Ahead of Publication / Just Accepted

The structure of La x Sr 1-x TiO 3 single-phase perovskites (0.10 ≤  x  ≤ 0.30) was studied using synchrotron X-ray Powder Diffraction for Rietveld and Pair Distribution Function analysis. Electron Spin Resonance and X-ray Raman Scattering Spectroscopy confirmed that Sr substitution by La is charge compensated via electron injection into the conduction band. High-resolution diffraction (110–490 K) revealed phase transitions to a tetragonal phase with antiferrodistortive tilting ( a 0 a 0 c - , in Glazer notation). Fitting the Ginzburg-Landau mean field equation indicated a transition regime between second-order and tricritical. The critical temperature (T C ) and tilt order parameter ( Φ 0 ) increase with La content up to x = 0.20, then decrease at x = 0.30. This non-monotonic behavior reflects an emerging local symmetry lowering toward Cmcm , supported by increased octahedral tilting and Bond Valence Sum analysis. The enhanced tilting offsets compensate for reduced thermal contraction of Ti 3+ -rich TiO 6 octahedra below T C .

Two new metal-organic frameworks based on 2,2′-bipyridine-5,5′-dicarboxylate and lanthanide (Ln) metal ions were prepared under solvothermal conditions, using HCl as a modulator. JMS-8 and JMS-9 MOFs ([Ln(bpdc) 3 (dmf)(H 2 O) 3· 5dmf·1.5H 2 O] n ) crystallised in a triclinic system with space group P 1 ̅ $̅{1}$ . The MOFs have rod SBUs that grow along the b -axis. The linkers connect the SBUs along the a -axis and c -axis giving a 3D network structure. The packing diagrams show large pores as viewed on the a -axis and smaller pores which can be viewed on the c -axis. The MOFs exhibit good thermal and chemical stability. Gas sorption studies revealed low surface areas and poor CO 2 adsorption capacity.

Three novel Ln(III) polymers based on a same semi-rigid tetracarboxylic acid H 4 BTMIPA (5,5′-methylenebis(2,4,6-trimethylisophthalic acid)), namely [Gd(HBTMIPA)(H 2 O) 2 OH]H 2 O (1), [H 2 N(CH 3 ) 2 ][Gd(H 2 O) 2 (BTMIPA)]2H 2 O(2), [H 2 N(CH 3 ) 2 ][Sm(H 2 O) 2 (BTMIPA)]2H 2 O(3) (H 4 BTMIPA=(5,5′-methylenebis (2,4,6-trimethylisophthalic acid)) were synthesized by regulating the preparation method and metal center. All three complexes feature a nine-coordinate metal center but exhibit distinct structures. Complex 1, obtained via biphasic solvothermal reaction, is constructed by HBTMIPA ligands linking three Gd 3+ ions through chelating carboxylate groups, forming 1D wavy chains. These chains further assemble into 2D layers and eventually a 3D supramolecular structure with helical characteristics via hydrogen bonds. Complex 2 and 3 are isostructural which prepared by solvothermal reaction, form 3D supramolecular structures with 1D channels. Their IR spectra, PXRD, thermal stability and photoluminescence properties were investigated. This work demonstrates that the biphasic solvothermal method enables the generation of novel frameworks with unique structures, providing insights for developing new Ln-MOFs.

X-Area is the uniquely versatile software suite connected to STOE single crystal diffractometers. Its abilities range from maintaining and steering the diffractometer itself to the reduction of measured data. In the following we will give a general overview of X-Area’s features and provide insight into specific software parts. For indexing and integration, X-Area offers in each case one program supporting more detailed configuration options and one application emphasizing automation. Furthermore, we will discuss the scaling and diagnosis tools available, which provide deeper insight into the collected X-ray data, therefore allowing for a better informed choice of data treatment. Everything is rounded off with an example of measurement results with a standard nickel salen crystal.

Three novel phosphor/thiophosphor-amides, [(5-CH 3 )- 2 Py-NH] 2 [C 6 H 11 (CH 3 )N]P(X) (X = O ( 1 ) and S ( 2 )) and [(5-CH 3 )- 2 Py-NH]P(O)[OCH 2 C(CH 3 ) 2 CH 2 O] ( 3 ), were synthesized and characterized by FT-IR and 1 H/ 13 C/ 31 P-NMR spectroscopy. The structures of 1 and 3 were determined by using single-crystal X-ray diffraction (SC-XRD) crystallography which reveals both compounds to crystallize in monoclinic space groups ( P 2 1 / c and P 2 1 / n , respectively). A crystal packing analysis shows that neighbouring molecules are connected together via N–H⋯O═P hydrogen bonds forming one-dimensional chains. A Hirshfeld surface analysis indicates that crystal packing is dominated by H⋯H, H⋯O/O⋯H, H⋯C/C⋯H, and H⋯N/N⋯H contacts, with O⋯H/H⋯O interactions including the classical N–H⋯O═P hydrogen bonds being particularly favored. Phosphor/thiophosphor-amide derivatives are emerging as promising scaffolds for targeting key enzymes of acetylcholinesterase (1EEA, 5FPP) and urease (2UBP, 4GY7). Molecular docking revealed favorable binding affinities (up to −10.3 kcal/mol for 1 with 1EEA), with compounds 1 and 2 generally exhibiting stronger predicted interactions than compound 3 . Key stabilizing interactions involve phosphoryl/thiophosphoryl groups and pyridine rings. Redocking of co-crystallized ligands with RMSD assessment confirmed the reliability of the docking protocol. While these results do not provide definitive evidence of inhibitory potency, they support further computational refinement and experimental evaluation, highlighting the potential of these derivatives as enzyme-interacting agents with biomedical relevance.