The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The X-ray powder diffraction patterns of anilinium trimolybdate tetrahydrate, (C6H5NH3)2Mo3O10·4H2O, and anilinium trimolybdate dihyhydrate, (C6H5NH3)2Mo3O10·2H2O, have been measured in room temperature. The unit cell parameters were refined to a=11.0670(7) Å, b=7.6116(8) Å, c=25.554(3) Å, space group Pnma(62) and a=17.560(2) Å, b=7.5621(6) Å, c=16.284(2) Å, β=108.54(1)°, space group P21(4) or P21/m(11) for orthorhombic anilinium trimolybdate tetrahydrate and monoclinic anilinium trimolybdate dihydrate, respectively.

Described is a method of sample preparation for multiple Guinier Cameras (DeWolff, 1948). This technique practically eliminates cross-contamination of adjacent samples and is easy to employ.

Samples for Guinier cameras are usually applied to a thin adhesive coated foil. For multiple Guinier cameras, however, samples pose some technical problems. Manufacturers usually supply a slotted die for sample preparation. Figure 1 shows schematically such a die for a Seifert/Huber camera. For this type of camera, the manufacturer recommends application of the powdered sample by means of a small brush, or by dusting while the adjacent slots are covered by adhesive tape (Seifert, undated). These methods are simple, but easily result in sample being spilled into an adjacent slot. The following method, though involving more steps, eliminates this problem.

Indexed X-ray powder diffraction data are reported for three tetrahydropyridinyl oxime cognition activators. For these drugs of formula C8H15N2O+Cl− powder diffraction data calculated from single crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. Comparison of experimental and calculated powder patterns assures that single crystals are good representatives of the commercial powdered samples.

An organic adduct nonlinear optical material m-nitrobenzoic acid⋅diethanolamina (C11H16N2O6) has been characterized by X-ray powder diffraction. Experimental values of 2θ corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 56 observed reflections are reported. The powder diffraction data have been evaluated, and the figure of merit was found to be F30=57.9 (0.0108, 48). The unit cell parameters were refined by a least-squares fit with a Cc space group and a=22.973(5) Å, b=4.6657(6) Å, c=15.023(3) Å, β =124.45(1)°, V=1327.75 Å3; Z=4, Dx=1.37 g/cm3. The powder diffraction results are in agreement with those obtained from single crystal structure data.

Error quantities, defined earlier to estimate the accuracy of texture measurement, are used to define a probability criterion for correct indexing of powder diffraction diagrams. The criterion is based on the compatibility of pole density distribution functions of different (hkl) depending on the directions {θ,γ}(hkl) of the reciprocal lattice vectors r*(hkl). The criterion was applied to permutation of the indices and variation of the angles {θ,γ}(hkl) in the vicinity of the correct values. In fortunate case, these angles can be determined within a few degrees by minimizing the error quantities. The method works very well with strong textures but it is still applicable if only weak textures can be achieved. The method was tested with different crystal symmetries including cubic, hexagonal, orthorhombic, and monoclinic. It is concluded that the criterion can be successfully applied to all crystal symmetries. If a measuring technique based on a position sensitive detector is used, even multifold peak superpositions in tilted sample orientations can be resolved. The method can also be applied if some (hkl) cannot be separated experimentally.

An Fe-containing deposit isolated from a commercial plant was identified by indexing its powder diffraction pattern, using the NIST Crystal Data Identification File to locate an isostructural Mn compound, and carrying out a successful Rietveld refinement. The principal phase in the deposit was confirmed to be bis(ethylammonium) tetrachloroiron(II). This compound crystallizes in the orthorhombic space group Pbca, with a=7.3291(6), b=7.2603(6), c=21.7544(8) Å, V=1157.59(14) Å, and Z=4. The structure consists of single perovskitelike layers of corner-sharing FeCl6 octahedra parallel to the ab plane, separated by bilayers of ethylammonium cations. The octahedra are tilted 4.4° with respect to the c-axis, and the layers are ruffled. The compound was apparently formed by reaction of the ethylamine corrosion inhibitor with Fe from the steel process vessel and chloride in the process stream.

Indexed X-ray diffraction powder data for {[Cr3O(C6H5NO2)6(H2O)3](CIO4)7 · 3NaCIO4·0.5(C6H5NO2)· 3H2O}, INICCR (isonicotinato) and {[Cr3O(C6H5NO2)6(H2O)3] (CIO4)7·6NaCIO4·3H2O}, PICOCR (picolinato) are reported. Both INICCR and PICOCR crystallize in the hexagonal space group P63/m. Crystal data determined for INICCR are a = 13.838(3) Å, c = 25.038(8) Å, V = 4152.2 Å3, Dx = 1.71 Mg m−3 (Dm = 1.66(5) Mg m−3), F25 = 26.5(0.020,47) and for PICOCR are a = 13.966(4) Å, c = 24.518(6) Å, V = 4141.5 Å3, Dx = 1.96 Mg m−3 (Dm = 1.94(4) Mg m−3), F21 = 17.9(0.023,51). The JCPDS Diffraction File Number for INICCR is 38-1992 and for PICOCR is 38-1993.

A commercially available solid-state multiple strip detector was successfully used to perform reciprocal space mapping and to significantly reduce the data collection time as compared to conventional setups. The quality of the data benefits from the detector’s unique properties such as a high local linearity range and high dynamic range. This paper describes maps of symmetrical and asymmetrical reflections taken on different kinds of samples. A quasiperfect AlGaAs∕GaAs Multiquantum Well Structures (MQW) was used to evaluate details about the instrumental function. The main application of the proposed setup is for less perfect materials similar to GaN-based structures. A study of the thermal stability of a metal-organic chemical-vapor deposition grown InGaN∕GaN MQW by means of in situ temperature-dependent reciprocal space mapping demonstrates the possibilities of the new setup.

X-ray powder diffraction data, unit-cell parameters, and space group for a novel platinum-based anticancer complex cis-[diiodo(1R,2R)-1,2-diaminocyclo-hexane-κN,κN′] platinum(II), Pt(C6H14N2)I2, are presented [a=14.048(4) Å, b=7.588(3) Å, c=11.502(4) Å, β=98.446(5)°, space group C2, cell volume=1212.80 Å3, and Z=4]. All measured lines were indexed and are consistent with the C2 space group. No detectable impurities were observed.

Manganese molybdate with the formula Mn2MoO5.0.6H2O was synthesized by hydrothermal reaction at 200 °C. The crystal system of this compound is triclinic, space group P−1, Z=1, unit-cell parameters: a=5.7769(5), b=9.7559(6), c=2.8961(2), α=94.37(1), β=101.37(1), and γ=94.75(1). The measured density (Dm) and calculated density (Dx) are 3.200 and 3.103, respectively.