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.

(Na0.6H0.4)(Ta0.7Nb0.3)O3 was synthesized by heating a tantalum/niobium scale containing two sodium tantalate/niobate phases :Na14(Ta0.7Nb0.3)12O37·31H2O and NaH2Ta0.7Nb0.3O4. Powder X-ray diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 indicated it to be a cubic perovskite (ABO3/ReO3 type structure) with unit cell a0=3.894 Å. The compound is analogous to the mineral lueshite (NaNbO3), and to the high temperature forms of NaTaO3 and NaNbO3. Powder diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 will be useful in the analysis of synthetic tantalum/niobium concentrates.

The crystal structure of bretylium tosylate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Bretylium tosylate crystallizes in space group C2/c (#15) with a = 32.6238(4), b = 12.40353(14), c = 9.93864(12) Å, β = 101.4676(10), V = 3941.39(5) Å3, and Z = 8. The sample exhibited visible decomposition in the X-ray beam. The unusual displacement ellipsoid of the Br atom probably indicates that the decomposition in the beam involves the Br atom. The crystal structure can be viewed as layered parallel to the bc plane. The layers are double, the center consisting of the cation/anion polar interactions and the outer surface of the double layers consists of hydrocarbon interactions. In the absence of normal hydrogen bond donors, the only hydrogen bonds in the bretylium tosylate structure are C–H…O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

New phosphates Ca9–xPbxEu(PO4)7 were obtained by solid state reaction techniques at 1213–1253 K in air atmosphere and were found to be isotypic with whitlockite-type β-Ca3(PO4)2. The unit cell parameters were determinate using Le Bail decomposition. Rietveld method structural refining showed that Eu3+ ions are located statistically with calcium in M1, M2, and M3 sites, whereas Pb2+-ions are preferentially located in the M3. Examination of optical second harmonic generation evidences nonlinear optical activity and confirms polar space group R3c.

Pinaverium bromide (C26H41Br2NO4) is an active pharmaceutical ingredient (API) usually prescribed for the relief of spasm and functional gastrointestinal disorders. This work reports its powder diffraction data, Raman and FT-IR spectroscopy and thermal characterization. Indexing of the powder diffraction pattern showed this material crystallizes in a monoclinic unit cell with a = 16.00(4) Å, b = 8.901(2) Å, c = 19.225(4) Å, β = 98.68(3)°, and V = 2808.2(6) Å3.

Wolfeite (Fe0.59Mn0.40Mg0.01)2PO4(OH) from the Hagendorf-Sud pegmatite, Bavaria, Federal Republic of Germany, yields unit-cell parameters of: a = 12.319(1), b = 13.280(2), c = 9.840(1) Å and β = 108° 24(1). Dmeas. = 3.82(2); Dcalc. = 3.88. An indexed powder diffraction pattern is given.

A commercially available photoconductor material, p-diethylaminobenzaldehyde diphenylamine hydrazone, C23H25N3, has been purified and recrystallized from an absolute alcohol solution. The triclinic compound has been characterized by X-ray powder diffraction. Experimental 2θ values corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 74 observed reflections with 2θ up to 30.5° are reported. The powder diffraction data have been evaluated, and figures of merit are reported. Unit-cell parameters least-squares refined from the 74 observed reflections of the triclinic compound are in good agreement with those obtained from the single-crystal structure analysis.

A new compound NH4Co2OH(MoO4)2⋅H2O was prepared by precipitation of aqueous solutions of cobalt nitrate and ammonium heptamolybdate at pH = 7.5. The crystal structure was identified by X-ray powder diffraction (XRPD) and Rietveld refinement as a known polymorph of layered molybdates (Φy) with general formula AT2OH(MoO4)2⋅H2O (A = NH4+, Na+, K+ and T = Zn2+, Co2+, Cu2+, Ni2+) and refined from a model based on that structure. The lattice parameters were refined with R-3 space group (148) a = 6.1014(2) Å, b = 6.1014(2) Å, c = 21.826(1) Å, α = 90°, β = 90°, and γ = 120°.

The compound DyNiSn has been studied by X-ray powder diffraction. The X-ray diffraction patterns for this compound at room temperature are reported. DyNiSn is orthorhombic with lattice parameters a=7.1018(1) Å, b=7.6599(2) Å, c=4.4461(2) Å, space group Pna21 and 4 formula units of DyNiSn in unit cell. The Smith and Snyder Figure-of-Merit F30 for this powder pattern is 26.7(0.0178,63).

X-ray powder diffraction data, unit-cell parameters and space group for methoxmetamine (C14H20ClNO2) are reported [a = 6.5768(7) Å, b = 14.0830(10) Å, c = 15.0530(10) Å, β = 90.975(2)°, unit-cell volume V = 1394.0(2) Å3, and Z = 4, and space group P21/n]. All measured lines were indexed and are consistent with the P21/n space group. No detectable impurities were observed.

Local layer structures and their formation process in a half-V-shaped switching ferroelectric liquid crystal (HV-FLC) were investigated by means of synchrotron X-ray microdiffraction. The HV-FLC is a FLC that has a cholesteric–chiral smectic C (Ch–SmC*) phase transition sequences. X-ray microdiffraction measurements revealed that the SmC* phase in the HV-FLC was composed of asymmetric chevron and inclined-bookshelf structures. In addition, temperature-controlled X-ray diffraction measurements showed that the transient layer structures appeared during the Ch to SmC* phase transition.

The authors present and discuss a method for simultaneous quantitative analysis of total loss on ignition (LOI) (CO2 + H2O) and CO2 content separate from the LOI, in an industrial environment of quicklime production. Total LOI is determined by the Compton scattered RhKα tube radiation which is used directly in the calibration equation. The resulting calibration curve for LOI, including matrix correction shows an accuracy of 0.15 mass%. The carbon content (CO2) is distinguished from total LOI by measuring CKα radiation, which is possible with the required accuracy by employing a new multilayer analyzer with greatly improved background characteristics. The method aims at high reliability and sample throughput and at becoming a less time-consuming alternative to the conventional method of LOI determination by weighing sequences before and after “ignition” at 1050 °C.

The crystal structure of ziprasidone hydrochloride monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Ziprasidone hydrochloride monohydrate crystallizes in space group P-1 (#2) with a = 7.250 10(3), b = 10.986 66(8), c = 14.071 87(14) Å, α = 83.4310(4), β = 80.5931(6), γ = 87.1437(6)°, V = 1098.00(1) Å3, and Z = 2. The ziprasidone conformation in the solid state is very close to the minimum energy conformation. The positively-charged nitrogen in the ziprasidone makes a strong hydrogen bond with the chloride anion. The water molecule makes two weaker bonds to the chloride, and acts as an acceptor in an N–H⋯O hydrogen bond. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1492.