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.

A new methodology based on maximum likelihood estimation for structure refinement using powder diffraction data is proposed. The method can not only optimize the parameters adjusted in Rietveld refinement but also parameters to specify errors in a model for statistical properties of the observed intensity. The results of structure refinements with relation to fluorapatite Ca5(PO4)3F, anglesite PbSO4, and barite BaSO4 are demonstrated. The structure parameters of fluorapatite and barite optimized by the new method are closer to single-crystal data than those optimized by the Rietveld method, while the structure parameters of anglesite, whose values optimized by the Rietveld method are already in good agreement with the single-crystal data, are almost unchanged by the application of the new method.

CuInSeTe was synthesized by the melt and anneal technique. The compound crystallized in the chalcopyrite structure having space group I4¯2d with Z=4. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c, X-ray density and u parameter were calculated. These are a=0.5987(1) nm, c=1.1979(4) nm, Dx=5.96×103kg/m3, and u=0.2498. Atomic positions in the unit cell are proposed.© 2000 International Centre for Diffraction Data.

X-ray powder diffraction data are reported for a series of isomorphous compounds of [Ln2(CrO4)3(H2O)5]·2H2O, where Ln=La, Pr, Nd, Sm, or Eu. The compounds crystallize in monoclinic space group P21/c (No: 14) with Z=4. Refined unit cell parameters and indexed powder diffraction patterns are given.

X-ray powder diffraction data are reported for the monohydrated ammonium dioxalatotitanyl (IV). The crystal system is monoclinic with space group P21/c. Refined unitcell parameters are a = 13.484(3), b = 11.325(2), c = 17.673(3) Å, and β = 126.613(8)°.

X-ray powder diffraction data are reported for the trihydrated (A3N), the dihydrated (A2N), and the anhydrous ammonium trioxalatoaluminate (III) (AN). A3N is triclinic with space group . A2N and AN are monoclinic with space groups P21/c and P21/n respectively. The stability domains are A3N: –7.8 to 86 °C; A2N: 86 to 102 °C; AN: 102 to 180 °C.

Two homeotypical phases occur at the mole fraction xAl≈0.75 in the ternary system Co-Ni-Al: the pseudoternary intermetallic compound (Co, Ni)4Al13(h) (space group C2/m, Pearson code mC(34-1.8)) [Notation, according to Parthé et al. (1993). TYPIX, Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types (Springer, Berlin), Vol. 2, p. 269, Vol. 3, p. 1055]. For structures with partly occupied sites, the hybrid Pearson code is given as (the sum of the multiplicities of all, fully or partly occupied sites in the unit cell)−(number of structural vacancies in the unit cell)], and the ternary compound Co2NiAl9 (Immm, oI96). Powder diffraction data are reported for these materials or phases—from the viewpoint of phase equilibria—immediately neighboring phases.

The X-ray powder diffraction patterns for three bulk Zn1−xMgxSe crystals are reported. The data were obtained with the help of an automated Bragg–Brentano diffractometer using Ni-filtered Cu Kα radiation. One of the samples is of the sphalerite structure type, and it has the magnesium content slightly below the sphalerite–wurtzite phase transition. The two remaining ones are of the wurtzite type with low and high magnesium content. The lattice constant for the sphalerite Zn0.86Mg0.14Se is a0=5.7011(1) Å. For the wurtzite alloys the lattice constants are a0=4.0540(1) Å, c0=6.6270(2) Å (for Zn0.72Mg0.28Se), a0=4.1195(1) Å, c0=6.6941(2) Å (for Zn0.37Mg0.63Se).

Indexed X-ray powder diffraction data are reported for the homologous compound (ZnO)5(In1−xYx)2O3. The structures of (ZnO)5In2O3 and of (ZnO)5(In1−xYx)2O3 were refined by the Rietveld technique on the basis of the space group R3¯m. Refined unit cell dimensions are a=3.3285(1) Å, c=58.127(2) Å, V=557.71(3) Å3, Dx=6.11 g/cm3, Rwp=10.52, RB=8.56 for (ZnO)5In2O3, and a=3.3505(1) Å, c=57.863(1) Å, V=562.53(2) Å3, Dx=5.97 g/cm3, Rwp=9.05, RB=6.94 for (ZnO)5(In0.8Y0.2)2O3. The structure of (ZnO)5In2O3 was shown to be isostructural with (ZnO)5LuFeO3. Y3+ ions were determined to be arranged at the 3a-metal sites substituting for In3+ ions.

X-ray powder diffraction data for a new potassium sodium silicate Na1.3K0.7Si2O5 are reported. The sample was prepared by calcining a mixture of NaOH, KOH, and sodium silicate (SiO2/Na2O=3.54, moisture content=60%) at 873 K for 2 h. The crystallographic data obtained by using the whole-powder-pattern decomposition method are Na1.3K0.7Si2O5, monoclinic, P21/c, a =4.8426(1) Å, b = 8.6892(2) Å, c = 11.9686(3) Å, β=90.373(2)°, V=503.60(2) Å3, Z=4, Dx = 2.51 g/cm3.

The X-ray powder diffraction pattern for a new precursor in the synthesis of pyridyl tetrahydroquinolines was determined. 4-N-(4-methylphenyl)amine-4-(3′-pyridyl)-1-butene is monoclinic with refined unit cell parameters a=16.554(5), b=7.204(2), c=12.257(3) Å, β=99.76(2)°, V=1440.5(4) Å3, Z=4, and Dx=1.098 g/cm3, with space group P21/n (No. 14).

Quaternary compound CuZnGa3Te6 was synthesized by the melt and anneal technique. The defect-tetrahedral structure compound crystallized in the tetragonal unit cell with possible space group I4 and Z=4/3. Complete powder diffraction data were obtained and unit cell parameters a and c, and X-ray density were calculated. These were a=0.5946(2) nm, c=1.1891(5) nm, and Dx=5.81×103 kg/m3.

X-ray powder diffraction data for synthetic materials MgMnSiO4 and Mg0.6Mn1.4SiO4 are reported. Samples were prepared by firing mixtures of MgO, MnCO3, and SiO2 in prescribed molar ratios at 1523 K. Powder diffraction data were collected with a laboratory X-ray source (CuKα) for refinement of unit-cell parameters and synchrotron radiation (λ=1.1980 Å) for intensity measurement of individual reflections. Crystallographic data were MgMnSiO4, orthorhombic, Pnma (No. 62), a=10.4510(1), b=6.12446(5), c=4.80757(4) Å, V=307.717(4) Å3, Z=4, and Dx=3.697 g·cm−3, and Mg0.6Mn1.4SiO4, orthorhombic, Pnma (No. 62), a=10.5241(1), b=6.17903(6), c=4.83927(5) Å, V=314.692(5) Å3, Z=4, and Dx=3.873 g·cm−3.

X-ray powder diffraction data for a new phase of dicalcium silicate, x-Ca2SiO4, are reported. The sample was prepared by the dehydration of hydrothermally synthesized α-type dicalcium silicate hydrate, Ca2(SiO4H)OH, at a temperature of 800 °C. Crystallographic data were Ca2SiO4, monoclinic, P21/c (No. 14), a=8.2127(5), b=9.7930(4), c=9.7954(5) Å, β=94.848(5)°, V=785.00(7) Å3, Z=8, and Dx=2.91 g·cm−3.

Powder diffraction data and refined unit cell parameters of two palladium borides were determined. For Pd3B (space group Pnma; Fe3C type) it was found that a=0.54602(3) nm, b=0.75596(4) nm, c=0.48417(4) nm and for Pd5B2 (space group C2/c; Mn5C2 type) a=1.27759(12) nm, b=0.49497(5) nm, c=0.54704(4) nm, β=97.049(7)°. Further, it was shown that the position of the principal scattering peak of the amorphous Pd2B fulfils the Nagel–Tauc criterion about glass forming ability.

ZnGa2Te4 was found to crystallize in a defect tetrahedral structure with possible space group I4(82) with Z=2. Complete X-ray powder diffraction data were obtained and the unit cell parameters a and c and X-ray density were calculated. These were a=0.5930(1) nm, c=1.1859(3) nm, and Dx=5.7×103 kg/m3.

Previously unpublished powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3 are presented. F30 values for AgK(SCN)2 and AgK2(SCN)3 are 80(0.0075, 50) and 53(0.0089, 63), respectively. The Rietveld refinement of the patterns is also performed. For AgK(SCN)2Rp=6.98, Rwp=11.84, and RBragg=2.9. For AgK2(SCN)3Rp=7.22, Rwp=10.79, and RBragg=5.0.

Five transition metal derivatives of maleic acid with general formula, M2+(C4H3O4−)2⋅4H2O (M2+=Mn, Fe, Co, Ni, and Zn) were prepared by slow evaporation of the aqueous solution at room temperature. Their X-ray powder diffraction patterns were recorded and evaluated. These materials are isostructural and crystallize in a triclinic unit cell. The volume of the cells vary linearly between that of the Ni complex [V=314.65(7) Å3: a=5.1769(8) Å, b=7.317(1) Å, c=9.140(2) Å, α=108.42(2)°, β=104.61(1)°, γ=92.87(1)°] and the volume of the Mn-derivative [V=330.30(8) Å3: a=5.322(1) Å, b=7.375(1) Å, c=9.752(2) Å, α=115.48(2)°, β=106.64(2)°, γ=86.63(2)°].

Crystal structure of high-temperature modification of Pd73Sn14Te13 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data of Pd73Sn14Te13 are a=7.6456(3) Å, c=13.9575(9) Å, V=706.75(6) Å3, space group P63cm (No. 185), Z=6, and Dx=10.71 g/cm3. The title compound is isostructural with Pd5Sb2 and Ni5As2; it can be considered as a stacking and filling variant of the Ni2In structure. An important structural feature in the high-temperature modification of Pd73Sn14Te13 is the presence of various Pd-Pd bonds.

Improved X-ray powder diffraction data for synthetic PdSn are reported. Powder diffraction data were collected with a laboratory X-ray source (CuKα) for Rietveld refinement. Refined crystallographic data for PdSn (orthorhombic, Pnma) are a=6.1388(4), b=3.89226(3), c=6.3377(4) Å, V=151.43(2) Å3, Z=4, and Dx=9.87 g∕cm3.