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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).

X-ray powder diffraction data, unit-cell parameters, and space group for ruxolitinib are reported [a = 8.7211(5) Å, b = 19.6157(15) Å, c = 18.9645(10) Å, β = 90.903(6)°, unit-cell volume V = 3243.85 Å3, Z = 8, and space group P21]. All measured lines were indexed and are consistent with the corresponding space group. No detectable impurities were observed. The single-crystal data of ruxolitinib are also reported [space group P21, a = 8.7110(2) Å, b = 19.5857(4) Å, c = 18.9372(4) Å, β = 90.8570(10)°, unit-cell volume V = 3230.53(10) Å3, Z = 8]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.

The lattice parameters and the crystal and magnetic structures of Fe2SiO4 have been determined from 10 K to 1453 K by high-resolution time-of-flight neutron powder diffraction. Fe2SiO4 undergoes two antiferromagnetic phase transformations on cooling from room temperature: the first, at 65.4 K, is to a collinear antiferromagnet with moments on two symmetry-independent Fe ions; the second transition, at ∼23 K, is to a structure in which the moments on one of the sets of Fe ions (those on the 'M1 site') become canted. The magnetic unit cell is identical to the crystallographic (chemical) unit cell and the space group remains Pbnm throughout. The magnetic structures have been refined and the results found to be in good agreement with previous studies; however, we have determined the spontaneous magnetostrictive strains, which have not been reported previously. In the paramagnetic phase of Fe2SiO4, at temperatures of 70 K and above, we find that the temperature dependence of the linear thermal expansion coefficient of the b axis takes an unusual form. In contrast to the behaviour of the expansion coefficients of the unit-cell volume and of the a and c axes, which show the expected reduction in magnitude below ∼300 K, that of the b axis remains almost constant between ∼70 K and 1000 K.

The room-temperature X-ray powder diffraction data for bosentan monohydrate, an API used in the treatment of pulmonary arterial hypertension, is presented. Bosentan monohydrate is monoclinic, P21/c (No. 14), with unit cell parameters a = 12.4520(7) Å, b = 15.110(1) Å, c = 15.0849(9) Å, β = 95.119(5)°, V = 2827.0(3) Å3, Z = 4. All the diffraction maxima recorded were indexed and are consistent with the P21/c space group. The crystal structure of this material corresponds to the phase associated with Cambridge Structural Database entry NEQHEY, which was determined at 123 K. The successful Rietveld refinement, carried out with TOPAS-Academic, showed the single-phase nature of the material and the good quality of the data. A comprehensive analysis of intra- and intermolecular interactions corroborates that the structure is dominated by extensive hydrogen bonding, accompanied by C▬H⋯π and π⋯π interactions. Hirshfeld surface analysis and fingerprint plots indicate that the most important interactions are H⋯H and O⋯H/H⋯O in bosentan and the water molecule and C⋯H/H⋯C interactions in bosentan.

The dehydration reactions of minerals in subduction zones strongly control geological processes, such as arc volcanism, earthquakes, serpentinization, or geochemical transport of incompatible elements. In aluminum-bearing systems, chlorite is considered the most important hydrous phase at the top of the subducting plate, and significant amount of water is released after its decomposition. However, the dehydration mechanism is not fully understood, and additional hydrates are stabilized by the presence of Al beyond the stability field of chlorite. We applied here a cutting-edge analytical approach to characterize the experimental rocks synthesized at the high pressures and temperatures matching with deep subduction conditions in the upper mantle. Fast electron diffraction tomography and high-resolution synchrotron X-ray diffraction allowed the identification and the successful structure solution of two new hydrous phases formed as dehydration product of chlorite. The 11.5 Å phase, Mg6Al(OH)7(SiO4)2, is a hydrous layer structure. It presents incomplete tetrahedral sheets and face-sharing magnesium and aluminum octahedra. The structure has a higher Mg/Si ratio compared to chlorite, and a significantly higher density (ρ0=2.93 g/cm3) and bulk modulus [K0=108.3(8) GPa], and it incorporates 13 wt% of water. The HySo phase, Mg3Al(OH)3(Si2O7), is a dense layered sorosilicate, [ρ0=3.13 g/cm3 and K0=120.6(6) GPa] with an average water content of 8.5 wt%. These phases indicate that water release process is highly complex, and may proceed with multistep dehydration, involving these layer structures whose features well match the high-shear zones present at the slab-mantle wedge interface.

We investigated, by scanning and transmission electron microscopy (SEM, TEM), wavelength- and energy-dispersive spectroscopy (WDS, EDS), and electron diffraction tomography (EDT), several (Y-REE-U-Th)-(Nb-Ta-Ti) oxides from the Garnet Codera dike pegmatite (Central Italian Alps). These oxides have compositions in the samarskite-(Y) field and yield an amorphous response from the single-crystal X-ray diffractometer. Backscattered electron images reveal that the samples are zoned with major substitutions involving (U+Th) with respect to (Y+REE). At the TEM scale, the samples show a continuous range of variability both in terms of composition and in radiation damage, and the amount of radiation damage is directly correlated with the U-content. Areas with high U-content and highly damaged show crystalline, randomly oriented nanoparticles that are interpreted as decomposition products of the metamictization process. On the other hand, areas with lower U-content and radiation dose contained within 0.7×1016 α-event/mg, although severely damaged, still preserve single-crystal appearance. Such areas, noticeably consisting of relicts of the original samarskite structure, were deeply investigated by electron diffraction techniques. Surprisingly, the retrieved crystal structure of untreated samarskite is consistent with aeschynite and not with ixiolite (or columbite), as believed so far after X-ray diffraction experiments on annealed samples. In particular, the resolved structure is a niobioaeschynite-(Y), with Pnma space group, cell parameters a = 10.804(1), b = 7.680(1), c = 5.103(1) A, and composition (Y0.53Fe0.22Ca0.10U0.09Mn0.07)Σ=1(Nb1.07Ti0.47Fe0.34 Ta0.07W0.06)Σ=2O6 If this finding can be confirmed and extended to the other members of the group [namely samarskite-(Yb), calciosamarskite, and ishikawaite], then the samarskite mineral group should be considered no longer as an independent mineral group but as part of the aeschynite group of minerals.It is finally suggested that the rare crystalline sub-micrometric ixiolite domains, occasionally spotted in the sample by TEM, or the nanoparticles detected in highly metamict areas interpreted as decomposition product of the metamictization process, which may have in fact the ixiolite structure, act as seeds during annealing, leading to the detection of ixiolite peaks in the X-ray powder diffractograms.

X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å3, Z = 2, and space group P-1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å3, Z = 4, and space group P21/c] and [a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å3, Z = 2, and space group P-1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.

We report the first natural occurrence and single-crystal X-ray diffraction study of the Fe-analog of wadsleyite [a = 5.7485(4), b = 11.5761(9), c = 8.3630(7) Å, V = 556.52(7) Å3; space group Imma], spinelloid-structured Fe2SiO4, a missing phase among the predicted high-pressure polymorphs of ferroan olivine, with the composition (Fe1.102+Mg0.80Cr0.043+Mn0.022+Ca0.02Al0.02Na0.01)# 1S2.01(Si0. 97Al0.03)Σ1.00O4. The new mineral was approved by the International Mineralogical Association (No. 2018-102) and named asimowite in honor of Paul D. Asimow, the Eleanor and John R. McMillan Professor of Geology and Geochemistry at the California Institute of Technology. It was discovered in rare shock-melted silicate droplets embedded in Fe,Ni-metal in both the Suizhou L6 chondrite and the Quebrada Chimborazo (QC) 001 CB3.0 chondrite. Asimowite is rare, but the shock-melted silicate droplets are very frequent in both meteorites, and most of them contain Fe-rich wadsleyite (Fa30-45). Although the existence of such Fe-rich wadsleyite in shock veins may be due to the kinetic reasons, new theoretical and experimental studies of the stability of (Fe,Mg)2SiO4 at high temperature (>1800 K) and pressure are clearly needed. This may also have a significant impact on the temperature and chemical estimates of the mantle's transition zone in Earth.

Multi-temperature high-quality structure factors of L-alanine and taurine were re-measured at the SPring-8 BL02B1 beamline for method development in quantum crystallography. The quality of the data was evaluated by comparison with previous studies. In the case of taurine, we found that the data quality was highly affected by small amounts of twinning. Residual electron density around the sulfur atoms observed in a previous study [Hibbs et al. (2003). Chem. A Eur. J. 9 , 1075–1084] disappeared with the re-measured data. X-ray wavefunction refinements were carried out on these data. The difference electron density between the X-ray constrained wavefunction (XCW) results and the Hartree–Fock charge density showed a positive difference electron density around the nucleus and a negative difference electron density between the bonds. These features were consistent with those reported [Hupf et al. (2023). J. Chem. Phys. 158 , 124103]. It was found that the deformation density around the nucleus and between bonds due to electron correlations and electronic polarization could be confirmed by the XCW method using the present structure factors.

Mitrofanovite, Pt3Te4, is a new telluride discovered in low-sulfide disseminated ore in the East Chuarvy deposit, Fedorovo-Pana intrusion, Kola Peninsula, Russia. It forms anhedral grains (up to ∼20 µm ×50 µm) commonly in intergrowths with moncheite in aggregates with lukkulaisvaaraite, kotulskite, vysotskite, braggite, keithconnite, rustenburgite and Pt-Fe alloys hosted by a chalcopyrite-pentlandite-pyrrhotite matrix. Associated silicates are: orthopyroxene, augite, olivine, amphiboles and plagioclase. Mitrofanovite is brittle; it has a metallic lustre and a grey streak. Mitrofanovite has a good cleavage, along {001}. In plane-polarised light, mitrofanovite is bright white with medium to strong bireflectance, slight pleochroism, and strong anisotropy on non-basal sections with greyish brown rotation tints; it exhibits no internal reflections. Reflectance values for the synthetic analogue of mitrofanovite in air (Ro, Re' in %) are: 58.4, 54.6 at 470 nm; 62.7, 58.0 at 546 nm; 63.4, 59.1 at 589 nm; and 63.6, 59.5 at 650 nm. Fifteen electron-microprobe analyses of mitrofanovite gave an average composition: Pt 52.08, Pd 0.19, Te 47.08 and Bi 0.91, total 100.27 wt.%, corresponding to the formula (Pt2.91Pd0.02)Σ2.93(Te4.02Bi0.05)Σ4.07 based on 7 atoms; the average of eleven analyses on synthetic analogue is: Pt 52.57 and Te 47.45, total 100.02 wt.%, corresponding to Pt2.94Te4.06. The density, calculated on the basis of the formula, is 11.18 g/cm3. The mineral is trigonal, space group R3#8 m, with a=3.9874(1), c=35.361(1) Å, V=486.91(2) Å3 and Z=3. The crystal structure was solved and refined from the powder X-ray-diffraction data of synthetic Pt3Te4. Mitrofanovite is structurally and chemically related to moncheite (PtTe2). The strongest lines in the powder X-ray diffraction pattern of synthetic mitrofanovite [d in Å (I)(hkl)] are: 11.790(23)(003), 5.891(100)(006), 2.851(26)(107), 2.137(16)(1013), 2.039(18)(0114), 1.574(24)(0120), 1.3098(21)(0027). The structural identity of natural mitrofanovite with synthetic Pt3Te4 was confirmed by electron backscatter diffraction measurements on the natural sample. The mineral name is chosen to honour Felix P. Mitrofanov, a Russian geologist who was among the first to discover platinum-group element mineralisation in the Fedorova-Pana complex.