structural characterization, temperature-induced phase transition of the bromide congener, supramolecular analysis using Hirshfeld surfaces, and two-dimensional fingerprint plots, are reported. In both structures, intermolecular hydrogen bonding involving the zinc-bound water and pyridyl N atoms is a key interaction that underpins the three-dimensional supramolecular network.
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The role of secondary noncovalent interactions in the structures of a series of 2:1 cocrystals of ditopic halogen-bond donors and 4-(dimethylamino)pyridine is analyzed.
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The reaction of titanium(IV) chloride with sodium hexafluoroisopropoxide, carried out in hexafluoroisopropanol, produces titanium(IV) hexafluoroisopropoxide, which is a liquid at room temperature. Recrystallization from coordinating solvents, such as acetonitrile or tetrahydrofuran, results in the formation of bis-solvate complexes. These compounds are of interest as possible Ziegler–Natta polymerization catalysts.
CCDC reference: 2370983