Powder diffraction file (inorganic amd organic) data books, sets 1 to 8 and 9 to 13. International Centre for Diffraction Data International Centre for Diffraction Data 1601 Park Lane, Swarthmore Pennsylvania 19081–2389 U.S.A., 1991, 1066 and 1091 P. Price

1994 ◽  
Vol 29 (3) ◽  
pp. 324-324
Author(s):  
W. Schmitz
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction File

On racemic and L-malates: a comparison of their crystal structures

2004 ◽  
Vol 219 (2) ◽  
Author(s):  
Michel Fleck ◽  
Ekkehart Tillmanns ◽  
Ladislav Bohatý ◽  
Peter Held
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
Space Group ◽  
X Ray

AbstractThe crystal structures of eight different L-malates have been determined and refined from single-crystal X-ray diffraction data. The compounds are the monoclinic (space groupIn addition, for all the compounds, powder diffraction data were collected, analysed and submitted to the powder diffraction file (PDF).

On the Need for Users of the Powder Diffraction File to Update Regularly

1987 ◽  
Vol 2 (2) ◽  
pp. 84-87 ◽  
Author(s):  
Ron Jenkins ◽  
Mark Holomany ◽  
Winnie Wong-Ng
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Review Process ◽  
Quality Of Data ◽  
Powder Diffraction File ◽  
Editorial Review

AbstractThe International Centre for Diffraction Data has an ongoing program to ensure the quality of data in the Powder Diffraction File (PDF) reflects current requirements of the powder diffraction community. Annual updates are made available, comprising of around 1800 new patterns and 200 replacement patterns, but current statistics indicate that only about 20% of users of the PDF take advantage of these updates. This paper reviews changes which have been inplemented in the editorial review process to continuously monitor and review pattern quality and gives examples of better data which have resulted from these changes.

Upgrading Sulfide Mineral Patterns for the ICDD Powder Diffraction File

1994 ◽  
Vol 38 ◽  
pp. 107-115
Author(s):  
G. J. McCarthy ◽  
D. G. Grier ◽  
P. Bayliss
Keyword(s):  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Essential Role ◽  
Experimental Methods ◽  
Sulfide Mineral ◽  
Powder Diffraction File ◽  
Mineral Powder

Abstract The majority of sulfide mineral patterns in the International Centre for Diffraction Data Mineral Powder Diffraction File have historically been of low quality (e.g., FN < 10 and qualitative intensities). A five-year study has resulted in upgrading approximately 20% of the poorer quality patterns and will triple the number of “star quality” patterns. This paper describes the experimental methods used to obtain these upgraded patterns. The essential role of diffraction pattern calculations and diffractogram simulations is stressed.

Powder X-Ray Diffraction Data of Florencite-(Nd)

1986 ◽  
Vol 1 (4) ◽  
pp. 330-330 ◽  
Author(s):  
Joan Fitzpatrick
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Microscopic Examination ◽  
Spectrographic Analysis ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Fracture Surfaces ◽  
Franciscan Complex ◽  
Marin County

Florencite-(Nd) [(Nd,Ce)Al3(PO4)2(OH)6], was first described by Milton and Bastron (1971) from fracture surfaces in weathered cherts of the Franciscan Complex, south of Sausalito in Marin County, California. Florencite-(Nd) occurred there as a moderate-brown pulverulent earthy material; individual crystals were not discernible under microscopic examination. A semi-quantitative spectrographic analysis showed the presence of Nd (3 wt. %) and Ce (0.5 wt. %). No powder data for florencite-(Nd) exists in the current powder diffraction file.

New X-ray powder diffraction data for two triborates CsB3O5(CBO) and TlB3O5(TBO)

1999 ◽  
Vol 14 (3) ◽  
pp. 234-236 ◽  
Author(s):  
M. Touboul ◽  
N. Pénin ◽  
L. Seguin
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Space Group ◽  
X Ray ◽  
Figures Of Merit ◽  
Diffraction Patterns ◽  
Better Than

Precise X-ray powder diffraction patterns of two isostructural triborates, CsB3O5(CBO) and TlB3O5(TBO), have been collected on a D5000 diffractometer with a primary monochromated beam (λ CuKα1=1.5406 Å). Refinement of indexed reflections in the space group P212121 led to: a=6.201(1) Å, b=8.514(2) Å, c=9.176(2) Å, Z=4, Dx=3.363 for CBO and a=5.2156(4) Å, b=8.2659(6) Å, c=10.2240(9) Å, Z=4, Dx=4.773 for TBO. The Smith–Snyder figures of merit are F30=53.0 (0.0101, 56) for CBO and F30=112.9 (0.0074, 36) for TBO. These values are much better than the previous ones published in Powder Diffraction File.

Crystal structure of citalopram hydrobromide, C20H22FN2OBr

2016 ◽  
Vol 31 (3) ◽  
pp. 176-184
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
X Ray ◽  
Van Der Waals Attraction

The crystal structure of citalopram hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Citalopram hydrobromide crystallizes in space group P21/c (#14) with a = 10.766 45(6), b = 33.070 86(16), c = 10.892 85(5) Å, β = 90.8518(3)°, V = 3878.03(4) Å3, and Z = 8. N–H⋯Br hydrogen bonds are important to the structure, but the crystal energy is dominated by van der Waals attraction. The powder pattern was submitted to International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.

Crystal structure of tezacaftor Form A, C26H27F3N2O6

2021 ◽  
Vol 36 (1) ◽  
pp. 56-62
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
X Ray

The crystal structure of tezacaftor Form A has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tezacaftor Form A crystallizes in space group C2 (#5) with a = 21.05142(6), b = 6.60851(2), c = 17.76032(5) Å, β = 95.8255(2)°, V = 2458.027(7) Å3, and Z = 4. The crystal structure is dominated by van der Waals interactions. O–H⋯O hydrogen bonds link the molecules in chains along the b-axis, and there are a variety of C–H⋯O hydrogen bonds, both intra- and intermolecular. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Powder Diffraction Data and Unit Cell of Kutnohorite

1988 ◽  
Vol 3 (3) ◽  
pp. 172-174 ◽  
Author(s):  
Laszlo Farkas ◽  
Beda H. Bolzenius ◽  
Georg Will
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Profile Analysis ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Powder Diffraction File ◽  
Data Set ◽  
Cell Parameters ◽  
Computer Controlled

AbstractX-ray powder diffraction data, unit cell parameters and chemical data published previously for kutnohorite, the manganese-rich double carbonate mineral, are critically evaluated and compared with new measurements on a specimen from Chvaletice, Czechoslovakia with a composition Ca (Mn0.64Mg0.23Fe0.13)(CO3)2. Data were collected with a computer controlled diffractometer and analysed with profile analysis techniques. The new powder diffraction data set yields much better data and unit cell parameters than the earlier ones given for kutnohorite on PDF 11-345 (Powder Diffraction File, 1987). A least-squares evaluation resulted in ao = 4.8518(3)Å and co = 16.217(2)Å.

The EISI Index: A Search/ Match Tool for Electron Diffraction Phase Analysis

1990 ◽  
Vol 48 (2) ◽  
pp. 514-515
Author(s):  
Ron Anderson ◽  
M. J. Carr ◽  
V. L. Himes ◽  
A. D. Mighell
Keyword(s):  
Electron Diffraction ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Diffraction Intensity ◽  
Chemical Thermodynamic ◽  
Powder Diffraction File ◽  
X Ray ◽  
Unknown Phase ◽  
Intensity Information

The identification of unknown phases using diffraction data and the JCPDS-ICDD Powder Diffraction File (PDF)[1] is a three-step process. First, the Search step rapidly screens the entire PDF to produce a list of candidate solutions that correspond to the unknown phase’s d-spacings and chemistry. Second, the Match step examines closely every aspect of each phase in the candidate list, vs. the unknown, to make the identification. Third, the Decision step: does the solution found make crystal-chemical-thermodynamic sense? A hindrance to the identification process for electron diffraction applications is that the PDF consists of X-ray powder diffraction data. There are two problems: First, while X-ray diffraction intensity data compares well to electron diffraction intensities for randomly-oriented, small-grained specimens, in the main, intensities from the two methods are not the same. The differing intensities exacerbate the problem of unknown phase searching for electron diffraction because X-ray derived Search/Matching methods rely heavily on intensity information.

International Centre for Diffraction Data and American Society for Metals database survey of thermoelectric half-Heusler material systems

2013 ◽  
Vol 28 (1) ◽  
pp. 32-43 ◽  
Author(s):  
Winnie Wong-Ng ◽  
J. Yang
Keyword(s):  
Phase Diagrams ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Materials Selection ◽  
Powder Diffraction File ◽  
X Ray ◽  
Material Systems ◽  
Diffraction Patterns ◽  
American Society ◽  
Related Compounds

Phase diagrams and X-ray powder diffraction patterns provide critical information for thermoelectric (TE) research. We have conducted a survey of phase diagrams and powder diffraction patterns of TE systems in the ASM (American Society for Metals) Metal/Alloy database and ICDD (International Centre for Diffraction Data) PDF (Powder Diffraction File), respectively, for their availability and crystal systems. In this report, we focus on TE materials that have the half-Heusler XYZ structure, and related compounds, based on a set of materials selection rules. We found that among 306 potential XYZ compounds that we have surveyed, 234 have powder diffraction patterns in the PDF, but only 28 have phase diagram information, and 67 do not have any crystallographic information. Among the 234 phases with powder patterns, 84 were reported to have cubic F43m half-Heusler type structure, and the remainder have hexagonal, orthorhombic or other structure types. Some XYZ compounds have both cubic and hexagonal phases. This information will provide the basis for future activities for the improvement of the databases. These activities include filling the missing gaps in both phase equilibria database and the PDF, as well as adding TE and pertinent physical properties to the PDF.

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