The leucite group structures are tetrahedrally coordinated silicate framework structures with some of the silicate framework cations partially replaced by divalent or trivalent cations. These structures have general formulae A2BSi5O12 and ACSi2O6, where A is a monovalent alkali metal cation, B is a divalent cation, and C is a trivalent cation. These leucites can have crystal structures in several different space groups, dependent on stoichiometry, synthesis conditions, and temperature. Phase transitions are known for temperature changes. This paper reports a high-temperature X-ray powder diffraction study on RbGaSi2O6, which shows a phase transition from I41/a tetragonal to Ia-3d bar on top of 3 cubic on heating from room temperature to 733 K. On cooling to room temperature, the crystal structure reverts to I41/a tetragonal.

The crystal structures of two arylcyclohexylamine derivatives – methoxmetamine·HCl (2-(3-methoxyphenyl)-2-(methylamino)cyclohexan-1-one hydrochloride, MMXE·HCl) and methoxetamine·HCl (2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one hydrochloride, MXE·HCl) – have been determined using laboratory X-ray powder diffraction data contained in the Powder Diffraction File™. MMXE·HCl and MXE·HCl exhibit anesthetic and sedative effects and have been illicitly used as recreational drugs due to their dissociative hallucinogenic and euphoriant effects. The structure determination of MMXE·HCl and MXE·HCl was carried out with DASH, and the Rietveld refinements were performed with TOPAS Academic in monoclinic unit cells. The parameters obtained for MMXE·HCl were a = 15.0429(5) Å, b = 14.0721(5) Å, c = 6.5716(2) Å, β = 90.9864(14)°, and V = 1,390.91(8) Å3, with Z = 4 and space group P21/n. The parameters obtained for MXE·HCl were a = 8.7772(5) Å, b = 9.9528(7) Å, c = 8.5841(6) Å, β = 100.276(3)°, and V = 737.86(8) Å3, with Z = 2 and space group P21. The structures were validated by dispersion-corrected DFT calculations. Hirshfeld surface analysis and fingerprint plots calculations are also reported.

The crystal structure of resmetirom heminonahydrate Form CSI has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Form CSI had been described previously as a dihydrate. Resmetirom heminonahydrate Form CSI crystallizes in space group P-1 (#2) with a = 11.3094(23), b = 15.158(6), c = 16.570(7) Å, α = 67.405(13), β = 74.425(7), γ = 69.526(7)°, V = 2,427.2(4) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of resmetirom molecules parallel to the bc-plane. These layers are separated by water-rich layers also parallel to the bc-plane. A strong N–H···O links the two resmetirom molecules. The equivalent amino group in the other molecule acts as a donor to a water molecule. A number of C–H···O and C–H···N hydrogen bonds also contribute to the lattice energy. Water molecules act as donors to both O and N in the resmetirom molecules. The structure is more complicated than a hydrogen-bonded framework of resmetirom molecules with water in the pores. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

CrFeCoNi high-entropy alloy (HEA) powder with an equimolar composition was produced via gas atomization and applied as a coating using the cold-spray technique. X-ray diffraction patterns were analyzed to characterize the microstructure of the raw HEA powder and cold-sprayed coatings using Rietveld refinement methods. The HEA powders exhibited a single-phase face-centered cubic crystal structure with a lattice parameter of 0.357349(1) nm, a low microstrain of 4.3(0.17) × 10−4, and a crystallite size of 225(8) nm, attributed to the rapid cooling during atomization. In contrast, the cold-sprayed coatings exhibited broadened diffraction peaks, with a reduced crystallite size of 67.9(1.2) nm and an increased microstrain of 2.2(0.23) × 10−3, showing crystallite size refinement and an increase in the density of crystalline defects due to severe plastic deformation during deposition. Additional microstructural analysis revealed texture in the {200} plane and intrinsic stacking fault probabilities increasing to 4.4(0.21) × 10−3. These findings highlight microstructural changes produced by the cold-spray process. This study provides valuable insights into optimizing cold-spray parameters and tailoring HEA properties for industrial applications.

The crystal structure of fluvoxamine hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fluvoxamine maleate crystallizes in space group P21/c (#14) with a = 21.6310(15), b = 5.3180(4), c = 19.5555(15) Å, β = 99.979(5)°, V = 2,215.48(25) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating double layers of cations and anions parallel to the bc-plane. Hydrogen bonds link the layers of anions and cations parallel to the bc-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P42212 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å3, and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all-trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of protriptyline hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Protriptyline hydrochloride crystallizes in space group P21/n (#14) with a = 10.10772(19), b = 32.0908(6), c = 10.45302(21) Å, β = 92.8748(10)°, V = 3,386.33(15) Å3, and Z = 8 at 298 K. The crystal structure contains the expected N–H···Cl hydrogen bonds, which link the cations and anions into crankshaft-shaped chains along the c-axis. The cations and the anions form layers parallel to the ac-plane, with van der Waals interactions between the layers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P21/a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å3, and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab-plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a- and b-axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

BaLa2Cu1−xBaxTi2O9 (x = 0.00, 0.15, and 0.30) ceramics were synthesized in polycrystalline form via the conventional solid-state reaction techniques in air. The crystal structure of the title compositions was characterized by room-temperature X-ray powder diffraction and analyzed using the Rietveld refinement method. All the compositions crystallize in the tetragonal symmetry of space group I4/mcm (No. 140) with cell volumes: 249.43(1) Å3 for x = 0.00, 249.42(1) Å3 for x = 0.15, and 250.05(1) Å3 for x = 0.30. The tilt system of the MO6 octahedra (M = Cu(Ba2)/Ti) corresponds to the notation a0a0c−. The MO6 octahedra share the corners via oxygen atoms in 3D. Along the c-axis, the octahedra are connected by O(1) atoms of (0, 0, 1/4) positions; while in the ab-plane, they are linked by O(2) atoms of (x, x + 1/2, 0) positions. The bond angle of M–O2–M is 168.6(7)° for x = 0.00, 168.6(6)° for x = 0.15, and 166.8(6)° for x = 0.30, whereas the bond angle of M–O1–M is constrained to be 180° by space group I4/mcm.

The crystal structure of a new form of racemic reboxetine mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Reboxetine mesylate crystallizes in space group P21/c (#14) with a = 14.3054(8), b = 18.0341(4), c = 16.7924(11) Å, β = 113.4470(17)°, V = 3,974.47(19) Å3, and Z = 8 at 298 K. The crystal structure consists of double columns of anions and cations along the a-axis. Strong N–H···O hydrogen bonds link the cations and anions into zig-zag chains along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of tafamidis has been independently resolved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tafamidis crystallizes in space group P21/c (#14) with a = 3.787093(6), b = 14.97910(4), c = 22.93751(7) Å, β = 90.92672(19)°, V = 1,301.012(4) Å3, and Z = 4 at 295 K. The crystal structure consists of stacks of molecules along the a-axis. The molecules are inclined to this axis; the mean plane is (−4, 2, 11). Strong centrosymmetric O–H⋅⋅⋅O hydrogen bonds exist between carboxylic acid groups. The molecules are linked along the b-axis by C–H⋅⋅⋅N hydrogen bonds. Two C–H⋅⋅⋅Cl hydrogen bonds also contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of cabotegravir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cabotegravir crystallizes in space group P21212 (#18) with a = 31.4706(11), b = 13.4934(3), c = 8.43811(12) Å, V = 3,583.201(18) Å3, and Z = 8 at 298 K. The crystal structure consists of stacks of roughly parallel molecules along the c-axis. The molecules form layers parallel to the bc-plane. O–H···O hydrogen bonds link one of the two independent molecules into chains along the b-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of repotrectinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Repotrectinib crystallizes in the space group P212121 (#19) with a = 9.27406(5), b = 11.60810(8), c = 15.63623(8) Å, V = 1,683.306(20) Å3, and Z = 4 at 298 K. The crystal structure consists of stacks of V-shaped molecules along the b-axis. One amino group acts as a donor to the carbonyl group to link the molecules into chains along the a-axis with a graph set C1,1(8). The second amino group forms two intramolecular hydrogen bonds. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of palovarotene has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Palovarotene crystallizes in the space group P-1 (#2) with a = 10.2914(4), b = 11.8318(7), c = 11.9210(5) Å, α = 66.2327(11), β = 82.5032(9), γ = 65.3772(9)°, V = 1,206.442(28) Å3, and Z = 2 at 298 K. The crystal structure consists of chains of O–H···N hydrogen-bonded palovarotene molecules along the <0,−1,1 > axis; the graph set is C1,1(14). The powder pattern has been submitted to the International Centre for Diffraction Data® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of delamanid has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Solution and refinement of the structure presented significant difficulties, and the result should be considered proposed or approximate. Delamanid crystallizes in the space group P212121 (#19) with a = 67.3701(18), b = 12.86400(9), c = 5.65187(12) Å, V = 4,898.19(14) Å3, and Z = 8 at 295 K. There are two independent delamanid molecules, with different conformations, which are essentially identical in energy. The crystal structure consists of layers of delamanid molecules perpendicular to the a-axis. The imidazooxazole ring systems stack along the b-axis, and the trifluoromethyl groups make up the boundaries of the corrugated layers. There are no classical hydrogen bonds in the crystal structure. Eight C–H···O and one C–H···N hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å3, and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab-plane. These layers stack along the short b-axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

This work reports the X-ray powder diffraction (XRPD) data recorded at room temperature (293 K) of dibromidodioxido-[(4,4′-di-tert-butyl)-2,2′-bipyridine]molybdenum(VI). The analysis of the powder diffraction pattern led to an orthorhombic united cell with parameters a = 17.9205(23) Å, b = 13.4451(16) Å, c = 18.1514(19) Å, V = 4,373.5(11) Å3, and values of Z = 8 and Z’ = 2. The crystal structure of this material corresponds to the structure of entry IFUJEC of the Cambridge Structural Database (CSD), determined at 90 K. The excellent Rietveld refinement, carried out with General Structure and Analysis Software II (GSAS-II), showed the single-phase nature of the material and the good quality of the data. This material was also characterized by elemental analysis, UV–vis, Fourier transform infrared spectroscopy (FTIR), and proton nuclear magnetic resonance (1H-NMR) techniques.

The crystal structure of anisomycin, C14H19NO4, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density theory functional techniques. Anisomycin crystallizes in the space group P212121 (#19) with a = 5.80382(4), b = 8.58149(6), c = 28.63508(26) Å, V = 1,426.183(27) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of anisomycin molecules parallel to the ab-plane. The molecules form zig-zag chains of N–H···O and O–H···N hydrogen bonds along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of ethynodiol diacetate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Ethynodiol diacetate crystallizes in space group P21 (#4) with a = 17.4055(12), b = 7.25631(17), c = 19.6008(14) Å, β = 116.2471(23)°, V = 2,220.33(13) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating layers of the two independent molecules parallel to the (101) plane. The molecules do not interact strongly with each other, as reflected by the low density of 1.150 g/cm3. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).