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Powder diffraction
Cambridge University Press
Powder diffraction

Cambridge University Press

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0885-7156

Powder diffraction/Journal Powder diffractionSCIISTPAHCI
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    Deconvolutional treatment about sample transparency aberration interfered by opaque and translucent sample holders in Bragg–Brentano geometry

    Takashi Ida
    105-113页
    查看更多>>摘要：Sample transparency aberration in Bragg–Brentano geometry affected by interference with opaque and translucent sample holders has been formulated. The formulation for an opaque sample holder should be classified to 5 cases, depending on the apparent diffraction angle, beam width, specimen width, and specimen thickness. The cumulants of the aberration function for a translucent sample holder with an arbitrary linear attenuation coefficient can numerically be evaluated by a Gauss–Legendre quadrature. The use of a function defined by the convolution of truncated exponential and rectangular functions has been tested as the model for the aberration function. A double deconvolutional treatment (DCT) designed to cancel the effects of the first and third order cumulants of the aberration function has been applied to the XRD data of Si standard powder, NIST SRM640d. The diffraction peak profile in the data treated by the DCT method certainly shows improved symmetry. The main features of the symmetrized peak profile in the DCT data have been simulated by instrumental and specimen parameters. It is suggested that the current analytical method could be utilized for texture analysis, if themanufacturer of an XRD instrument should supply amore accurate information about the instrument.
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    • NETL
    • NSTL
    • Cambridge Univ Press

    The secrets of the sand – Mineralogy of coastal sands and dunes in Marshfield, MA, USA and comparisons to other beach sands

    Timothy Goss Fawcett
    114-127页
    查看更多>>摘要：Using a variety of analytical tools, the mineralogy of the sands and dunes at several public beaches along the coastline near Marshfield,Massachusetts was examined. X-ray powder diffraction analyses combining Rietveld methods, orientation analyses, and clustering techniques were primarily used for mineral identification. The results of the analyses point to the underlying geology, a history of glaciation, and erosion of the underlying bedrock and rocks. The sands could be termed “continental” sands since they reflect the composition of the underlying bedrock. The averaged bulk (>1%)mineral composition of the Marshfield beaches and coastal dunes is very similar and similar to other reportedmineralogical analyses of Massachusetts andmany New England beaches. Quartz and the alkali feldspars, microcline, and albite, comprise ~90% of dune and beach samples. These are usually followed by muscovite and clinochlore, and varieties of amphibole. Higher albite concentrations and a few characteristic minor phases (i.e., epidote) differentiate this sand from others in the region. When analyzing rocks and rock berms present on all beaches, the mineralogy is much more complex and reflects historic glacial till coverage and glacial retreat, combined with modern erosion and storm impact.
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of flumethasone, C_(22)H_(28)F_2O_5

    James A. KadukAnja DosenThomas N. Blanton
    128-133页
    查看更多>>摘要：The crystal structure of flumethasone has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Flumethasone crystallizes in space group P21 (#4) with a = 6.46741(5), b = 24.91607(20), c = 12.23875(11) A, β = 90.9512(6)°, V = 1971.91(4) A~3, and Z = 4 at 298 K. The crystal structure consists of O–H…O hydrogen-bonded double layers of flumethasone molecules parallel to the ac-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
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    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of etrasimod, C_(26)H_(26)F_3NO_3

    James A. KadukAnja DosenThomas N. Blanton
    134-139页
    查看更多>>摘要：The crystal structure of etrasimod has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Etrasimod crystallizes in space group P1 (#1) with a = 10.6131(5), b = 10.7003(5), c = 11.1219(8) A, α = 72.756(2), β = 76.947(2), γ = 77.340(1)°, V = 1159.28(6) A~3, and Z = 2 at 298 K. The crystal structure contains O-H…O hydrogen-bonded etrasimod dimers, which lie in layers approximately parallel to the (2,0,-1) plane. The amino group of each molecule forms an intramolecular N-H…O hydrogen bond to the carbonyl group of the adjacent carboxylic acid group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of diroximel fumarate, C_(11)H_(13)NO_6

    James A. KadukAnja DosenThomas N. Blanton
    140-145页
    查看更多>>摘要：The crystal structure of diroximel fumarate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diroximel fumarate crystallizes in space group P-1 (#2) with a = 6.12496(15), b = 8.16516(18), c = 12.7375 (6) A, α = 85.8174(21), β = 81.1434(12), γ = 71.1303(3)°, V = 595.414(23) A~3, and Z = 2 at 298 K. The crystal structure consists of interleaved double layers of hook-shaped molecules parallel to the ab-plane. The side chains form the inner portion of the layers, and the rings comprise the outer surfaces. There are no classical hydrogen bonds in the structure, but 9 C-H…O hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Room-temperature X-ray powder diffraction data for bosentan monohydrate

    Robert A. ToroAnalio J. Dugarte-DugarteJose A. HenaoGraciela Diaz de Delgado...
    146-156页
    查看更多>>摘要：The room-temperature X-ray powder diffraction data for bosentan monohydrate, an API used in the treatment of pulmonary arterial hypertension, is presented. Bosentan monohydrate is monoclinic, P21/c (No. 14), with unit cell parameters a = 12.4520(7) A, b = 15.110(1) A, c = 15.0849 (9) A, β = 95.119(5)°, V = 2827.0(3) A~3, Z = 4. All the diffractionmaxima recorded were indexed and are consistent with the P21/c space group. The crystal structure of this material corresponds to the phase associated with Cambridge Structural Database entry NEQHEY, which was determined at 123 K. The successful Rietveld refinement, carried out with TOPAS-Academic, showed the singlephase nature of the material and the good quality of the data. A comprehensive analysis of intra- and intermolecular interactions corroborates that the structure is dominated by extensive hydrogen bonding, accompanied by C H…π and π…π interactions. Hirshfeld surface analysis and fingerprint plots indicate that the most important interactions are H…H and O…H/H…O in bosentan and the water molecule and C…H/H…C interactions in bosentan.
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of sparsentan, C_(32)H_(40)N_4O_5S

    James A. KadukAnja DosenThomas Blanton
    157-161页
    查看更多>>摘要：The crystal structure of sparsentan has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Sparsentan crystallizes in space group P-1 (#2) with a = 11.4214(8), b = 12.0045(9), c = 14.1245(12) A, α = 97.6230(22), β = 112.4353(16), γ = 110.2502(11)°, V = 1599.20(6) A~3, and Z = 2 at 298 K. The crystal structure consists of an isotropic packing of dimers of sparsentan molecules, linked by N–H…O=S hydrogen bonds. Several intra- and intermolecular C–H…O and C–H…N hydrogen bonds also link the molecules. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of trametinib dimethyl sulfoxide, C_(26)H_(23)FIN_5O_4(C_2H_6OS)

    James A. KadukAnja DosenTom N. Blanton
    162-167页
    查看更多>>摘要：The crystal structure of trametinib dimethyl sulfoxide has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Trametinib dimethyl sulfoxide crystallizes in space group P-1 (#2) with a = 10.7533(4), b = 12.6056(5), c = 12.8147(6)A, α = 61.2830(8), β = 69.9023(11), γ = 77.8038(10)°, V = 1,428.40(3) A~3, and Z = 2 at 298 K. The crystal structure contains hydrogen-bonded trametinib and dimethyl sulfoxide (DMSO) molecules. These are arranged into layers parallel to the (101) plane. There are two strong classical hydrogen bonds in the structure. One links the trametinib and DMSO molecules. Another is an intramolecular hydrogen bond. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.
      原文链接:
    • NETL
    • NSTL
    • Cambridge Univ Press

    Crystal structure of aprocitentan Form A, C_(16)H_(14)Br_2N_6O_4S

    James A. KadukAnja DosenTom N. Blanton
    168-174页
    查看更多>>摘要：The crystal structure of aprocitentan FormA has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Aprocitentan Form A crystallizes in space group P-1 (#2) with a = 11.7381(11), b = 10.6771(12), c = 9.6624 (5) A, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) A~3, and Z = 2 at 298 K. The crystal structure consists of layers of aprocitentan molecules, approximately along the 1,-7,7 plane. N–H…N hydrogen bonds link the molecules within these layers. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.
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    • NETL
    • NSTL
    • Cambridge Univ Press

    Calendar of Forthcoming Meetings

    Gang Wang
    175-176页
    查看更多>>摘要：June 30 to July 2, 2025 Diffusion Fundamentals XI-Spreading in Nature, Technology, and Society Northwestern University, Evanston, Illinois, USA July 6–10, 2025 International Conference on Neutron Scattering (ICNS 2025) Copenhagen, Denmark/Lund, Sweden July 9, 2025 ICNS 2025 Mini-Symposium: Magnetic SAS Data Analysis -State-of-the-Art and Future Improvements Bella Center, Copenhagen, Denmark July 7–10, 2025 6th International Conference on Light Materials-Science and Technology (LightMAT 2025) Montreal, Quebec, Canada July 14–18, 2025 19th International Conference on X-Ray Absorption Fine Structure (XAFS 19) Chicago, Illinois, USA July 18–20, 2025 4th Conference on Physics under Synergetic Extreme Conditions (Synergetic Extreme Condition User Facility [SECUF 2025]) Swan Lake View Hotel, Huairou, Beijing, China July 18–23, 2025 75th Annual Meeting of the American Crystallographic Association Lombard, Illinois, USA July 28–31, 2025 MLZ (Heinz Maier-Leibnitz Zentrum) Conference 2025: Neutrons for Fusion and Nuclear Applications Schloss Fuerstenried, Munich, Germany.
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    • NETL
    • NSTL