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Five novel crystals of acotiamide hydrochloride (AH) with solvates dimethyl formide (DMF), dimethyl sulfoxide (DMSO), ethyl acetate (EA) and water (W) [1AH-1W-1DMF, 1AH-1DMSO-I, 1AH-1DMSO-II, 1AH-1W-1DMSO and 2AH-2DMSO-1EA] were characterized using single-crystal X-ray diffraction, powder X-ray diffraction, thermal analysis and Fourier transform infrared spectroscopy. The five crystals can be divided into four distinct structural types based on analysis of their similarities; 1AH-1W-1DMF and 1AH-1W-1DMSO are isostructural. The benzene rings in 1AH-1DMSO-I, 1AH-1DMSO-II and 2AH-2DMSO-1EA can rotate 180°, and the intramolecular hydrogen bond changes from an OH...C=O bond to an NH...OH bond relative to what is seen in 1AH-1W-1DMF and 1AH-1W-1DMSO. Phase transformation experiments show that a humidity-induced phase transformation is closely tied to moisture content.The Cambridge Structural Database (CSD) currently contains over 400 000 transition-metal-containing entries, however many entries still lack curated oxidation-state assignments. Surveying and editing the remaining entries would be far too resource- and time-intensive to be carried out manually. Here, a highly reliable automated workflow for oxidation-state assignment in transition-metal coordination complexes via CSD Python API (application programming interface) scripts is presented. The strengths and limitations of the bond-valence sum (BVS) method are discussed and the use of complementary methods for improved assignment confidence is explored. In total, four complementary techniques have been implemented in this study. The resulting workflow overcomes the limitations of the BVS approach, widening the applicability of an automated procedure to more CSD entries. Assignments are successful for 99% of the cases where a high consensus between different methodologies is observed. Out of a total number of 54 999 unique metal atoms in a test dataset, the procedure yielded the correct oxidation state in 47 072 (86%) of cases.Anatase TiO2 (a-TiO2) nanocrystals are vital in catalytic applications both as catalysts (e.g. photodegradation) and as a carrier material (e.g. NOx removal from exhaust). The synthesis of a-TiO2 nanocrystals and their properties have been heavily scrutinized, but there exists a clear gap between the scientific literature, and the scale and price expectation of industrial application. Here it is demonstrated that the industrially most attractive Ti precursor, titanyl sulfate (TiOSO4), can be combined with the green, scalable and fast supercritical flow method to produce phase pure and highly crystalline a-TiO2 nanoparticles with high specific surface area. Control of the nanocrystal morphology is important since it is known that certain facets substantially promote catalytic activity. It is, however, in itself challenging to determine nanocrystal morphology to provide a rational basis for the synthesis control. Here we advocate the use of advanced Rietveld refinement of powder X-ray diffraction data including anisotropic size broadening models in aiding to establish the sample three-dimensional morphology. This relatively quick and robust method assists in overcoming the often encountered ambiguity inherent in two-dimensional to three-dimensional reconstruction of selected particle morphologies with transmission electron microscopy and tomography techniques.The synthesis, growth from solutions and structure of crystals of a new linear thiophene-phenylene co-oligomer with a central benzothiadiazole fragment with a conjugated core, (TMS-2T-Ph)2-BTD, are presented. Single-crystal samples in the form of needles with a length of up to 7 mm were grown and their crystal structure was determined at 85 K and 293 K using single-crystal X-ray diffraction. The conformational differences between the crystal structures are insignificant. The parameters of melting and liquid crystalline phase transitions of (TMS-2T-Ph)2-BTD were established using differential scanning calorimetry and the thermal stability of the crystals was investigated using thermogravimetric analysis. The optical absorption and photoluminescence spectra of the solutions and crystals of (TMS-2T-Ph)2-BTD were obtained, and the kinetics of their photodegradation under the action of UV radiation were studied.Hodgesmithite, ideally (Cu,Zn)6Zn(SO4)2(OH)10·3H2O, is a new copper zinc sulfate mineral from the Block 14 Opencut, Broken Hill, New South Wales, Australia. Electron microprobe analysis provided the empirical formula Cu4.84,Zn2.16,Cd0.04[(SO4)1.89,(SiO4)0.12]2.01(OH)9.82·3.15H2O based on 21 oxygen atoms per formula unit. Hodgesmithite is trigonal, space group P3, with a = 8.1905 (12), c = 7.0990 (14) Å, V = 412.43 (12) Å3 and Z = 1. The crystal structure of hodgesmithite, R1 = 0.0272 for 5145 reflections with Fo > 4σ(Fo) measured with synchrotron X-ray radiation (λ = 0.71080 Å), contains interrupted sheets of edge-sharing Cu(O,OH)6 octahedra in the (001) plane. Every seventh octahedral site is vacant and capped by a ZnO4 tetrahedron and an SO4 tetrahedron which are attached to the sheet above and below this position. The sheets are additionally decorated on one side by SO4 tetrahedra that share a vertex incident to three Cu-O(apical) bonds. https://www.selleckchem.com/products/BafilomycinA1.html Interstitial H2O groups lie between the sheets. ZnO4 tetrahedra share vertices with SO4 tetrahedra from the adjacent sheet to provide linkage between the sheets in the c direction.Bifunctional ligands containing both carboxylic and sulfonate groups can adopt versatile coordination modes to produce novel metal-organic frameworks (MOFs) with high-dimensional networks and interesting topologies. Using 2,2'-disulfonylbiphenyl-4,4'-dicarboxylic acid (H4L) as a linker and 4,4'-bipyridine (4,4'-bpy) as a co-ligand, two novel 3D CuII MOFs, [Cu2(L)(4,4'-bpy)2.5(H2O)]·1.7H2On, (1), and [Cu2(L)(4,4'-bpy)2]·DMA·3H2On, (2), have been synthesized and structurally characterized by X-ray crystallography (DMA is N,N-dimethylacetamide). MOF (1) shows an unprecedented trinodal 4,4,5-connected topology network with the Schläfli symbol (4.62.73)(43.65.7.8)(6.73.8.10), while MOF (2) indicates a binodal 4,6-connected fsc network with the Schläfli symbol (44.610.8)(44.62). MOFs (1) and (2) were further characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction and thermogravimetric analysis. MOF (1) shows a high water and chemical stability. The proton conductivity of (1) and CO2 adsorption of (2) were also investigated.
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