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.

The third edition of the To.Sca.Lake Summer School, co-sponsored by ICDD, was organized on the Como Lake shore in Northern Italy, and has seen the participation of more than 50 attendees from four different continents. The main topic was Total Scattering Analysis in the real and reciprocal spaces (by the Pair Distribution Function and the Debye Scattering Equation approaches, respectively). with additional contributions on Small Angle X-ray Scattering and Light Scattering methods, the latter proposed in the static and dynamic modes.

The α-aminonitrile, 2-morpholino-2-(3,4,5-trimethoxyphenyl)acetonitrile (C15H20N2O4), was prepared through a silica sulfuric acid-catalyzed Strecker reaction between 3,4,5-trimethoxybenzaldehyde, morpholine, and two different cyanide sources. Molecular characterization was performed by Fourier transform infrared spectroscopy, gas chromatography–mass spectrometry, (1H, 13C – mono and bidimensional) nuclear magnetic resonance; crystallographic characterization was completed by X-ray powder diffraction of polycrystalline samples. The title compounds crystallized in a monoclinic system and unit-cell parameters are reported [a = 13.904(2), b = 5.1696(6), c = 21.628(3) Å, β = 104.31(1)°, unit-cell volume V = 1506.3(3) Å3, Z = 4]. All measured lines were indexed with the P21/a (No. 14) space group.

It was seen during the phase relation studies on the CeO2–YO1.5 system that the ceria is able to accommodate a large anion deficiency caused by aliovalent substitution. A neutron powder diffraction study has been carried out at room temperature for the titled solid solution, Ce1−xYxO2−x/2 with x=0.32, which is an anion-deficient variant of the ideal fluorite structure. The structure has been found to be face centered cubic. No superlattice reflections have been observed indicating that the vacancies occupy the random positions in this highly defective solid solution. The bond distances and angles are also being reported.

Observed and calculated X-ray powder diffraction data are given for cis-[bis (7,9 dimethylhypoxanthine) (ethylene diamine) platinum (II)] dihexafluorophosphate. The paper details how the powder data were obtained with CrKα1radiation and how the quality rating of the pattern was assessed with respect to unique indexing and with regard to the agreement between calculated and observed relative intensities.

Methods of chemical preparation and crystal data are reported for four new condensed phosphates: two hydrated cyclotriphosphates with a general formula SrMIP3O9⋅3H2O (MI=K+,Tl+) and their corresponding anhydrous cyclotriphosphates SrMIP3O9 (MI=K+,Tl+). The two hydrated condensed phosphates, SrKP3O9⋅3H2O and SrTlP3O9⋅3H2O, belong to previously investigated structure types. SrKP3O9⋅3H2O and SrTlP3O9⋅3H2O are orthorhombic, Z=4, space group Pnma, with respectively the following unit-cell dimensions: a=9.082(2) Å, b=8.133(2) Å, c=15.009(2) Å, M(20)=49, F(25)=61(0.0052;79) and a=9.115(7) Å, b=8.139(7) Å, c=15.221(2) Å, M(20)=285, F(30)=522(0.000 411;140). SrKP3O9 and SrTlP3O9 are monoclinic, space group P21/m or P21, Z=4, with, respectively, the following unit-cell dimensions: a=14.957(1) Å, b=8.372(1) Å, c=7.909(1) Å, β=102.27(1)°, M(20)=81, F(24)=95(0.000 025;92) and a=14.544(2) Å, b=8.639(1) Å, c=7.727(1) Å, β=102.05(1)°, M(20)=66, F(30)=78(0.003 098;125).

Our X-ray powder diffraction data determine that UTeO4 has an orthorhombic unit cell with parameters: a=10.115±0.003 Å, b=10.706±0.002 Å, c=7.833±0.002 Å, and v=848±0.40 (Å)3, i.e., the cell volume twice as large as that of UTeO5. IR spectral studies show that UTeO4 and UTeO5 have almost an identical molecular symmetry. In UTeO4, the effective environment of U and Te remains nearly the same as in UTeO5 and the UO2 group is noncentrosymmetric and nonlinear with little or no interaction with equatorial oxygen. Frequencies of the characteristic stretching bands of UTeO4 are (cm−1): νas (O=U=O)=945, νs (O=U=O)=880, νs (Te–O)eq=818, νas (Te–O)eq=749, νas (Te–O)ax=649, νs (Te–O)ax=561.

Capecitabine (Xeloda) is a chemotherapy drug used to treat breast, gastric, and colorectal cancers. Commercial capecitabine crystallizes in the orthorhombic space group P212121 (#19) with a = 5.20587(3), b = 9.52324(4), c = 34.79574(21) Å, V = 1725.062(12) Å3, and Z = 4. A reduced cell search in the Cambridge Structural Database (Groom C. R., Bruno, I. J., Lightfoot, M. P., and Ward, S. C. (2016) Crystallogr. Sect. B: Struct. Sci., Cryst. Eng. Mater.72, 171–179) yielded three previous structure determinations (Rohlicek, J., Husak, M., Gavenda, A., Jegorov, A., Kratochvil, B., and Fitch, A. (2016). Acta Cryst. Sect. E: Crystallgr. Commun.72, 879–880, BOVDUM; Malińska, M., Krzeczyński, P., Czerniec-Michalik, E., Trzcińska, K., Cmoch, P., Kutner, A., and Woźniak, K. (2014). J. Pharm. Sci.103, 587–593, BOVDUM01 and BOVDUM02), using synchrotron powder data and later single crystal data at two temperatures. In this work, the sample was ordered from United States Pharmacopeial Convention (lot # G0J205), and analyzed as-received. The room temperature (295 K) crystal structure was refined using synchrotron (λ = 0.413914 Å) powder diffraction data, density functional theory (DFT), and Rietveld refinement techniques. Hydrogen positions were included as part of the structure, and were re-calculated during the refinement. The diffraction data were collected on a beamline 11-BM at the Advanced Photon Source, Argonne National Laboratory and the powder X-ray diffraction pattern of the compound is provided. The agreement of the Rietveld-refined and DFT-optimized structures is poorest in the pentyl side chain, consistent with the disorder observed previously.