Five new derivatives of N-(ω-hydroxyalkyl)-4-chlorophenoxyacetamide [namely, 2-(4-chlorophenoxy)-N-(2-hydroxyethyl) acetamide, 2-(4-chlorophenoxy)-N-(3-hydroxypropyl) acetamide, 2-(4-chlorophenoxy)-N-[1-(hydroxymethyl) propyl] acetamide, 2-(4-chlorophenoxy)-N-(2-hydroxy-1,1-dimethylethyl) acetamide, and 2-(4-chlorophenoxy)-N-{2-[(2-hydroxyethyl) amino] ethyl} acetamide] and one 2-(4-chlorophenoxy) acetohydrazide have been characterized by X-ray powder diffraction. These organic compounds are potential pesticides. New diffraction data including experimental and calculated 2θ peaks positions, values of d, experimental relative peak intensities, and Miller indices as well as unit-cell parameters are reported.

Ternary Al-Cu-W alloys were investigated. The previously reported Al3Ti-type phase (space group I4/mmm) with the average composition Al67Cu11.5W21.5 was found to have a=3.7296(4) Å and c=8.3797(10) Å. The ternary phase forming around Al67Cu21W12 has a hexagonal structure with a=8.6594(13) Å and c=15.2677(21) Å.

X-ray reference powder patterns and crystal structures have been determined for a series of titanium- and cobalt-containing layered alkaline-earth compounds with nominal formula (Bax Sr1−x )Ti6Co6O19 (x = 0.2, 0.4, 0.6, 0.8). Structural isomorphism of the title compounds with the hexagonal ferrite BaFe12O19 and magnetoplumbite (PbFe12O19), was confirmed. The (Bax Sr1−x )Ti6Co6O19 series crystallize in the space group of P63 /mmc (No. 194) and Z = 2. The lattice parameters range from a = 5.90729(6) Å, c = 23.2378(3) Å, and V = 702.27(2) Å3 for x = 0.2 to a = 5.914 93(9), c = 23.3391(5) Å, and V = 707.15(2) Å3 with x = 0.8. The structure consists of alternating spinel S-block and R-blocks. The tetrahedral sites within the spinel S-blocks are occupied with only Co2+, while Ti4+ is mainly located in the octahedral sites of the spinel S-blocks and in the face-sharing octahedral site of the R-blocks. A bipyramidal mixed Co/Ti site was confirmed in the R-block of the structure. Powder X-ray diffraction patterns of this series of compounds have been submitted to be included in the Powder Diffraction File.

The powder diffraction pattern for p-Iodotoluene C7H7I at 293 K (P212121, No. 19, Z = 4) is given. The cell parameters found are a = 16.484(2) Å, b = 7.444(2) Å, c = 6.108(l) Å.

Accurate powder diffraction data for the superconducting phase TlBa2Ca2Cu3O9−δ have been obtained. This phase crystallizes in a tetragonal unit cell, with space group P4/mmm. Cell refinement of our material resulted in a tetragonal unit cell with a=3.8453(8)Å and c = 15.909(4)Å. These diffraction data improve on data currently present in the powder diffraction file. Our experimental data also agree with calculated diffraction patterns obtained from published atom positions.

X-ray powder diffraction data, unit-cell parameters, and space group for 17- hydroxy-16-methyl-9,11-epoxypregna-1,4,6-triene-3,20-dione, C22H26O4, are reported [ a = 18.435(1) Å, b = 12.269(3) Å, c = 8.251(5) Å, α = 90°, β = 90°, γ = 90°, unit-cell volume V = 1866.43 Å3, Z = 4, ρcal = 1.261 g cm−3 and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed.

The (Ag,Pd)22Se6 phase was synthesized from individual elements by silica glass tube technique and structurally characterized from powder X-ray diffraction data. The (Ag,Pd)22Se6 phase crystallizes in Fm$\overline3$m symmetry, unit-cell parameters: a = 12.3169(2) Å, V = 1862.55(5) Å3, Z = 4, and Dc = 10.01 g/cm3. The crystal structure of the (Ag,Pd)22Se6 phase represents a stuffed 3a.3a.3a superstructure of the Pd structure (fcc), where only 4 from 108 available octahedral holes are occupied. Its crystal structure is related to the Cr23C6 structure type.

Apixaban (Eliquis®) is a novel oral pyrazole-based direct FXa inhibitor. The title compound is an intermediate in the synthesis of the anticoagulant, Apixaban. X-ray powder diffraction data for the title compound, are reported [a = 9.511(5) Å, b = 18.539(2) Å, c = 5.645(3) Å, α = 90°, β = 101.813(1)°, γ = 90°, unit-cell volume V = 974.28 Å3, Z = 2, ρcal = 1.336 g cm−3, and space group P2]. All measured lines were indexed and are consistent with the P2 space group. No detectable impurities were observed.

Methods of chemical preparation and crystallographic data are reported for two new condensed phosphates: a polyphosphate of nickel and cesium, NiCs4(PO3)6, and a cyclotriphosphate of nickel and potassium, NiK4(P3O9)2. NiCs4(PO3)6 is rhombohedral with the following unit-cell dimensions: a=b=11.602(1) Å, c=9.078(1) Å, space group P−31c, V=1058.24(1) Å3, and Z=2. NiK4(P3O9)2 is triclinic with the following unit-cell dimensions: a=6.143(8) Å, b=6.80(1) Å, c=12.80(3) Å, α=102.8(3)°, β=89.7(2)°, γ=66.03(7)°, space group P−1, V=473.56(3) Å3, and Z=1.

X-ray powder data originally published for innelite—Na2Ba3(Ba, K, Mn)(Ca, Na)Ti(TiO2)2[Si2O7]2(SO4)2—were erroneously those of catapleiite. The new data reported here are compared with powder data calculated from the published structure. The cell is triclinic (space group P1, Z=1), a=14.71(1) Å, b=7.115(7) Å, c=5.379(4) Å, α=90.02(7)°, β=94.68(8)°, γ=98.43(9)°, V=555.0(6) Å3, F30=5.2(0.053,109).

Two-phase polycrystalline powder mixtures of YBa2Cu3O7−δ (YBCO) and xBaCuO2 (x=0, 0.05, 0.1, 0.2, and 0.3) were prepared by solid reaction. The Rietveld refinements of X-ray powder diffraction data show that BaCuO2 addition was successfully produced in superconductor YBCO and the unit-cell parameters of YBCO reach a maximum at x=0.05. The critical current density (Jc) also reaches a maximum at x=0.05 and then decreases sharply with increasing amount of BaCuO2. The change of Jc as a function of x was found to be similar to those of the unit-cell parameters. The characteristic behavior of Jc may come from the structure-parameter change of YBCO caused by BaCuO2 addition.

Chromite grains in ores from the Great Dyke, Zimbabwe, exhibit varying degrees of shearing when viewed by optical microscopy. High resolution diffraction data revealed that line broadening from powder samples of sheared chromites is largely due to two or more spinel phases with slightly different cell parameters, the number of phases increasing with the degree of shearing. The dominant or “parent” phase, with parameters ranging from 8.3123(2) to 8.2676(2) Å, constitutes 57% to 76% of most samples. The cell parameters of secondary phases are generally less than that of the parent phase by δa/a0 in the range −1.3 to −4.0×10−3, the difference again tending to increase with shearing. Most reflections for the parent phase are relatively sharp whereas those for the secondary phases exhibit line broadening that could be analyzed in terms of crystallike (domain) size and rms strain. The crystallite diameters, assuming spherical particles, are relatively large for the parent phases [260(2)–100(5) nm], while those for the secondary phases range from 165(70) to 70(25) nm. The rms strain is not large for any sample and is negligible or small for the unsheared and weakly sheared material. The microstrain in secondary phases is greater than that in the parent phase and tends to increase with shearing, the maximum rms strain being 1.6(3)×10−3. Two new forms of chromite in highly sheared material are reported, one with a slight (0.33%) tetragonal distortion and the other with a cell parameter of 17.561(2) Å, greater than that of normal spinel chromites by a factor of about 3/√2, and a lowering of symmetry from Fd3¯m to Fm3¯m. Changes in chemical composition, indicated by a range in cell parameter, are attributed to tectonics that affected much of the Great Dyke. The strain is partitioned between failure by brittle deformation of the chromite grains and stress-induced cation migration leading to cells with slightly different composition.

X-ray powder diffraction data, unit-cell parameters, and space group for deferasirox, C21H15N3O4, are reported [a = 8.821(7) Å, b = 26.798(2) Å, c = 7.540(4) Å, α = 90°, β = 94.655(2)°, γ = 90°, unit-cell volume V = 1776.7(3) Å3, Z = 4, ρcal = 1.396 g cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.