The structure of the metal–organic framework (MOF) compound [{Ca(H2O)6}{CaGd(oxydiacetate)3}2]·4H2O was determined by single-crystal X-ray diffraction and refined using conventional single-crystal X-ray diffraction data. In addition, the structure was refined using powder diffraction data collected from two sources, a conventional X-ray diffractometer in Bragg–Brentano geometry and a 12-detector high resolution synchrotron-based diffractometer in transmission geometry. Data from the latter were processed in three different ways to account for crystalline decay or radiation damage. One dataset was obtained by averaging the multiple detector patterns, another dataset was obtained by cutting the non-overlapping portions of each detector to consider only the first few minutes of data collection and a dose-corrected dataset was obtained by fitting the independent peaks in every dataset and extrapolating the intensity and peak position to the initial time of data collection or to zero-absorbed dose. The compared structural models obtained show that special processing of powder diffraction data produced a much accurate model, close to the single-crystal-based model for this particular compound with heavy atoms in high symmetry positions that do not contribute to a significant number of diffraction intensities.

Based only on a geometrical approach, we present a technique to index powder diffraction diagrams. This would allow us to find the cell parameters from the experimental data. It is well known that methods proposed in the literature make a direct use of the experimental data to build the cell, whereas our approach exploits them to calculate theoretical values, which could be multiples of two of the three vectors' lengths of the unit cell, and then uses them along with the experimental values. To show the effectiveness of the proposed algorithm, several examples, requiring only minor limitations in linear dimensions (<35 Å) and volume (<4500 Å3), are treated. For all considered cases, except the triclinic symmetry that is time consuming, the corresponding FORTRAN routine is executed in a reasonable time (<3 min with a 3 GHz processor).

A new compound Er0.33Sr1.67Ni0.8Cu0.2O4−δ (ErSr5Ni2.4Cu0.6O11) was prepared using the conventional solid state method and annealed at 1423 K in 1 atm of oxygen gas flow. The oxygen non-stoichiometry (δ = 0.47) was determined by iodometric titration. Rietveld refinement using powder X-ray diffraction data confirms that the sample adopts the K2NiF4-type structure (space group I4/mmm (Z = 2), a = 3.760 56(4) and c = 12.3889(1) Ǻ). The final reliability factors were: Rwp = 10.75%, χ2 = 2.51, Rp = 14.80%, RB = 4.77% and RF = 2.73%. Four probe electrical resistivity measurements were performed vs. temperature in the range of 320–540 K. A semiconducting behaviour over the whole range of temperature, with a maximum conductivity of 0.026 S cm−1 is observed at 439 K.

M2(dhtp)·nH2O (M = Mn, Co, Ni, Zn; dhtp = 2,5-dihydroxyterephthalate), known as MOF74, is a family of excellent sorbent materials for CO2 that contains coordinatively unsaturated metal sites and a honeycomb-like structure featuring a broad one-dimensional channel. This paper describes the structural feature and provides reference X-ray powder diffraction patterns of these four isostructural compounds. The structures were determined using synchrotron diffraction data obtained at beam line 11-BM at the Advanced Photon Source (APS) in the Argonne National Laboratory. The samples were confirmed to be hexagonal R 3 (No. 148). From M = Mn, Co, Ni, to Zn, the lattice parameter a of MOF74 ranges from 26.131 73(4) Å to 26.5738(2) Å, c from 6.651 97(5) to 6.808 83(8) Å, and V ranges from 3948.08 Å3 to 4163.99 Å3, respectively. The four reference X-ray powder diffraction patterns have been submitted for inclusion in the Powder Diffraction File (PDF).

Powder diffraction data are presented for 3,4-methylenedioxymethylamphetamine hydrochloride monohydrate, the hydrated form of MDMA.HCl, the drug of abuse commonly known as Ecstasy. Samples of pure MDMA.HCl were recrystallized from a variety of solvents, and powder diffraction patterns of the resulting products recorded. Data were collected at room temperature using iron-filtered CoKα radiation.

X-ray powder diffraction data, unit-cell parameters, and space group for a novel platinum-based anticancer complex, Pt(C6H10N2)Br2, are presented [a = 10.049 (1) Å, b = 9.240 (2) Å, c = 11.497 (2) Å, β = 101.945 (3)°, unit-cell volume V = 1044.41 Å3, Z = 4, and space group P21/c]. All the measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

The N-benzyl-6-chloro-4-(4-methoxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline derivative (chemical formula: C24H24ClNO) was obtained from cationic imino Diels–Alder reaction catalyzed by BF3.OEt2. Molecular characterization was performed by 1H and 13C NMR, Fourier transform-infrared and gas chromatography-mass spectrometry. The X-ray powder diffraction (XRPD) pattern for the new compound was analyzed and found to be crystallized in an orthorhombic system with space group Fdd2 (No. 43) and refined unit-cell parameters a = 33.053(7) Å, b = 41.558(9) Å, c = 5.841(1) Å and V = 8023(2) Å3.

X-ray powder diffraction data, unit-cell parameters, and space group for a new chiral Kemp's acid diamide, C21H26N2O3, are reported [a = 16.061(4) Å, b = 14.340(5) Å, c = 8.361(2) Å, β = 97.678(4)°, unit-cell volume V = 1908,54 Å3, Z = 4, and space group P21]. All measured lines were indexed and found to be consistent with the P21 space group. No detectable impurity was observed.