bluuebunny/crossref_metadata_2025_split huggingface dataset:
Crystal Data for Nickel Cimetidine Chloride: Ni (CM)2 CL2·2H2O
Authors: Amigó J.M. , Ochando L.E. , Reventós M.M. , Sancho A. , Soto-Tuero L. 
Published: January 2013

AbstractNickel Cimetidine Chloride, Ni(C10H16SN6)2Cl2·2H2O has been investigated by means of X-ray powder diffraction. Unit cell dimensions were determined by indexing programs, from diffractometer data obtained with copper radiation. A primitive monoclinic cell was found: a = 11.836(3)Å, b = 13.322(5)Å, c = 10.487(2)Å, β = 113.08 (2)°, Z = 2, Dx = 1.462 g/cm3, M.W. = 670.32. These data are consistent with values reported in the literature for other cimetidine complexes.
Structures of Orthorhombic and Cubic Dicadmium Stannate by Rietveld Refinement
Authors: Bowden M.E. , Cardile C. M. 
Published: January 2013

AbstractThe structures of orthorhombic (a=5.5686(2)Å, b=9.8946 (2)Å, c=3.19369(12Å) and cubic (a=9.177(3)Å) Cd2SnO4were refined by Rietveld analysis of X-ray powder diffraction patterns. Both of these polymorphs were chemically treated with hydrogen gas mixtures at 400°C, resulting in a colour change from yellow to green. Small structural changes were observed for the orthorhombic material, which underwent a uniform contraction (≈0.02%) of cell size and movement of some oxygen atoms towards the tin atoms. Evidence for loss of structural oxygen was sought, but could not be found above the detection limit of 0.3%. Cubic Cd2SnO4possesses the spinel structure with a large (at least 65%) degree of inversion. Samples prepared with a smaller cell have so far proved unsuitable for Reitveld analysis.
Studies of Distortion in Potassium Manganese Fluoride, KMnF3, at 10°K: an Example of Powder Profile Analysis Using the Pearson Type VII Distribution
Authors: Ratuszna A. , Majewska K. 
Published: January 2013

AbstractPearson VII functions, some of the most useful descriptions of the intensity distribution within the X-ray powder reflection, have been used to study distortion in the perovskite-type structure of KMnF3. Separate full-widths, Δ, at half-maximum intensity, and Pearson exponents, m, were taken for the low- and high-angle sides of the profiles. The background was assumed to be linear. For the distorted structure, summation was made over all overlapping lines that might possibly contribute to the observed profile. Measurements were performed using a powder diffractometer with a specially adapted electronic system consisting of an automatic data recorder and a method, developed at this laboratory, for transferring data to an IBM PC/AT computer. By these means it could be shown that at 10° K the crystal structure of KMnF3distorts from cubic to monoclinic.
Préparation, Identification et Radiocristallographie d'un Hétérocycle Cétonique à Intérêt Médicinal: l'Isopropyl-3, phényl-2, diaza-1,3, one-5 bicyclo [3,3,0] octène-1
Authors: Caranoni Par Mme C. , Reboul M.J.P. , Soula Melle C. 
Published: January 2013

AbstractThe heterocycle of a functionalized 2-imidazoline, C15N2OH18, was obtained by reaction when 2-bromo, 2-alkenoïc ketone was allowed to react with a monosubstituted benzamidine. The compound presents a R*R* configuration. X-ray powder diffraction data have been obtained from single multifaceted brown crystals prepared at 273 K in benzene with triethylamine as catalyst. Chemical analysis gives a purity better than 99%. This compound crystallizes in the monoclinic space group P21/c [14]. The cell parameters were determined by employing single-crystal diffraction methods (Bragg and precession patterns) and were refined from accurate powder diffractometer data recorded at T = 293 (1) K.
Use of Rietveld Pattern Fitting to Determine the Weight Fraction of Crystalline Material in Natural Low Quartz Specimens
Authors: Jordan Bernard , O'Connor Brian H. , Deyu Li 
Published: January 2013

AbstractQuantisation of low-quartz in crystalline mixtures has been performed by X-ray powder diffractometry (XRPD) for many years. Conventional methodology, using discrete-peak integrated intensities, is frequently performed employing calibrations prepared with natural low-quartz specimens. Previous research showed that from a conventional XRPD study of low-quartz specimens, the amorphous content of a suite of natural low-quartz specimens ranged from 1% to 28%. That study thereby underlined the importance in XRPD calibration of characterising the amorphous content (or its complementary quantity “weight fraction of crystalline material, WCFM” employed here). This paper describes an application of pattern-fitting Rietveld analysis for characterising the WCFM in a suite of low-quartz specimens. The results gave WCFM values ranging from 0.91 (esd, σ= 0.02) to 1.00(0.02) for six specimens for which the SiO2chemical content ≥ 99.5%.
Influence of Grinding Methods on the 101 X-Ray Powder Diffraction line of α-Quartz
Authors: Battaglia Stefano , Franzini Marco , Leoni Leonardo 
Published: January 2013

AbstractThe influence of grinding procedures on the intensity and full-width-half-maximum for the 101 line of the X-ray powder diffraction pattern for α-quartz has been investigated using samples of controlled grain size. Data collected on powders obtained by four dry grinding methods show substantial variations (up to 35%) in the quartz diffraction intensities. These variations are evident in the <5 μm size fractions and are attributed to the creation of different thickness of amorphous silica layers on quartz grains by grinding. This result suggests that optimum grinding conditions should be defined for quantitative X-ray diffraction analysis.
Powder Diffraction Data for Two Bivalent Metal Hydroxide Nitrates Cd5(OH)8(NO3)2·2H2O and Zn5(OH)8(NO3)2·2NH3
Authors: Bénard Patricia , Louër Daniel 
Published: January 2013

AbstractCadmium hydroxide nitrate dihydrate, Cd5(OH)8(NO3)2·2H2O, and zinc hydroxide nitrate diammoniac, Zn5(OH)8(NO3)2·2NH3, have been investigated by means of X-ray powder diffraction. Their unit cell dimensions were found by an indexing program and confirmed by single crystal studies. Precise data collected with strictly monochromatic radiation are reported. The figures of merit are F30=118 (0.0071,36) for the cadmium compound and F30=53 (0.015,38) for the zinc compound. A short discussion of the unit cell parameters compared to those of a related zinc hydroxide nitrate dihydrate is presented.
A Robust Method for Least Squares Lattice Parameter Refinement
Authors: Chen B.H. , Jacobson R.A. 
Published: January 2013

AbstractA program has been written for rapid lattice parameter refinement which is designed to be applied to components in a mixture. This FORTRAN program employs a linear least-squares technique and is applicable to crystal systems with symmetry orthorhombic or higher. In addition to lattice parameters, a 2θ-zero can also be refined. Either approximate lattice parameters or a minimal set of indexed lines can be used as input. An example is given of its application to a AuMn two phase system.
Reliability of Commonly Used Versions of the Powder Diffraction File PDF-2
Authors: Drummond A. , Hay D.G. 
Published: January 2013

AbstractUse of the program NBS*AIDS83 to modify data in the ICDD Powder Diffraction File (PDF) has led to substantial changes in card entries for Sets 1-33, in contrast to the previous policy of the International Centre for Diffraction Data of republishing cards where data has been significantly altered. Further changes to data have been revealed in the use of the database with the Philips PLUS 37 search and retrieval system.
Automatic Structure-Sensitive Searching in X-Ray Powder Diffraction
Authors: Kirik S.D. , Kovyazin S.A. , Fedotov A.M. 
Published: January 2013

AbstractThe resemblance between powder patterns because of similarity of crystal structures is well known and widely used. This phenomenon facilitates the determination of unit cells and is frequently used to predict crystal structures of new substances. At present the matching of diffraction analogues is done mainly by hand. Some approaches have been considered in this paper for applying a computer to the problem. Four numerical criteria for resemblance of powder patterns are suggested. Powder patterns are matched with patterns in a database by making use of a computer program based on these criteria.The procedure results in a short list of powder patterns to be examined by the expert. The efficiency of the program is illustrated by examples of calculations for substances of both high and low symmetry. The search system may find an important application in X-ray powder diffraction analysis for the identification of solid solutions, of substances documented under unusual conditions, of structure analogues and for classification of patterns in a database.
An Electronic Driver for the Automatic Divergence Slit Attachment of Commercial Diffractometers
Authors: Anselmi-Tamburini Umberto , Lupotto Paolo , Spinolo Giorgio 
Published: January 2013

AbstractThe paper describes a stepping motor unit which can replace the mechanical connection between a goniometric circle (ϑ or 2ϑ) and the rotatory movement of the Automatic Divergence Slit attachment.
QPDA – A User-Friendly, Interactive Program for Quantitative Phase and Crystal Size/Strain Analysis of Powder Diffraction Data
Authors: Madsen I.C. , Hill R.J. 
Published: January 2013

AbstractRecent developments in the Rietveld method for the analysis of powder diffraction data have seen the method evolve from its original purpose of crystal structure refinement to include the determination of phase abundance in polycrystalline mixtures and the estimation of crystal size and strain parameters. However, the Rietveld method is not easy to use and may deter many powder diffractionists, who are not interested in structure refinement per se, from using the method in its non-structural applications.In order to overcome the difficulties in using the Rietveld method, a program, QPDA (for Quantitative Powder Diffraction Analysis), has been written that sets the conditions necessary for a single or multi-phase refinement, runs the Rietveld program and extracts phase abundance and size/strain information from the refined parameters. The program comprises a user-friendly, default-driven system of subroutines, written initially in VAX Fortran, and operates from a database of inorganic materials frequently encountered in a wide range of minerals and materials science industries.
Powder Diffraction Data for ZnGa2S4
Authors: Lowe-Ma Charlotte K. 
Published: January 2013

AbstractObserved and calculated X-ray powder diffraction data are reported for ZnGa2S4. After corrections to the observed data, refined tetragonal unit cell parameters ao= 5.2779(2), co= 10.4179(8) Å (λ = 1.54051 Å) were obtained. The powder pattern for ZnGa2S4was calculated in space group Iwith a stoichiometric amount of Zn and Ga randomly distributed amongst the two cation sites.
A Study of Grazing Incidence Configurations and Their Effect on X-Ray Diffraction Data
Authors: Goehner Raymond P. , Eatough Michael O. 
Published: January 2013

AbstractIn recent years, grazing incidence angle attachments have been shown to be very useful in the phase identification of thin polycrystalline films. These devices are sold commercially as attachments to standard powder diffractometers. The attachment normally consists of a long soller slit assembly and a flat crystal monochromator. The soller slit with or without the monochromator is mounted on the diffracted beam side. In this paper we discuss the effects of different configurations from collimator to monochromator on diffraction data. An understanding of these effects is essential in order to obtain more reliable information on phase transformations, crystallite size, microstrain, and residual stress studies.
Crystal Data and Powder Diffraction Data for p-bromoiodobenzene at 293 K
Authors: Calvet M.T. , Alcobé X. , Tauler E. , Diarte M.A. Cuevas , Haget Y. 
Published: January 2013

AbstractCrystal data for p-bromoiodobenzene (pBIB) at 293 K and a powder diffraction pattern are reported. The unit cell is monoclinic with S.G. = P21/a and Z = 2. The cell parameters are: a = 16.196(6) Å, b = 5.872 (3) Å, c = 4.233 (2) Å, β = 113.86 (2)°.
Crystal and Powder X-Ray Diffraction Data for TlBeXO4 (X = P, As)
Authors: Wallez G. , Elfakir A. , Quartern M. 
Published: January 2013

AbstractTwo new compounds TlBeXO4 (X = P, As) have been synthesized by solid state reaction. Single crystals were obtained. These compounds are isotypic, space group Pna21, Z = 4. Unit-cell parameters were determined. Powder diffraction data for each phase are reported.
Revised Crystal Data of Zr(MoO4)2, L.T. Form
Authors: Auray M. , Quarton M. , Tarte P. 
Published: January 2013

AbstractZr(MoO4)2 molybdate has been synthesized by solid state reaction. Single crystals were obtained by hydrothermal synthesis. Corrected crystal data are: monoclinic, a = 11.4309 (3), b = 7.9376 (2), c = 7.4619 (2) Å and β = 122.323 (2)°, V = 572.13 (6) /cm3 (5), Dx = 4.770 g/cm3. Powder diffraction data are reported.
Crystal Data for LnKFe (CN)6·4H20, Ln=La, Ce, Pr, and Nd Compound
Authors: Mullica D.F. , Sappenfield E.L. 
Published: January 2013

AbstractCrystal data and a representative X-ray powder diffraction pattern are reported for a series of isomorphous compounds, LnKFe(CN)6.4H2O where Ln = La, Ce, Pr and Nd. They crystallize in the hexagonal space group P63/m (176) with Z = 2. A plot of the unit cell volume (V) versus the cube of the Ln ionic radius (r3) yields linearity with a correlation coeficient of 0.9998.
The Determination of Direction-Dependent Crystallite Size and Strain by X-Ray Whole-Powder-Pattern Fitting
Authors: Toraya H. 
Published: January 2013

AbstractThe procedure of whole-powder-pattern fitting without reference to a structural model has been applied to the determination of direction-dependent crystallite size and strain. The fitting function used is defined as the sum of (1) background intensity and (2) contributions from individual reflections given as the convolution of the observed instrumental function with the true data function in analytical form. Crystallite size and strain parameters are adjustable, together with unit-cell parameters and the integrated intensities of all reflections, during the whole-powder-pattern fitting. The procedure requires neither structural parameters nor intensity correction for preferred orientation in calculating profile intensity. The two models are incorporated for line broadening, one for isotropic size and strain effects and the other for the anisotropic size effect of cylindrical shape. The procedure has been tested for these two models using the observed data of 4 mole % Y2O3-doped tetragonal ZrO2 and hydroxyapatite, Ca5(PO4)3OH, respectively, and been shown to be effective for determining crystallite size and strain from the powder pattern with a relatively high peak density.
Comparison of a Solid-State Si Detector to a Conventional Scintillation Detector-Monochromator System in X-Ray Powder Diffraction Analysis
Authors: Bish David L. , Chipera Steve J. 
Published: January 2013

AbstractA new Peltier-cooled solid-state Si(Li) detector has been compared to a traditional scintillation detector/diffracted-beam graphite monochromator system in conventional X-ray powder diffraction applications. Parameters studied included absolute count rates, detector linearity, peak-to-background ratios, detection limits, fluorescent radiation elimination, and peak profile shapes. Comparisons were performed on a Siemens D-500 θ-2θ diffractometer using constant sample and nondetector instrumental parameters. Advantages of the Si(Li) detector include a significantly increased count rate (3.4 - 3.8 times), primarily due to the elimination of the graphite monochromator, slightly lower background count rates, and the ability to change the analysis energy quickly. The higher count rate and slightly lower background count rate of the Si(Li) detector allow collection of data more rapidly than possible with a scintillation detector/diffracted-beam monochromator system and yield improved peak-to-background ratios and detection limits. Significant disadvantages of the Si(Li) detector include pronounced deviation from linearity at low count rates, making accurate measurement of even moderate countrate peaks difficult, and detector shutdown due to 100% deadtime between 4 and 5 × 10 4 counts/s (cps). The Si(Li) detector and the scintillation detector/diffracted-beam monochromator system are comparable in terms of fluorescence radiation elimination, resolution, and peak shape, although it appears tfiat die diffracted-beam monochromator measurably reduces the low-angle portion of the half width of all reflections.
X-Ray Powder Data for Tetracycline-urea Tetrahydrate, C23H36N4O13 and Tetracycline Hexahydrate, C22H24N2O8·6H2O
Authors: Blanchard Frank N. , Palenik Gus J. 
Published: January 2013

AbstractIndexed powder diffraction patterns and related crystallographic data are reported for tetracycline-urea tetrahydrate and tetracycline hexahydrate, neither of which is represented in the X-ray Powder Diffraction File. Objective evaluation of the data indicates high precision of d-spacings and unit-cell parameters, intensities that are acceptably reproducible, sensitivity for low intensity reflections, good resolution of closely spaced reflections, and close correspondence with calculated patterns.
Solving the Crystal Structure of Cd5(OH)8(NO3)2·2H2O from Powder Diffraction Data. A Comparison with Single Crystal Data
Authors: Bénard Patricia , Louër Michèle , Louër Daniel 
Published: January 2013

AbstractA comparison between the results of ab initio structure determination from X-ray powder diffraction data of a new cadmium hydroxide nitrate, Cd5(OH)8 (NO3)2·2H2O (SG C2/m), and those obtained from single crystal data is presented. The powder diffraction pattern has been analysed by an indexing method and fitting techniques. A total of 119 unambiguously indexed reflections has been extracted and used in subsequent treatment. The power of powder techniques to index the pattern and to find the structure model by normal Patterson and Fourier methods is clearly shown. The refinement of approximate coordinates has been carried out by the Rietveld method (444 reflections). The comparison of results with those obtained from single crystal data (2218 reflections) shows that the precision of positional parameter values is lower by a factor of 10, on average, in the powder study. These results are discussed in terms of crystallographic parameters (number of reflections used, number of parameters to refine, contrast between atoms) and, also, in terms of sample dependent properties (preferred orientation effect, impurity). Finally, the crystal structure has been derived from powder data with a precision probably sufficient for most purposes.
Powder Diffraction Data for Two Energetic Materials and a Proposed Intensity Figure of Merit
Authors: Lowe-Ma Charlotte K. 
Published: January 2013

AbstractIndexed X-ray powder diffraction data are reported for two energetic materials, oxalylhydroxamic acid and 2-diazo-4, 6-dinitrophenol (DDNP). For these two compounds, powder diffraction data calculated from single-crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. To evaluate the reliability of the experimentally obtained intensities, an intensity figure of merit, IX(N), based on an average percent difference between observed and calculated intensities for a limited number of strong and moderately-strong lines is proposed as a more useful measure of agreement than R1. For N lines with Icalc > X% relative intensity, IX(N) is defined asThis is compared towhich involves a summation over all lines.
QPDA – A User-Friendly, Interactive Program for Quantitative Phase and Crystal Size/Strain Analysis of Powder Diffraction Data
Authors: Madsen I.C. , Hill R.J. 
Published: January 2013

AbstractRecent developments in the Rietveld method for the analysis of powder diffraction data have seen the method evolve from its original purpose of crystal structure refinement to nclude the determination of phase abundance in polycrysalline mixtures and the estimation of crystal size and strain parameters. However, the Rietveld method is not easy to use and may deter many powder diffractionists, who are not inerested in structure refinement per se, from using the method in its non-structural applications.In order to overcome the difficulties in using the Rietveld method, a program, QPDA (for Quantitative Powder Diffraction Analysis), has been written that sets the conditions necessary for a single or multi-phase refinement, runs the Rietveld program and extracts phase abundance and size/strain information from the refined parameters. The program comprises a user-friendly, default-driven system of subroutines, written initially in VAX Fortran, and operates from a database of inorganic materials frequently encountered in a wide range of minerals and materials science industries.Equations (3) and (5) should be corrected to read as follows:
General Expression of Quantitative Phase Analysis for Samples Containing Amorphous Phase
Authors: Wang Shao-Dong , Pu Xin-Cheng 
Published: January 2013

AbstractA general expression for the method of QXRPD without standards is given in this paper to solve the problem of phase analysis on samples containing a non-crystalline component. Its application to some specific cases is discussed. The experiments have proved successful in the analysis of cement and sand-lime samples. The technique may also be applicable for the analysis of fly-ash, glass, ceramics, and metals. It is especially convenient in the study of kinetics and mechanism of reactions when the chemical composition of all samples does not change, because it is not necessary to know the mass absorption coefficient of samples. In the mathematical treatment of non-linear equations given in this paper, a method called linearized iteration procedure is first presented by the author.
A Powder Diffractometry Study of γ'-Phase Formation
Authors: Ariely S. , Kimmel G. , Dirnfeld S. F. , Bamberger M. , Prinz B. 
Published: January 2013

AbstractThe kinetics of γ'-phase formation in a Ni-base superalloy were studied. The data (pairs of cps and 2θ) were processed by the deconvolution program (Wiedemann, Unnam and Clark, 1987), which was rewritten in FORTRAN and installed on an IBM/VM and a VAX/VMS host computer. Optimal program parameters were found. Pure nickel was used as a standard. The only evidence obtained from the raw data is that the early stage of the aging process is accompanied by broadening. Deconvolution resolved the peaks into three kinds of diffraction lines: Ni(γ), precipitate (γ'), and undefined lines which have been interpreted as satellites. The results show that our X-ray diffraction lines are composed of the main diffraction lines of nickel-base A1 type alloy and additive satellites. In an advanced stage of aging the satellites assume the typical diffraction pattern of γ' phase.
X-Ray Diffraction Analysis of Strontium in Barites
Authors: Soriano M.C. Osácar , Ráfales J. Besteiro , Martínez J. González 
Published: January 2013

AbstractA procedure for Sr-analysis of vein barites by X-ray powder diffraction is described. It is based on the measurement of barite d210 spacing change referenced to NaCl as the internal standard. This procedure covers a range of Sr isomorphic substitution of 0 to 12% SrSO4. Comparison with other values, derived from literature data, shows they are in good agreement with the experimental ones. Statistical analysis of the results yields a maximum absolute error of ±0.50 %SrSO4 in Sr determination. This measurement error proves to be acceptable for most studies of barite in mineral deposits. The effect of Pb-substitution is smaller, in most cases, than this error.The reported method has the advantage of being fast and simple. It can routinely handle large number of samples as well as small samples isolated from large crystals. Moreover, it allows the recovery of the original sample after the analysis by dissolving the NaCl in water. The main disadvantage is that fair amounts of quartz interfere with the measurement of the position of the barite 210 line.