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Powder Diffraction Journal
Volume 29 – 2014

Powder Diffraction – Vol. 29 Number 1 – March 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.

TECHNICAL ARTICLES

Sibin Zuo, Haiyun Zhang, Jun Wang and Wenjun Wang
Ultraviolet emission from high-quality crystalline ultra-long AlN whiskers (3)

K. Huang, M. Lei, Y.J. Wang, C. Liang, C.X. Ye, X.S. Zhao, Y.F. Li, R. Zhang, D.Y. Fan and Y.G. Wang
Green hydrothermal synthesis of CeO2 NWs–reduced graphene oxide hybrid with enhanced photocatalytic activity (8)

Abderrahim Aatiq and My Rachid Tigha
Structure of a new CaII1/3SbV1/6BiIII1/2PO4 phosphate (14)

Sytle M. Antao and Allison M. Klincker
Crystal structure of a birefringent andradite–grossular from Crowsnest Pass, Alberta, Canada (20)

Ana Palčić, Ivan Halasz and Josip Bronić
Crystal structure of copper(II) citrate monohydrate solved from a mixture powder X-ray diffraction pattern (28)

Armel Le Bail
On two new K2FeF5 forms (33)

NEW DIFFRACTION DATA

H.A. Camargo, N.J. Castellanos, C.C. Rosas and J.A. Henao
Synthesis and X-ray diffraction data of dichlorodioxido (4,4-dimethoxycarbonyl-2,2′-bipyridyl) molybdenum(VI) (42)

Pei Xiao Tang, Xiao Qing Wu, Li Li Zhang, Qiang Cheng and Hui Li
X-ray powder diffraction data for norethindrone (46)

Li Li Zhang, Dan Xiao, Xia Lin, Wei Luo, Si Li and Hui Li
X-ray powder diffraction data for schisanhenol (48)

Kai Lin Xu, Bing Liang, Xiao Qing Wu, Li Li Zhang, Pei Xiao Tang and Hui Li
X-ray powder diffraction data for levetiracetam (51)

H.A. Camargo, A. Sánchez, J.A. Henao, Arnold R. Romero Bohórquez and Vladimir V. Kouznetsov
Synthesis and X-ray diffraction data of 2-ethyl-6-(pyridin-4-yl)-7H-indeno[2,1-c]
quinoline
(53)

Liuqing Liang, Ming Qin, Zhao Lu, Degui Li, Bing He and Lingmin Zeng
Powder diffraction data of the Ho2AlGe3 ternary compound (58)

R. Toro, J. Contreras, G. Díaz de Delgado, J. M. Delgado, J.L. Pinto and J.A. Henao
Three new structural forms of thiocolchicoside, a muscle relaxant, as shown by X-ray powder diffraction (62)

LABORATORY NOTE

Ralph Rowe, Joel D. Grice and Rémy S. Poulin
Differentiating veatchite polytypes using X-ray powder diffraction (69)

CRYSTALLOGRAPHY EDUCATION

Luca Lutterotti, Roman Vasin and Hans-Rudolf Wenk
Rietveld texture analysis from synchrotron diffraction images. I. Calibration and basic analysis (76)

INTERNATIONAL REPORTS

Norberto Masciocchi, Simona Galli and Antonietta Guagliardi
Report on the MISSCA 2013 International Crystallographic Conference (85)

Winnie Wong-Ng
The 2013 Materials Science &Technology Conference & Exhibition (MS&T’13) (89)

CALENDARS

Gang Wang – Calendar of Forthcoming Meetings Powder Diffraction March 2014 (92)

Gang Wang – Calendar of Short Courses & Workshops Powder Diffraction March 2014 (93)

Powder Diffraction – Vol. 29 Number 2 – June 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.  For information about subscribing please contact:

Cambridge University Press
1 Liberty Plaza, Floor 20
New York NY 10006, USA
Phone: (212) 337-5000
Toll Free: 1 800-872-7423

EDITORIAL

Tom Blanton
A new Editor-in-Chief for Powder Diffraction journal (95)

Tom Blanton and George Havrilla
Sixty-second Denver X-ray Conference and selected papers for the special June Powder Diffraction issue (96)

TECHNICAL ARTICLES

Mark A. Rodriguez, Nelson S. Bell, James J. M. Griego, Cynthia V. Edney, and Paul G. Clem
In-situ monitoring of vanadium dioxide formation using high-temperature XRD (97)

Stacy D. Gates, Thomas N. Blanton, and Timothy G. Fawcett
A new “chain” of events: polymers in the Powder Diffraction File™ (PDF® ) (102)

T. N. Blanton, J. A. Kaduk, and Q. Johnson
X-ray diffraction characterization of a distorted Debye–Scherrer film strip – the effect of deacetylation on cellulose triacetate and an improved structural model for cellulose II (108)

Bob B. He
Materials characterization from diffraction intensity distribution in the γ-direction (113)

H. Vogt, A. Last, J. Mohr, F. Marschall, K.-U. Mettendorf, R. Eisenhower, and M. Simon
Low-cost Rolled X-ray Prism Lenses to increase photon flux density in diffractometry experiments (118)

Sudheer Bandla, Masoud Allahkarami, and Jay C. Hanan
Out-of-plane orientation and crystallinity of biaxially stretched polyethylene terephthalate (123)

Michael Mantler
The electronic age: energy-dispersive X-ray analysis and other modern techniques to the present and beyond (127)

A. Haase, M. Klatt, A. Schafmeister, R. Stabenow, and B. Ortner
The generalized sin2ψ method: An advanced solution for X-ray stress analysis in textured materials (133)

Takao Moriyama, Atsushi Morikawa, Makoto Doi, and Scott Fess
Aerosol filter analysis using polarized optics EDXRF with thin-film FP method (137)

H. Pöllmann and R. Kaden
X-ray investigations of solid solutions of monocalcium aluminate and monostrontium aluminate important phases in cement and phosphorescence materials (141)

Huifang Xu, Chenxiang Li, Duanwei He, and Yingbing Jinag
Stability and structure changes of Na-titanate nanotubes at high temperature and high pressure (147)

Koji Akioka, Takashi Nakazawa, Takashi Doi, Masahiro Arai, and Kouichi Tsuji
Underfilm corrosion of steel sheets observed by confocal 3D-XRF technique (151)

Martina Schmeling, Bruce I. Gaynes, and Susanne Tidow-Kebritchi
Heavy metal analysis in lens and aqueous humor of cataract patients by total reflection X-ray fluorescence spectrometry (155)

Waleed Amin Abuhani, Nabanita Dasgupta-Schubert, and Luis Manuel Villaseñor Cendejas
Characterizing fundamental parameter-based analysis for soil–ceramic matrices in
polarized energy-dispersive X-ray fluorescence (PEDXRF) spectrometry
(159)

Mathieu Bouchard, Alex Milliard,Sebastien Rivard, andSharon Ness
ISO 9516-1 simplified borate fusion/WDXRF analytical method for iron ore including total iron analysis: Part 2 (170)

Masoud Allahkarami, and Jay C. Hanan
Residual stress and quantitative phase mapping on complex geometries (176)

NEW DIFFRACTION DATA

L.R. Morantes, C.F. Medina, J.A. Henao, V.V. Kouznetsov, and H.A. Camargo
Synthesis and X-ray diffraction data of 1-N-(3-pyridylmethyl)aminonaphthalene hydrochloride (186)

Zhi Jian He, Guo Fei Qian, Li Li Zhang, Hui Li, and Shun Yao
X-ray powder diffraction data for [C6Trop]+[PF6], C14H27NOPF6 (190)

Di Wu, Shan Shan Li, Kai Lin Xu, Li Li Zhang, Xiao Qing Wu, and Hui Li
X-ray powder diffraction data for loratadine (C22H23ClN202) (193)

Xiao Qing Wu, Pei Xiao Tang, Shan Shan Li, Li Li Zhang, and Hui Li
X-ray powder diffraction data for meloxicam, C14H13N3O4S2 (196)

RAPID COMMUNICATIONS

J.A. Kaduk, C.E. Crowder, K. Zhong, T.G. Fawcett, and M.R. Suchomel
Powder X-ray diffraction of vancomycin hydrochloride, C66H76Cl3N9O24 (199)

J.A. Kaduk, C.E. Crowder, K. Zhong, T.G. Fawcett, and M.R. Suchomel
Powder X-ray diffraction of risedronate sodium hemipentahydrate, C7H10NNaO7P2(H2O)2.5 (200)

J.A. Kaduk, C.E. Crowder, K. Zhong, T.G. Fawcett, and M.R. Suchomel
Powder X-ray diffraction of ibandronate sodium monohydrate, C9H22NNaO7P2(H2O) (201)

J.A. Kaduk, C.E. Crowder, K. Zhong, T.G. Fawcett, and M.R. Suchomel
Powder X-ray diffraction of albuterol sulfate (C13H22NO3)2SO4 (202)

INTERNATIONAL REPORTS

Eileen Jennings
ICDD Annual Spring Meetings (203)

José Miguel Delgado
First Latin American Crystallography Meeting, held in Córdoba, Argentina (214)

CALENDAR

Gang Wang – Calendar of Forthcoming Meetings (216)

Gang Wang – Calendar of Short Courses & Workshops (218)

Powder Diffraction – Vol. 29 Number 3 – September 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.  For information about subscribing please contact:

Cambridge University Press
1 Liberty Plaza, Floor 20
New York NY 10006, USA
Phone: (212) 337-5000
Toll Free: 1 800-872-7423

EDITORIAL

Tom Blanton, Editor-in-Chief (interim)
Powder Diffraction: Here for you now and in the future (171)

CRYSTALLOGRAPHY EDUCATION

Hans-Rudolf Wenk, Luca Lutterotti, Pamela Kaercher, WaruntornKanitpanyacharoen, Lowell Miyagi and
Roman Vasin
Rietveld texture analysis from synchrotron diffraction images. II. Complex
multiphase materials and diamond anvil cell experiments
(172)

TECHNICAL ARTICLES

Sytle M. Antao and Stephanie A. Round
Crystal chemistry of birefringent spessartine (185)

Xiaopeng Zeng, Jingjing Yang, Lizhen Zhang, Lijuan Chen and Wenxia Yuan
Homogeneous dispersion of high-conductive reduced graphene oxide sheets for polymethylmethacrylate nanocomposites (193)

X.Y. Li, B. Zhang, Z.G. Zhang, L.H. He, H. Li, X.J. Huang and F.W. Wang
Crystallographic structure of LiFe1−xMnxPO4 solid solutions studied by neutron powder diffraction (200)

Naoki Takani and Hisanori Yamane
Structure analysis of CaTi1−xSnxO3 (x = 0.0–1.0) solid solutions (206)

W. Wong-Ng, J.A. Kaduk, G. Tan, Y. Yan and X. Tang
X-ray powder reference patterns of the Fe(Sb2+xTe1−x) skutterudites for thermoelectric applications (212)

Y. Fujii
Improvement of surface and interface roughness estimation on X-ray reflectivity (217)

James A. Kaduk, Cyrus E. Crowder, Kai Zhong, Timothy G. Fawcett and Matthew R. Suchomel
Crystal structure of atomoxetine hydrochloride (Strattera), C17H22NOCl (221)

James A. Kaduk, Cyrus E. Crowder, Kai Zhong, Timothy G. Fawcett and Matthew R. Suchomel
Crystal structure of dutasteride (Avodart), C27H20F6N2O2 (226)

Dipak K. Hazra, Soumen Ghosh, Paramita Chatterjee, Somnath Ghosh, Monika Mukherjee and Alok K. Mukherjee
C–H···O and C–H···X (X = Cl/Br) hydrogen bond tuned supramolecular assembly: a combined X-ray powder diffraction and Hirshfeld surface analysis (232)

NEW DIFFRACTION DATA

A. Dugarte, J. Contreras, G. Díaz de Delgado, J.M. Delgado, J.L. Pinto and J.A. Henao
X-ray powder diffraction data of the antifungal agents, clotrimazole and fluconazole monohydrate (241)

Shan Shan Li, Xiao Qing Wu, Qing Wang, Pei Xiao Tang and Hui Li
X-ray powder diffraction data for bisacodyl, C22H19NO4 (247)

Degui Li, Ming Qin, Liuqing Liang, Zhao Lu, Shuhui Liu, Caimin Huang, Bing He and Lingmin Zeng
The X-ray powder diffraction data for CeCo3Ni2 (250)

Silvioney A. Silva, Norberto Masciocchi and Alexandre Cuin
Crystal structures of N,N′-bis(thiophen-2-ylmethyl)ethane-1,2-diaminium hydrochloride and of its [AuCl4]− salt solved by powder diffraction (252)

LABORATORY NOTES

Timothy Greening
Identification of α-phase crystallization Pigment Red 254 in artist’s paints by powder X-ray diffraction (259)

INTERNATIONAL REPORTS

David Taylor and David Rendle
International Report: BCA Spring Meeting 2014 (263)

CALENDARS

Gang Wang – Calendar of Forthcoming Meetings Powder Diffraction September 2014 (267)

Gang Wang – Calendar of Short Courses & Workshops Powder Diffraction September 2014 (268)

Powder Diffraction – Vol. 29 Number 4 – December 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.

EDITORIAL

Tom Blanton, ICDD Principal Scientist and Database Manager
Powder Diffraction Journal December issue and Supplements (317)

TECHNICAL ARTICLES

Hiroki Banno, Takaaki Hanai, Toru Asaka, Koji Kimoto, Hiromi Nakano and Koichiro Fukuda
Electron-density distribution and disordered crystal structure of 12H-SiAlON, SiAl5O2N5 (318)

Sytle M. Antao
Crystal structure of morimotoite from Ice River, Canada (325)

Oriol Vallcorba, Rosa Adam, Jordi Rius, Rafael Ballesteros, José M. Amigó and Belén Abarca
Synthesis and crystal structures of two novel triazolopyridine compounds solved by local L.S. minimizations from powder diffraction data (331)

Kirk C. Ross, Joseph A. Petrus and Andrew M. McDonald
An empirical assessment of two-dimensional (2D) Debye–Scherrer-type image-plate X-ray diffraction data collapsed into a 1D diffractogram (337)

Sytle M. Antao
Schorlomite and morimotoite: what’s in a name? (346)

J. Wang, M. Zhao, S. F. Jin, D. D. Li, J.W. Yang,W. J. Hu and W. J. Wang
Debye temperature of wurtzite AlN determined by X-ray powder diffraction (352)

S. Lin, X. S. Zhao, Y. F. Li, C. Liang, K. Huang, Y. Sheng, H. Wang, C. X. Ye, X. Xu, Y. F. Zhou, D. Y. Fan, Y. F. Shang, H. J. Yang, R. Zhang, Y. G. Wang and M. Lei
One-step synthesis of Ag–reduced graphene oxide nanocomposites and their surfaceenhanced Raman scattering activity (356)

Afef Ghouili, Jan Rohlicek, Taïcir Ben Ayed and Rached Ben Hassen
Crystal structure determination from powder diffraction data of the coumarin vanillin chalcone (361)

P. Ferrer, I. da Silva, J. Rubio – Zuazo and G. R. Castro
Synthesis and crystal structure of the novel metal organic framework Zn (C3H5NO2S)2 (366)

W. Wong-Ng, J. A. Kaduk, M. Luong and Q. Huang
X-ray diffraction study and powder patterns of double-perovskites Sr2RSbO6 (R = Pr, Nd, Sm, Eu, Gd, Dy, Ho, Y, Er, Tm, Yb, and Lu) (371)

NEW DIFFRACTION DATA

Sandra Amaya, Johana Arboleda and Adriana Echavarría
Synthesis and characterization of a new trimetallic compound (NH4)Ni2.4Co0.6O(OH)(MoO4)2•1.5H2O (379)

J. Maixner, J. Rohlícek, C . Florián, J. Vynuchal and F. Alafid
X-ray powder diffraction data for monosodium salt azobarbituric acid dihydrate [C8H5N6O6Na.2H2O] (383)

A. A. Babaryk, I. V. Odynets, S. Khainakov and N. S. Slobodyanik
Synthesis and X-ray powder diffraction data of Ba2.64Ta11.25O30.81 (385)

R. Pažout, J. Maixner, A. Sokolohorskyj and J. Merna
X-ray powder diffraction data for Copper (II). bis[(2E)-3-methoxy-2-[(2,4,6-trimethylphenyl)imino]-4-[(2,4,6-trimethylphenyl)imino-κN]-3-pentanolato-κO] complex (389)

Bing He, Ming Qin, Degui Li, Liuqing Liang and Lingmin Zeng
Powder diffraction data of the PrAlFeNi3 quaternary compound (393)

CRYSTALLOGRAPHY EDUCATION

Shanke Liu, He Li and Jianming Liu
Obtaining optimal structural data from X-ray powder diffraction using the Rietveld method (396)

INTERNATIONAL REPORTS

O. Levin, S. Kazakov and E. Antipov
Solid Energy: a Report on the 18th International Symposium on the Reactivity of Solids (404)

José Miguel Delgado
XII Meeting of the Mexican Society of Crystallography (407)

Robert J. Papoular
The International EXPO/SIR 2014 Workshop—10–13 June 2014 (410)

CALENDARS

Gang Wang – Calendar of Forthcoming Meetings Powder Diffraction December 2014 (413)

Gang Wang – Calendar of Short Courses & Workshops Powder Diffraction December 2014 (415)

Powder Diffraction – Vol. 29 Number S1 – December 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.  For information about subscribing please contact:

Cambridge University Press
1 Liberty Plaza, Floor 20
New York NY 10006, USA
Phone: (212) 337-5000
Toll Free: 1 800-872-7423

EDITORIAL

Vanessa K. Peterson and Nathan A.S. Webster
Proceedings of the 2014 Australian X-ray Analytical Association Workshops, Conference, and Exhibition (S1)

TECHNICAL ARTICLES

Pamela S. Whitfield
Diffraction studies from minerals to organics: lessons learned from materials analyses (S2)

Damian B. Gore, Mark P. Taylor, R. Gary Pritchard and Kirstie A. Fryirs
On-site teaching with XRF and XRD: training the next generation of analytical X-ray professionals (S8)

Thomas A. Whittle and Siegbert Schmid
Structural investigation of tungsten bronze-type relaxor ferroelectrics in the BaxSr3−xTiNb4O15 system (S15)

Nobuo Ishizawa
Calcite V: a hundred-year-old mystery has been solved (S19)

A.M. Paradowska, N. Larkin, H. Li, Z. Pan, C. Shen and M. Law
Neutron diffraction residual stress measurements of welds made with pulsed tandem gas metal arc welding (PT-GMAW) (S24)

Sarah J. Kelloway, Colin R. Ward, Christopher E. Marjo, Irene E.Wainwright and David R. Cohen
Calibration for ED-XRF profiling of coal cores for the Itrax Core Scanner (S28)

Moshiul Alam, Tracey Hanley, Wei Kong Pang, Vanessa K. Peterson and Neeraj Sharma
Comparison of the so-called CGR and NCR cathodes in commercial lithium-ion batteries using in situ neutron powder diffraction (S35)

Damian B. Gore and Ian Snape
50 kGy of gamma irradiation does not affect the leachability of mineral soils and sediments (S40)

Marco Sommariva, Milen Gateshki, Jan-André Gertenbach, Joerg Bolze, Uwe König, Bogdan Stefan Vasile and Vasile-Adrian Surdu
Characterizing nanoparticles with a laboratory diffractometer: from small-angle to total X-ray scattering (S47)

Nathan A. S. Webster, Mark I. Pownceby, Ian C. Madsen, Andrew J. Studer and Justin A. Kimpton
In situ diffraction studies of iron ore sinter bonding phase formation: QPA considerations and pushing the limits of laboratory data collection (S54)

Wei Kong Pang, Vanessa K. Peterson, Neeraj Sharma, Je-Jang Shiu and She-huang Wu
Structure of the Li4Ti5O12 anode during charge-discharge cycling (S59)

Markus Gräfe, Craig Klauber, Bee Gan and Ryan V. Tappero
Synchrotron X-ray microdiffraction (μXRD) in minerals and environmental research (S64)

Nathan A. S. Webster, Chris D. Ling and Frank J. Lincoln
Structure–property relationships in fluorite-type Bi2O3–Yb2O3–PbO solid-electrolyte materials (S73)

Uwe König, Thomas Degen and Nicholas Norberg
PLSR as a new XRD method for downstream processing of ores: – case study: Fe2+ determination in iron ore sinter (S78)

Anita M. D’Angelo, Nathan A. S. Webster and Alan L. Chaffee
Characterisation of the phase-transformation behaviour of Ce2O(CO3)2· H2O clusters synthesised from Ce(NO3)3· 6H2O and urea (S84)

Jian Li, Robbie G. McDonald, Anna H. Kaksonen, Christina Morris, Suzy Rea, Kayley M. Usher, Jason Wylie, Felipe Hilario and Chris A. du Plessis
Applications of Rietveld-based QXRD analysis in mineral processing (S89)

Stephen H. Ogilvie, Samuel G. Duyker, Peter D. Southon, Vanessa K. Peterson and Cameron J. Kepert
Host–guest adsorption behavior of deuterated methane and molecular oxygen in a porous rare-earth metal–organic framework (S96)

Joel N. O’Dwyer, James R. Tickner and Greg J. Roach
Predicting the accuracy of mineral phase analysis by X-ray diffraction using Monte Carlo modelling (S102)

Powder Diffraction – Vol. 29 Number S2 – December 2014

Abstracts, Editorials, and International Reports from Powder Diffraction are now available online free of charge. To view the abstracts with option to purchase articles or login if you have a subscription, please visit Cambridge Journals Online.  For information about subscribing please contact:

Cambridge University Press
1 Liberty Plaza, Floor 20
New York NY 10006, USA
Phone: (212) 337-5000
Toll Free: 1 800-872-7423

EDITORIAL

Brian H. Toby
Computer Software, Powder Diffraction, and Science (S1)

TECHNICAL ARTICLES

Brian H. Toby and Robert B. Von Dreele
What’s new in GSAS-II (S2)

Daniel Louër and Ali Boultif
Some further considerations in powder diffraction pattern indexing with the dichotomy method (S7)

Thomas Degen, Mustapha Sadki, Egbert Bron, Uwe König and Gwilherm Nénert
The HighScore suite (S13)

Jason C. Cole, Elena A. Kabova and Kenneth Shankland
Utilizing organic and organometallic structural data in powder diffraction (S19)

Diane E. Sagnella and Emily Foster
Genie: new software for rapid submission of powder diffraction data to the ICDD powder diffraction file™ (S31)

Z. Matej, A. Kadlecová, M. Janecek, L. Matejová, M. Dopita and R. Kužel
Refining bimodal microstructure of materials with MSTRUCT (S35)

Werner Kaminsky, Trevor Snyder, Jennifer Stone-Sundberg and Peter Moeck
One-click preparation of 3D print files (*.stl, *.wrl) from *.cif (crystallographic information framework) data using Cif2VRML (S42)

CRYSTALLOGRAPHY EDUCATION

Vidya M. Ayer, Sheila Miguez and Brian H. Toby
Why scientists should learn to program in Python (S48)

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