Powder Diffraction Journal

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.

Powder Diffraction – Vol. 34 Number 2 – June 2019

---

Editorial

Camden Hubbard
“Select papers from the Denver X-ray Conference, additions to the Metal Organic Framework special collection, and exceptional Technical, Educational and Review papers are included in this Issue of PDJ” (pp. 89–89)
▸ DOI: 10.1017/S0885715619000368

Technical Articles

K.-A. M. Stirrup, M. A. Rodriguez, E. N. Coker, J. J. M. Griego, and T.M. Anderson
“Monitoring of FeS₂ reactions using high-temperature XRD coupled with gas chromatography” (pp. 90)
▸ DOI: 10.1017/S0885715619000320

M. A. Rodriguez, T. T. Amon, J. J. M. Griego, H. Brown-Shaklee, and N. Green
“3D immersive visualization of micro-computed tomography and XRD texture datasets” (pp. 97)
▸ DOI: 10.1017/S0885715619000319

A. C. Vermeulen, C. M. Kube, and N. Norberg
“Implementation of the self-consistent Kröner–Eshelby model for the calculation of X-ray elastic constants for any crystal symmetry” (pp. 103)
▸ DOI: 10.1017/S088571561900037X

F. F. Contreras-Torres
“IndexCub: a ready-to-use set of routines for X-ray diffraction line profile analysis” (pp. 1–9)
▸ DOI: 10.1017/S0885715619000332

O. Barreda, G. R. Lorzing, and E. D. Bloch
“Mechanochemical synthesis of two-dimensional metal-organic frameworks”(pp. 119)
▸ DOI: 10.1017/S0885715619000228

D. Sornadurai, R. M. Sarguna, and V. Sridharan
“Variation of structural parameters in dimethylammonium manganese formate [(CH₃)₂NH₂]Mn(HCOO)₃ by substitution of transition metals (M = Zn, Co and Ni): by powder XRD method”  (pp. 124)
▸ DOI: 10.1017/S0885715619000307

T. G. Fawcett, S. Gates-Rector, A. M. Gindhart, M. Rost, S. N. Kabekkodu, J. R. Blanton, T. N. and Blanton
“Formulation analyses of high-volume prescription drugs” (pp. 130)
▸ DOI: 10.1017/S0885715619000253

J. Schreiner, F. Goetz-Neunhoeffer, J. Neubauer, S. Volkmann, S. Bergold, R. Webler, and D. Jansen
“Advanced Rietveld refinement and SEM analysis of tobermorite in chemically diverse autoclaved aerated concrete” (pp. 143)
▸ DOI: 10.1017/S0885715619000149

S. Ghosh, S. Pramanik, and A. K. Mukherjee
“Structure analysis of a phenylpyrazole carboxylic acid derivative crystallizing with three molecules in the asymmetric unit (Z′ = 3) using X-ray powder diffraction” (pp. 151)
▸ DOI: 10.1017/S0885715619000289

S. Ichikawa, Y. Sakito, and T. Kurisaki
“Mineral analysis of river sand around Mt. Tsukuba for provenance estimation of Atamadai type pottery (2500–1500 BC) from Hinoki site (Tochigi, Japan)” (pp. 159)
▸ DOI: 10.1017/S0885715619000290

Review Article

T. G. Fawcett, S. Gates-Rector, A. M. Gindhart, M. Rost, S. N. Kabekkodu, J. R. Blanton, and T. N. Blanton
“A practical guide to pharmaceutical analyses using X-ray powder diffraction” (pp. 164)
▸ DOI: 10.1017/S088571561900023X

Crystallography Education

K. M. Ginell, C. Horn, R. B. Von Dreele, and B. H. Toby (2019)
“Materials for learning use of GSAS-II” (pp. 184–188)
▸ DOI: 10.1017/S0885715619000241

New Diffraction Data

S. C. Diulus, J. A. Kaduk, A. M. Gindhart, and T. N. Blanton
“Crystal structure of bumetanide, C₁₇H₂₀N₂O₅S” (pp. 189)
▸ DOI: 10.1017/S0885715619000125

Ping-Zhan Si, Jung Tae Lim, Jihoon Park, and Chul-Jin Choi
“X-ray powder diffraction data for Mn₄C” (pp. 196)
▸ DOI: 10.1017/S0885715619000265

International Report

S. Jennings (2019)
“2019 ICDD Spring Meeting 11–15 March – ICDD^® Headquarters” (pp. 198–202)
▸ DOI: 10.1017/S0885715619000393

C. E. M. Campos, K. F. Ulbrich, M. Leoni, N. Masciocchi, F. Bertolotti, and A. Guagliardi (2019)
“Report on the To.Sca.Lat.-1.0 Summer School, total scattering analysis for nanoscience in Latin America” (pp. 203–207)
▸ DOI: 10.1017/S0885715619000113

W. Wong-Ng (2019)
“The 2018 Materials Science &Technology Conference & Exhibition (MS&T18)” (pp. 208–210)
▸ DOI: 10.1017/S0885715619000381

Calendars of Meetings, Short Courses and Workshops

G. Wang (2019)
“Calendar of Forthcoming Meetings” (pp. 211–212)
▸ DOI: 10.1017/S0885715619000344

G. Wang (2019)
“Calendar of Short Courses and Workshops” (pp. 213–214)
▸ DOI: 10.1017/S0885715619000356

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.

Powder Diffraction – Vol. 34 Number 3 – September 2019

---

Editorial

Camden Hubbard
Exceptional technical, educational, and diffraction data articles are included in this issue of PDJ
(p. 215)
▸ DOI: 10.1017/S0885715619000599

Technical Articles

W. Wong-Ng, H. G. Nguyen, L. Espinal, D. W. Siderius and J. A. Kaduk
Powder X-ray structural studies and reference diffraction patterns for three forms of porous aluminum terephthalate, MIL-53(A1) (pp. 216-226)
▸ DOI: 10.1017/S0885715619000460

E. Cockayne
Density functional theory meta GGA study of water adsorption in MIL-53(Cr) (pp. 227-232) (pp. 97)
▸ DOI: 10.1017/S0885715619000587

Justin R. Blanton, Robert J. Papoular and Daniel Louër
PreDICT: A graphical user interface to the DICVOL14 indexing software program for powder diffraction data. (pp. 233-241)
▸ DOI: 10.1017/S0885715619000514

J. Anike, R. Derbeshi, W. Wong-Ng, W. Liu, D. Windover, N. King, S. Wang, J. A. Kaduk and Y. Lan
Structural and optical properties of Ba(Co_1−xZn_x)SiO₄ (x = 0.2, 0.4, 0.6, 0.8) (pp. 242-250)
▸ DOI: 10.1017/S0885715619000447

P. Stacey
A study to assess the performance of an “X-ray powder diffraction with Rietveld” approach for measuring the crystalline and amorphous components of inhalable dust collected on aerosol sampling filters (pp. 251-259)
▸ DOI: 10.1017/S0885715619000423

Crystallography Education Article

Mohammad Bagher Fathi
History of the reciprocal lattice. (pp. 260-266)
▸ DOI: 10.1017/S0885715619000496

New Diffraction Data

Austin M. Wheatley, James A. Kaduk, Amy M. Gindhart and Thomas N. Blanton
Crystal structures of cefdinir, C₁₄H₁₃N₅O₅S₂, and cefdinir sesquihydrate C₁₄H₁₃N₅O₅S₂(H₂O)_1.5
(pp. 267-278)
▸ DOI: 10.1017/S0885715619000459

Data Reports

Q. Wang, X. Bian and X. Chen
X-ray powder diffraction data for 17-hydroxy-16-methyl-9,11-epoxypregna-1,4,6-triene-3,20-dione, C₂₂H₂₆O₄ (pp. 279-281)
▸ DOI: 10.1017/S088571561900054X

James A. Kaduk, Amy M. Gindhart and Thomas N. Blanton
Powder X-ray diffraction of capecitabine, C₁₅H₂₂FN₃O₆ (pp. 282-283)
▸ DOI: 10.1017/S0885715619000575

International Report

Federica Bertolotti, Fabio Ferri, Norberto Masciocchi and Antonietta Guagliardi
Report on the To.Sca.Lake 3.0 summer school, total scattering analysis for nanoscience on the Como Lake (pp. 284-288)
▸ DOI: 10.1017/S0885715619000551

Calendars of Meetings, Short Courses and Workshops

Gang Wang
Calendar of Forthcoming Meetings (pp. 289-290)
▸ DOI: 10.1017/S0885715619000526

Gang Wang
Calendar of Short Courses and Workshops (p. 291)
▸ DOI: 10.1017/S0885715619000538

Corrigendum

“On the Cover” – CORRIGENDUM (p. 292)
▸ DOI: 10.1017/S088571561900040X

James A. Kaduk, Amy M. Gindhart and Thomas N. Blanton
Powder X-ray diffraction of capecitabine, C₁₅H₂₂FN₃O₆ — CORRIGENDUM (p. 293)
▸ DOI: 10.1017/S0885715619000642

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.

Powder Diffraction – Vol. 34 Number 3 – Supplement 1 – September 2019

---

Editorial

M. Brunelli, B. Cernik and P. Scardi
Proceedings of the 16th European powder diffraction conference (p. S1)
▸ DOI: 10.1017/S0885715619000563

Technical Articles

A. M. T. Bell and C. M. B. Henderson
A study of possible extra-framework cation ordering in Pbca leucite structures with stoichiometry RbCsX²⁺ Si₅O₁₂ (X = Mg, Ni, Cd) (pp. S2–S7)
▸ DOI: 10.1017/S0885715619000071

T. Konya, Y. Shiramata and T. Nakamura
Operando XRD study of LiMn_1.5Ni_0.5O₄ high-voltage cathode under high-rate charge-discharge reaction (pp. S8–S13)
▸ DOI: 10.1017/S0885715619000083

A. D. Ryanskaya, D. V. Kiseleva, O. P. Shilovsky and E. S. Shagalov
XRD study of the Permian fossil bone tissue (pp. S14–S17)
▸ DOI: 10.1017/S0885715619000174

P. Mikula, M. Vrana, J. Saroun, J. Stammers and V. Em
Dispersive double bent crystal monochromators Si(111) + Si(311) and Si(111) + Si(400) with a strongly asymmetric diffraction geometry of the analyzer for powder diffractometry (pp. S18–S22)
▸ DOI: 10.1017/S0885715619000137

Z. L. Dong and T. J. White
Crystal structure of calcium vanadate-phosphate fluoride (pp. S23–S26)
▸ DOI: 10.1017/S0885715619000150

E. Y. Filatov, A. V. Zadesenets, S. V. Komogortsev, P. E. Plyusnin, A. A. Chepurov and S. V. Korenev
Study of Co_xPt_1−x nanoalloy formation mechanism via single-source precursors (pp. S27–S31)
▸ DOI: 10.1017/S0885715619000162

R. Von Dreele
Protein refinement with GSAS-II (pp. S32–S35)
▸ DOI: 10.1017/S0885715619000204

M. Bortolotti, L. Lutterotti, E. Borovin and D. Martorelli
Combined XRD-XRF cluster analysis for automatic chemical and crystallographic surface mappings (pp. S36–S41)
▸ DOI: 10.1017/S0885715619000216

E. Isotta, N. M. Pugno and P. Scardi
Nanostructured kesterite (Cu₂ZnSnS₄) for applications in thermoelectric devices (pp. S42–S47)
▸ DOI: 10.1017/S0885715619000277

A. Zaraq, B. Orayech, J. M. Igartua, and A. El Bouari
Synthesis, crystal structure, and vibrational studies of the monoclinically distorted double perovskite, Sr₂Mn_1−xNi_xTeO₆ with (x = 0.25, 0.5, and 0.75) (pp. S48–S58)
▸ DOI: 10.1017/S0885715619000411

E. Fomina, E. Kozlov and S. Ivashevskaja
Study of diffraction data sets using factor analysis: a new technique for comparing mineralogical and geochemical data and rapid diagnostics of the mineral composition of large collections of rock samples (pp. S59–S70)
▸ DOI: 10.1017/S0885715619000435

D. Jehnichen, D. Pospiech, A. Berndt, S. C. Gomoll, E. Natkowski, and M. Plötner
X-ray characterization of crosslinked methacrylate copolymers for application as dielectric layers in organic electronics (pp. S71–S81)
▸ DOI: 10.1017/S0885715619000502

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.

Powder Diffraction – Vol. 34 Number 4 – December 2019

---

Editorial

Winnie Wong-Ng
Special Section: Crystallography and properties of metal–organic framework compounds (p. 295)
▸ DOI: 10.1017/S0885715619000824

Nicole Ernst Boris
Powder Diffraction Journal is now Open Access – Hybrid (p. 296)
▸ DOI: 10.1017/S0885715619000836

Review Article

Hui Sun and Di Wu
Recent advances in experimental thermodynamics of metal–organic frameworks (pp. 297-301)
▸ DOI: 10.1017/S0885715619000782

Technical Articles

Lawrence P. Cook, Greg A. Brewer, Daniel Siderius, and Winnie Wong-Ng
Topology of voids and channels in selected porphyrinic compounds (pp. 302-310)
▸ DOI: 10.1017/S0885715619000770

B. H. O’Connor, R. M. Clarke, J. A. Kimpton, and D. G. Allen
X-ray diffraction study of middlebackite [Cu^II₂C₂O₄(OH)₂, di-copper oxalate dihydroxide], using a mineral specimen from Mooloo Downs Station, Western Australia and chemically synthesized material (pp. 311-324)
▸ DOI: 10.1017/S0885715619000630

Gülsüm Gündoğdu, Arzu Karayel, Sevim Peri Aytaç, Birsen Tozkoparan, and Filiz Betül Kaynak
Synthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (pp. 325-330)
▸ DOI: 10.1017/S0885715619000654

W. Wong-Ng, G. Y. Liu, W. F. Liu, Y. Q. Yang, S. Y. Wang, Y. C. Lan, D. A. Windover, and J. A. Kaduk
Structural and optical properties of Ba₃(Nb_6−xTa_x)Si₄O₂₆ (x = 0.6, 1.8, 3.0, 4.2, 5.4) (pp. 331-338)
▸ DOI: 10.1017/S0885715619000745

S. Wang, J. Cai, H. D. Xu, H. L. Tao, Y. Cui, Z. H. Zhang, B. Song, S. M. Liu, and M. He
Investigations on electronic structure of YMnO₃ by electron energy loss spectra and first-principle calculations (pp. 339-344)
▸ DOI: 10.1017/S0885715619000617

M. Li, Y. Shen, and C. X. Li
Study of the dielectric properties of ACu₃Ti₄O₁₂ (A = Eu_2/3, Tb_2/3, and Na_1/2Eu_1/2) (pp. 345-351)
▸ DOI: 10.1017/S0885715619000769

Crystallography Education Article

✷ Check out our first Open Access Article!
Stacy Gates-Rector and Thomas Blanton
The Powder Diffraction File: a quality materials characterization database (pp. 352-360)
▸ DOI: 10.1017/S0885715619000812

New Diffraction Data

James A. Kaduk, Amy M. Gindhart, and Thomas N. Blanton
Crystal structure of metolazone, C₁₆H₁₆ClN₃O₃S (pp. 361-367)
▸ DOI: 10.1017/S0885715619000605

Zachary R. Butler, James A. Kaduk, Amy M. Gindhart, and Thomas N. Blanton
Crystal structure of prednicarbate, C₂₇H₃₆O₈ (pp. 368-373)
▸ DOI: 10.1017/S0885715619000629

James A. Kaduk, Amy M. Gindhart, and Thomas N. Blanton
Crystal structure of cloxacillin sodium monohydrate, C₁₉H₁₇ClN₃O₅SNa(H₂O) (pp. 374-378)
▸ DOI: 10.1017/S0885715619000678

Zachary R. Butler, James A. Kaduk, Amy M. Gindhart, and Thomas N. Blanton
Crystal structure of (Z)-cefprozil monohydrate, C₁₈H₁₉N₃O₅S(H₂O)
(pp. 379-388)
▸ DOI: 10.1017/S0885715619000666

James A. Kaduk, Amy M. Gindhart, and Thomas N. Blanton
Crystal structure of atropine sulfate monohydrate, (C₁₇H₂₄NO₃)2(SO₄)·(H₂O) (pp. 389-395)
▸ DOI: 10.1017/S0885715619000733

International Report

Winnie Wong-Ng
2019 American Crystallographic Association Annual Meeting Report (pp. 396-399)
▸ DOI: 10.1017/S0885715619000794

Calendars of Meetings, Short Courses and Workshops

Gang Wang
Calendar of Forthcoming Meetings (pp. 400-401)
▸ DOI: 10.1017/S0885715619000800

Gang Wang
Calendar of Short Courses and Workshops (p. 402)
▸ DOI: 10.1017/S0885715619000721