Phenelzine sulfate crystallizes in the space group P21/c (#14) with a = 20.7418(15), b = 5.51507(5), c = 20.6038(11) Å, β = 109.5490(25)°, V = 2,221.06(9) Å3, and Z = 8 (Ẓ̣′ = 2) at 298 K. The crystal structure consists of supramolecular double layers of cations and anions parallel to the bc-plane. The inner portion of the layers consists of the charged parts of the cations and the anions, whereas the outer surfaces consist of phenyl rings, with van der Waals interactions between the layers. The sulfate anions stack along the c-axis. Each N–H acts as a donor to at least one sulfate O atom, and each O atom acts as an acceptor in at least one N–H···O hydrogen bond. 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 cariprazine dihydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cariprazine dihydrochloride crystallizes in space group P21/n (#14) with a = 27.26430(14), b = 7.29241(1), c = 12.80879(4) Å, β = 99.5963(2)°, V = 2511.038(8) Å3, and Z = 4 at 295 K. The crystal structure consists of layers of cations parallel to the bc-plane. The cations stack along the b-axis. Each H atom on the two protonated N atoms participates in a discrete N–H⋯Cl hydrogen bond. One Cl anion acts as an acceptor in two of these bonds, while the other Cl is an acceptor in only one bond. The result is to link the cations and anions into columns parallel to the b-axis. The powder pattern has been submitted to the 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®).

X-ray powder diffraction data, unit-cell parameters, and space group for the Lumateperone tosylate, C24H29FN3O⋅C7H7O3S, are reported [a = 15.5848(10) Å, b = 6.0700(4) Å, c = 31.3201(14) Å, β = 96.544(5)°, V = 2943.58 Å3, Z = 4, and space group C2]. In each case, all measured lines were indexed and were consistent with the corresponding space group. The single-crystal data of Lumateperone tosylate is also reported, respectively [a = 15.626(3) Å, b = 6.0806(10) Å, c = 31.415(5) Å, β = 96.609(7)°, V = 2965.1(8) Å3, Z = 4, and space group C2]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data with preferred orientation in the [002] direction (orientation coefficient = 0.75).

The crystal structure of givinostat hydrochloride monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Givinostat hydrochloride monohydrate Form I crystallizes in the space group P21 (#4) with a = 7.98657(17), b = 8.20633(10), c = 18.2406(6) Å, β = 98.1069(13)°, V = 1,183.55(4) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of cations and anions/water molecules parallel to the ab-plane. The cations stack along the a-axis, with the phenyl and naphthalene rings alternating in the stacks. Hydrogen bonds link the cations, anions, and water molecules in two-dimensional networks parallel to the ab-plane. The powder pattern has been submitted to the International Centre for Diffraction Data 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 Materials Science & Technology 2024 Conference & Exhibition took place in the David L. Lawrence Convention Center in Pittsburgh, Pennsylvania from October 6 to 9, 2024. Pittsburgh is known as “The City of Bridges” and “The Steel City” for its many bridges and former steel manufacturing base. The characteristic shape of downtown is a triangular region formed by the confluence of the Monongahela River and the Allegheny River, which merge to produce the Ohio River. In 2007, Pittsburgh was named “America’s Most Livable City” by Places Rated Almanac. This year, many conference attendees were fortunate to have hotel rooms with a spectacular view of the rivers and bridges.

Members of the International Centre for Diffraction Data, the world center for quality diffraction and related data, met 10–14 March 2025 for their Annual Spring Meetings. The event was held as a hybrid meeting, with many members traveling to ICDD Headquarters in Newtown Square, PA, USA, while others attended through the Zoom platform.

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 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®).