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MeSH Review:

Powder Diffraction

Matsuda, R. et al., Tremayne, M. et al., Barnes, P.W. et al., McArdle, P. et al., Jones, M.D. et al., et al.

Azuma, Takata, Saito, Ishiwata, Shimakawa, Takano, Sayer, Stratilatov, Reid, Calderin, Stott, Yin, MacKenzie, Smith, Hendry, Langstaff, Yashima, Itoh, Inaguma, Morii, Mora, Avila, Delgado, Fitch, Brunelli, McArdle, Gilligan, Cunningham, Ryder, Zima, Melánová, Benes, Capková, Trchová, Matejka, Tremayne, Grice, Pyatt, Seaton, Kariuki, Tsui, Price, Cherryman,

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Disease relevance of Powder Diffraction

Weight loss, water content determinations, differential scanning calorimetry and X-ray powder diffraction showed that at low relative humidity (0.1% RH) and ambient temperature (25 degrees C) trehalose dihydrate dehydrates forming the alpha-polymorph [1].

High impact information on Powder Diffraction

Characterizing challenging microcrystalline solids with solid-state NMR shift tensor and synchrotron X-ray powder diffraction data: structural analysis of ambuic acid [2].
We report the results of a neutron powder diffraction study of the La(0.62)Li(0.16)TiO3 perovskite that determined the diffusion path of lithium cations at room temperature [3].
The crystal structure, as determined by synchrotron X-ray powder diffraction, is a heavily distorted double perovskite with Ni(2+) and Mn(4+) ions ordered in a rock-salt configuration [4].
In situ synchrotron X-ray powder diffraction patterns of porous coordination polymers [[Cu(2)(pzdc)(2)(bpy)].G] have been measured (pzdc = pyrazine-2,3-dicarboxylate, bpy = 4,4'-bipyridine) (where G = H(2)O for CPL-2 superset H(2)()O, G = benzene for CPL-2 superset benzene, and G = void for the apohost) [5].
The crystal structure prediction study, using a specifically developed anisotropic atom-atom potential for chlorothalonil, gave as the global minimum in the lattice energy a structure that was readily refined against powder diffraction data to the known form 1 (P2(1)/a) [6].

Biological context of Powder Diffraction

A temperature-controlled X-ray powder diffraction experiment, complemented with TGA and DSC analysis, allowed us to follow changes in the molecular conformation and hydrogen-bond patterns of 4-piperidinecarboxylic acid [7].

Associations of Powder Diffraction with chemical compounds

Neutron powder diffraction measurements reveal that at low levels of lithium intercalation into Y(2)Ti(2)O(5)S(2), the tetragonal symmetry of the host is retained: Li(0.30(5))Y(2)Ti(2)O(5)S(2), I4/mmm, a = 3.80002(2) A, c = 22.6396(2) A, Z = 2 [8].
Real time observation of the hydrothermal crystallization of barium titanate using in situ neutron powder diffraction [9].
The structural and compositional evolution of four members of the ANbWO(6) (A = NH4+, Rb+, H+, K+) defect pyrochlore family have been studied as a function of pressure up to 7 GPa, using a diamond anvil cell and monochromatic synchrotron X-ray powder diffraction [10].
The crystal structure of one of the series of these zirconium diphosphonates, ZrF(O(3)PCH(2))(2)NHC(5)H(11), has been solved "ab initio" by X-ray powder diffraction data [11].
The structure of a new methane hydrate has been solved at 3 GPa from neutron and x-ray powder diffraction data [12].

Gene context of Powder Diffraction

The formation of stoichiomietric BDET-metal precipitates in this process was confirmed using X-ray powder diffraction (XRD), proton nuclear magnetic resonance (1H NMR), and infrared spectroscopy (IR) [13].
DSC measurements and powder diffraction experiments indicate that the binaphthol chromophores show a resistance to crystallization [14].
X-ray powder diffraction and optical birefringence measurements confirm that these are amyloid fibrils [15].
Solid-state nuclear magnetic resonance (NMR) spectroscopy and X-ray powder diffraction were used to investigate the mechanism of trehalose (TRE) stabilization of lipid bilayers [16].
However, 2 underwent desolvation in air at 25 degrees C as suggested by a change in its appearance to opaque crystals and as confirmed by X-ray powder diffraction, DSC, and TGA [17].

Analytical, diagnostic and therapeutic context of Powder Diffraction

Two cyclic ethers, tetrahydrofuran (THF) and tetrahydropyran (THP), were intercalated into vanadyl phosphate and characterized by X-ray powder diffraction, thermogravimetry, and IR and Raman spectroscopy [18].
The degree of relative crystallinity of the samples in the gamma-CD system was measured by (1)H NMR, X-ray powder diffraction (XRD), differential scanning calorimetry (DSC), and modulated-temperature DSC (MTDSC) [19].
X-ray powder diffraction and scanning electron microscopy analyses showed that Cu(II) can react with Fe(II) to produce different morphologies of ferric oxides and subsequently accelerate the dechlorination rate of CCl4 at a high Fe(II) concentration [20].
Reitveld XRD powder diffraction, transmission electron microscopy, infrared and proton nuclear magnetic resonance measurements show that crystalline Si-TCP is associated with the displacement of OH from an initial hydroxyapatite structure [21].
The pharmaceutical compound bicifadine hydrochloride, which has been found to crystallize in two polymorphic forms, has been characterized by thermal analysis, X-ray powder diffraction (XRPD), infrared (IR) spectroscopy, and near-infrared (NIR) spectroscopy [22].

References

Dehydration of trehalose dihydrate at low relative humidity and ambient temperature. Jones, M.D., Hooton, J.C., Dawson, M.L., Ferrie, A.R., Price, R. International journal of pharmaceutics. (2006) [Pubmed]
Characterizing challenging microcrystalline solids with solid-state NMR shift tensor and synchrotron X-ray powder diffraction data: structural analysis of ambuic acid. Harper, J.K., Grant, D.M., Zhang, Y., Lee, P.L., Von Dreele, R. J. Am. Chem. Soc. (2006) [Pubmed]
Crystal structure and diffusion path in the fast lithium-ion conductor La(0.62)Li(0.16)TiO3. Yashima, M., Itoh, M., Inaguma, Y., Morii, Y. J. Am. Chem. Soc. (2005) [Pubmed]
Designed ferromagnetic, ferroelectric Bi(2)NiMnO(6). Azuma, M., Takata, K., Saito, T., Ishiwata, S., Shimakawa, Y., Takano, M. J. Am. Chem. Soc. (2005) [Pubmed]
Guest shape-responsive fitting of porous coordination polymer with shrinkable framework. Matsuda, R., Kitaura, R., Kitagawa, S., Kubota, Y., Kobayashi, T.C., Horike, S., Takata, M. J. Am. Chem. Soc. (2004) [Pubmed]
Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction. Tremayne, M., Grice, L., Pyatt, J.C., Seaton, C.C., Kariuki, B.M., Tsui, H.H., Price, S.L., Cherryman, J.C. J. Am. Chem. Soc. (2004) [Pubmed]
Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid. Mora, A.J., Avila, E.E., Delgado, G.E., Fitch, A.N., Brunelli, M. Acta Crystallogr., B (2005) [Pubmed]
Electronically driven structural distortions in lithium intercalates of the n = 2 Ruddlesden-Popper-type host Y2Ti2O5S2: synthesis, structure, and properties of LixY2Ti2O5S2 (0 < x < 2). Hyett, G., Rutt, O.J., Gál, Z.A., Denis, S.G., Hayward, M.A., Clarke, S.J. J. Am. Chem. Soc. (2004) [Pubmed]
Real time observation of the hydrothermal crystallization of barium titanate using in situ neutron powder diffraction. Walton, R.I., Millange, F., Smith, R.I., Hansen, T.C., O'Hare, D. J. Am. Chem. Soc. (2001) [Pubmed]
Pressure-induced cation migration and volume expansion in the defect pyrochlores ANbWO6 (A = NH4+, Rb+, H+, K+). Barnes, P.W., Woodward, P.M., Lee, Y., Vogt, T., Hriljac, J.A. J. Am. Chem. Soc. (2003) [Pubmed]
Preparation, characterization, and structure of zirconium fluoride alkylamino-N,N-bis methylphosphonates: a new design for layered zirconium diphosphonates with a poorly hindered interlayer region. Costantino, U., Nocchetti, M., Vivani, R. J. Am. Chem. Soc. (2002) [Pubmed]
Transition from cage clathrate to filled ice: the structure of methane hydrate III. Loveday, J.S., Nelmes, R.J., Guthrie, M., Klug, D.D., Tse, J.S. Phys. Rev. Lett. (2001) [Pubmed]
Chemical precipitation of heavy metals from acid mine drainage. Matlock, M.M., Howerton, B.S., Atwood, D.A. Water Res. (2002) [Pubmed]
Glass-forming binaphthyl chromophores. Ostrowski, J.C., Hudack, R.A., Robinson, M.R., Wang, S., Bazan, G.C. Chemistry (Weinheim an der Bergstrasse, Germany) (2001) [Pubmed]
Amyloid fibril formation by A beta 16-22, a seven-residue fragment of the Alzheimer's beta-amyloid peptide, and structural characterization by solid state NMR. Balbach, J.J., Ishii, Y., Antzutkin, O.N., Leapman, R.D., Rizzo, N.W., Dyda, F., Reed, J., Tycko, R. Biochemistry (2000) [Pubmed]
Characterization of the L lambda phase in trehalose-stabilized dry membranes by solid-state NMR and X-ray diffraction. Lee, C.W., Das Gupta, S.K., Mattai, J., Shipley, G.G., Abdel-Mageed, O.H., Makriyannis, A., Griffin, R.G. Biochemistry (1989) [Pubmed]
Solid state properties of an oral iron chelator, 1,2-dimethyl-3-hydroxy-4-pyridone, and its acetic acid solvate. I: Physicochemical characterization, intrinsic dissolution rate, and solution thermodynamics. Chan, H.K., Venkataram, S., Grant, D.J., Rahman, Y.E. Journal of pharmaceutical sciences. (1991) [Pubmed]
Intercalation of cyclic ethers into vanadyl phosphate. Zima, V., Melánová, K., Benes, L., Capková, P., Trchová, M., Matejka, P. Chemistry (Weinheim an der Bergstrasse, Germany) (2002) [Pubmed]
Solid-state NMR investigation of indomethacin-cyclodextrin complexes in PEG 6000 carrier. Wulff, M., Aldén, M., Tegenfeldt, J. Bioconjug. Chem. (2002) [Pubmed]
Reductive dechlorination of carbon tetrachloride in aqueous solutions containing ferrous and copper ions. Maithreepala, R.A., Doong, R.A. Environ. Sci. Technol. (2004) [Pubmed]
Structure and composition of silicon-stabilized tricalcium phosphate. Sayer, M., Stratilatov, A.D., Reid, J., Calderin, L., Stott, M.J., Yin, X., MacKenzie, M., Smith, T.J., Hendry, J.A., Langstaff, S.D. Biomaterials (2003) [Pubmed]
Determination of the polymorphic forms of bicifadine hydrochloride by differential scanning calorimetry-thermogravimetric analysis, X-ray powder diffraction, attenuated total reflectance-infrared spectroscopy, and attenuated total reflectance-near-infrared spectroscopy. McArdle, P., Gilligan, K., Cunningham, D., Ryder, A. Applied spectroscopy. (2005) [Pubmed]

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