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Three-dimensional electron diffraction on clinkers: the belite α′H incommensurate modulated structure Acta Cryst. B (IF 2.684) Pub Date : 2024-03-06 Plana-Ruiz, S., Götz, E., Neumann, T., Schwesig, P., Kolb, U.
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Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study Acta Cryst. B (IF 2.684) Pub Date : 2024-03-05 Svetlana S. Sharaya, Boris A. Zakharov, Elena V. Boldyreva
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The physical space model of the Tsai-type quasicrystal Acta Cryst. B (IF 2.684) Pub Date : 2024-03-05 Ireneusz Buganski, Radoslaw Strzalka, Janusz Wolny
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Elastic and inelastic strain in submicron-thick ZnO epilayers grown on r-sapphire substrates by metal–organic vapour phase deposition Acta Cryst. B (IF 2.684) Pub Date : 2024-02-13 Martinez-Tomas, M.C., Klymov, O., Shimazoe, K., Sánchez-Royo, J.-F., Changarath, M. E., Agouram, S., Muñoz-Sanjosé, V.
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Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection Acta Cryst. B (IF 2.684) Pub Date : 2024-02-09 Mingzhi Zhang, Chentao Huang, Guotu Xia, Juan Liu, Fang Tian, Jijun Zou, Bin Tang
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Elastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition Acta Cryst. B (IF 2.684) Pub Date : 2024-02-09 Mark A. Khainovsky, Elena V. Boldyreva, Vladimir G. Tsirelson
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Radiation damage as a source of information Acta Cryst. B (IF 2.684) Pub Date : 2024-01-29 Boldyreva, E.V.
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Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO2 Acta Cryst. B (IF 2.684) Pub Date : 2024-01-11 Natalia V. Zubkova, Igor V. Pekov, Dmitry A. Ksenofontov, Dmitry Yu. Pushcharovsky
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1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid Acta Cryst. B (IF 2.684) Pub Date : 2024-01-11 Sergei A. Naifert, Artem A. Osipov, Andrey N. Efremov, Kanthapazham Rajakumar, Daniil A. Uchaev, Dmitry A. Zherebtsov, Kirill N. Belov
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Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study Acta Cryst. B (IF 2.684) Pub Date : 2024-01-11 Svitlana V. Shishkina, Anna M. Shaposhnyk, Irina S. Konovalova, Victoriya V. Dyakonenko, Yevhenii O. Vaksler
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Tailoring the dimensionality of metal complexes via ligand modifications Acta Cryst. B (IF 2.684) Pub Date : 2024-01-11 Paul Le Garff, Renny Maria Losus, Simran Chaudhary, Liliana Dobrzańska
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Lattice response to the radiation damage of molecular crystals: radiation-induced versus thermal expansivity Acta Cryst. B (IF 2.684) Pub Date : 2024-01-04 McMonagle, C.J., Fuller, C.A., Hupf, E., Malaspina, L.A., Grabowsky, S., Chernyshov, D.
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High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients Acta Cryst. B (IF 2.684) Pub Date : 2023-12-21 Metherall, J.P., Corner, P.A., McCabe, J.F., Hall, M.J., Probert, M.R.
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Non-crystallographic helices in polymers and close-packed metallic crystals determined by the four-dimensional counterpart of the icosahedron Acta Cryst. B (IF 2.684) Pub Date : 2023-11-27 Alexander Talis, Yaroslav Kucherinenko
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Electron traps and energy storage: modeling a bright path to the future Acta Cryst. B (IF 2.684) Pub Date : 2023-11-23 Moura Jr, R.T.
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A drug–drug cocrystal and a co-amorphous form, prepared from honokiol and ligustrazine, inspired by Chinese patent medicine Acta Cryst. B (IF 2.684) Pub Date : 2023-11-15 Yanli Zhang, Hui Liu, Zongxin Chen, Jialei Meng, Yunfeng Li, Luyao Qi, Suiliang Zhang, Xiaofeng Chen, Ming Lei
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Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses Acta Cryst. B (IF 2.684) Pub Date : 2023-11-15 Nanhao Jin, Yuqi Liu, Siyu Dai, Yanghua Li, Xinying Wang, Yue Zhao, Xiaoming Liu, Han Chen, Huilong Luo, Wei Li
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Order–disorder (OD) polytypism of K3FeTe2O8(OH)2(H2O)1+x Acta Cryst. B (IF 2.684) Pub Date : 2023-11-07 Wolflehner, T., Stöger, B.
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A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O Acta Cryst. B (IF 2.684) Pub Date : 2023-11-07 Anna A. Gaydamaka, Sergey V. Rashchenko, Anna I. Semerikova, Ekaterina S. Smirnova, Anna G. Ivanova, Sergey G. Arkhipov, Boris A. Zakharov, Nikita E. Bogdanov, Elena V. Boldyreva
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Ab initio crystal structures and relative phase stabilities for the aleksite series, PbnBi4Te4Sn+2 Acta Cryst. B (IF 2.684) Pub Date : 2023-11-01 Yao, J., Ciobanu, C.L., Cook, N.J., Ehrig, K.
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Incommensurate magnetic structure of CrAs at low temperatures and high pressures Acta Cryst. B (IF 2.684) Pub Date : 2023-10-12 Eich, A., Grzechnik, A., Su, Y., Ouladdiaf, B., Sheptyakov, D., Wolf, T., Petricek, V., Shahed, H., Friese, K.
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Hydrogen bonding patterns and C—H⋯π interactions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction data Acta Cryst. B (IF 2.684) Pub Date : 2023-10-11 Dugarte-Dugarte, A.J., Toro, R.A., van de Streek, J., Henao, J.A., Fitch, A.N., Dejoie, C., Delgado, J.M., Díaz de Delgado, G.
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Quantifying weak interactions in ferroelectric and paraelectric phases of phenazine and chloroanilic acid co-crystal using experimental and theoretical electron densities Acta Cryst. B (IF 2.684) Pub Date : 2023-10-09 G. N. Anil Kumar, Venkatesha R. Hathwar
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Meta-generalized gradient approximation time-dependent density functional theory study of electron trapping in Hf- and Zr-doped lutetium oxide: influencing the oxygen vacancy Acta Cryst. B (IF 2.684) Pub Date : 2023-10-09 Andrii Shyichuk
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3D electron diffraction analysis of a novel, mechanochemically synthesized supramolecular organic framework based on tetrakis-4-(4-pyridyl)phenylmethane Acta Cryst. B (IF 2.684) Pub Date : 2023-09-26 Marchetti, D., Pedrini, A., Massera, C., Faye Diouf, M.D., Jandl, C., Steinfeld, G., Gemmi, M.
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In data we trust: X-ray diffraction experiments for charge density investigations Acta Cryst. B (IF 2.684) Pub Date : 2023-09-19 Herbst-Irmer, R.
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An approach to investigate the crystallographic unit cell of human tooth enamel Acta Cryst. B (IF 2.684) Pub Date : 2023-09-13 Jose Reyes-Gasga, Samuel Tehuacanero-Núñez, Francisco Sánchez-Ochoa
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Effect of pre-rolling aging treatment on evolutions of the microstructure and the texture of aluminium alloy 7005 subjected to heavy cold rolling Acta Cryst. B (IF 2.684) Pub Date : 2023-09-13 Mohammad Hassan Farshidi, Hiroyuki Miyamoto, Haruka Ito
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Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base Acta Cryst. B (IF 2.684) Pub Date : 2023-09-13 Emilia Ganczar, Agata Białońska
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The hydrogen-bond network in sodium chloride tridecahydrate: analogy with ice VI Acta Cryst. B (IF 2.684) Pub Date : 2023-09-13 Keishiro Yamashita, Kazuya Nakayama, Kazuki Komatsu, Takashi Ohhara, Koji Munakata, Takanori Hattori, Asami Sano-Furukawa, Hiroyuki Kagi
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Crystal structure refinement, low- and high-temperature X-ray diffraction and Mössbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit Acta Cryst. B (IF 2.684) Pub Date : 2023-09-05 Yaroslav P. Biryukov, Almaz L. Zinnatullin, Irina O. Levashova, Andrey P. Shablinskii, Rimma S. Bubnova, Farit G. Vagizov, Valery L. Ugolkov, Stanislav K. Filatov, Igor V. Pekov
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Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals Acta Cryst. B (IF 2.684) Pub Date : 2023-09-04 Vosegaard, E.S., Ahlburg, J.V., Krause, L., Iversen, B.B.
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Crystal and magnetic structures of R2Ni2In compounds (R = Tb and Ho) Acta Cryst. B (IF 2.684) Pub Date : 2023-08-14 Stanisław Baran, Aleksandra Deptuch, Andreas Hoser, Bogusław Penc, Janusz Przewoźnik, Andrzej Szytuła
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Structural insight into the cooperativity of spin crossover compounds Acta Cryst. B (IF 2.684) Pub Date : 2023-08-11 Shahed, H., Sharma, N., Angst, M., Voigt, J., Perßon, J., Prakash, P., Törnroos, K.W., Chernyshov, D., Gildenast, H., Ohl, M., Saffarini, G., Grzechnik, A., Friese, K.
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New Section Editor of Acta Crystallographica, Section B Acta Cryst. B (IF 2.684) Pub Date : 2023-08-09 Alexander J. Blake, Marc de Boissieu, Ashwini Nangia
Introducing the new Section Editor of Acta Crystallographica Section B.
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Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques Acta Cryst. B (IF 2.684) Pub Date : 2023-08-09 Alessandro Genoni
Investigations simultaneously involving multiple techniques of quantum crystallography could be very useful to prove the consistency of obtained results or to highlight different facets of the same scientific phenomenon or problem. Pinto et al. [Acta Cryst. (2023), B79, 282–296] exploit three different quantum crystallographic techniques (Hansen & Coppens multipole model refinement, QTAIM analysis
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Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with V4+O and V4+O2 vanadyl groups Acta Cryst. B (IF 2.684) Pub Date : 2023-07-24 Nikita V. Chukanov, Reinhard X. Fischer, Olga N. Kazheva, Sergey M. Aksenov
VO and VO2 vanadyl groups with short (typically 1.57–1.68 Å), essentially covalent, V—O bonds are common for V4+-bearing oxysalts with [5]- and [6]-coordinated vanadium. There is a clear negative correlation between vanadyl bond lengths and wavenumbers of the bands of V—O stretching vibrations in infrared spectra (in the range 1000–880 cm−1). Optical, structural and chemical data for vanadyl minerals
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The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam Acta Cryst. B (IF 2.684) Pub Date : 2023-07-08 Herzberg, M., Rekis, T., Støttrup Larsen, A., Gonzalez, A., Rantanen, J., Østergaard Madsen, A.
Crystalline magnesium stearate has been extensively used as an additive in pharmaceutical and other industries for decades. However, the lack of suitably large crystals has hindered the determination of the crystal structure and thereby a more fundamental understanding of the structure–functionality relationship. Presented here is the structure of magnesium stearate trihydrate as determined from X-ray
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As predicted and more: modulated channel occupation in YZn5+x Acta Cryst. B (IF 2.684) Pub Date : 2023-07-07 Fredrickson, R.T., Fredrickson, D.C.
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Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride Acta Cryst. B (IF 2.684) Pub Date : 2023-07-06 Seham K. Abdel-Aal, Mohamed Souhassou, Pierrick Durand, Claude Lecomte, Ahmed S. Abdel-Rahman, Nicolas Claiser
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Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3 Acta Cryst. B (IF 2.684) Pub Date : 2023-07-06 Tomasz Pikula, Karolina Siedliska, Tadeusz Szumiata, Rafał Panek, Viktor I. Mitsiuk, Leszek Ruchomski, Elżbieta Jartych
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New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite Acta Cryst. B (IF 2.684) Pub Date : 2023-07-04 Natalia V. Zubkova, Nikita V. Chukanov, Dmitry A. Varlamov, Marina F. Vigasina, Igor V. Pekov, Dmitry A. Ksenofontov, Dmitry Yu. Pushcharovsky
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Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement Acta Cryst. B (IF 2.684) Pub Date : 2023-07-04 Camila B. Pinto, Leonardo H. R. Dos Santos, Bernardo L. Rodrigues
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A fresh view on the structure and twinning of owyheeite, a rod-polytype and twofold superstructure Acta Cryst. B (IF 2.684) Pub Date : 2023-06-24 Stöger, B., Göb, C., Topa, D.
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Structure of the new iron(II) oxalate potassium salt K2Fe[(C2O4)2(H2O)2]·0.18H2O Acta Cryst. B (IF 2.684) Pub Date : 2023-06-22 Sara Amanchar, Thierry Schweitzer, Thomas Mazet, Bernard Malaman, Leopold V. B Diop, Michel Francois
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A new ternary derivative of the Laves phases in the Mg–Co–Ga system Acta Cryst. B (IF 2.684) Pub Date : 2023-06-22 Nazar Pavlyuk, Grygoriy Dmytriv, Volodymyr Pavlyuk, Wojciech Ciesielski, Beata Rozdzynska-Kielbik, Sylvio Indris, Helmut Ehrenberg
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Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids Acta Cryst. B (IF 2.684) Pub Date : 2023-05-30 Pavel A. Pirozhkov, Andrei S. Uhanov, Anton V. Savchenkov
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Unusual flash cooling-induced phase in a crystal of triphenylsilanol Acta Cryst. B (IF 2.684) Pub Date : 2023-05-30 Monika K. Krawczyk
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Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies Acta Cryst. B (IF 2.684) Pub Date : 2023-05-16 Andrii Pyrih, Andrzej Łapiński, Sylwia Zięba, Adam Mizera, Roman Lesyk, Mariusz Jaskolski, Andrzej K. Gzella
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Synthesis and structure of two novel trans-platinum complexes Acta Cryst. B (IF 2.684) Pub Date : 2023-05-06 Vinci, D., Chateigner, D.
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Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization Acta Cryst. B (IF 2.684) Pub Date : 2023-04-18 Weronika Wrześniewska, Piotr Paluch, Piotr A. Guńka
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A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes Acta Cryst. B (IF 2.684) Pub Date : 2023-04-18 Artem A. Kabanov, Ekaterina O. Bukhteeva, Vladislav A. Blatov
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The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet Acta Cryst. B (IF 2.684) Pub Date : 2023-04-18 Sergey M. Aksenov
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Mapping structural correlations in real space Acta Cryst. B (IF 2.684) Pub Date : 2023-03-28 Ray Osborn
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Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with pentacoordinated TiIV and a titanyl bond Acta Cryst. B (IF 2.684) Pub Date : 2023-03-16 Nikita V. Chukanov, Olga N. Kazheva, Reinhard X. Fischer, Sergey M. Aksenov
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Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses Acta Cryst. B (IF 2.684) Pub Date : 2023-03-15 Yuanjing Zhang, Qinghui Yang, Yingli Liu, Aimin Hu, Ding Zhang, Han Li, Jingyan Yu, Jiantao Huang, Yongcheng Lu, Lei Zhang, Qiang Xue, Yilei Li, Lichuan Jin, Qiye Wen, Huaiwu Zhang
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Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H2O, DFT calculations and order/disorder description Acta Cryst. B (IF 2.684) Pub Date : 2023-03-15 Alisher F. Murtazoev, Peter S. Berdonosov, Sergey M. Aksenov, Alexey N. Kuznetsov, Valery A. Dolgikh, Yulia V. Nelyubina, Stefano Merlino
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Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum Acta Cryst. B (IF 2.684) Pub Date : 2023-03-14 König, D., Smith, S.C.
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Exploring the thermal behaviour of the solvated structures of nifedipine Acta Cryst. B (IF 2.684) Pub Date : 2023-03-09 Jones, E.C.L., Goldsmith, K.E., Ward, M.R., Bimbo, L.M., Oswald, I.D.H.