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A new guaninate hydrate K+·C5H4N5O−·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H3N5O2−·7H2O Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Anna A. Gaydamaka, Sergey G. Arkhipov, Elena V. Boldyreva
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Accurate H-atom parameters for the two polymorphs of l-histidine at 5, 105 and 295 K Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Giulia Novelli, Charles J. McMonagle, Florian Kleemiss, Michael Probert, Horst Puschmann, Simon Grabowsky, Helen E. Maynard-Casely, Garry J. McIntyre, Simon Parsons
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N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Yoann Launay, Jean-Michel Gillet
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Understanding distortions of inorganic substructures in chloridobismuthates(III) Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Maciej Bujak
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Preparation of polyethylene oxide single crystals via liquid gating technology and morphology design strategy Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Shi Li, Jihe Zhao, Xiao Wang, Zhihua Li, Xuefeng Gui, Jiwen Hu, Shudong Lin, Yuanyuan Tu
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A general model for the crystal structure of orthorhombic martensite in Ti alloys Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Sergey Demakov, Iana Kylosova, Stepan Stepanov, Matthias Bönisch
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Crystal structure and magnetic properties of the layered hybrid organic–inorganic compounds M2(OH)2(C14H8O4) (M = Mn, Fe) Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Romain Sibille, Thomas Mazet, Leopold V. B. Diop, Michel François
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Structure of boehmite-derived γ-alumina and its transformation mechanism revealed by electron crystallography Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Zhiping Luo
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Crystal and magnetic structures of R2Ni1.78In compounds (R = Tb, Ho, Er and Tm) Acta Cryst. B (IF 2.266) Pub Date : 2021-09-21 Stanisław Baran, Aleksandra Deptuch, Andreas Hoser, Bogusław Penc, Yuriy Tyvanchuk, Andrzej Szytuła
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Ferromagnetoelectric phases of hexaferrites: a group-theoretical analysis Acta Cryst. B (IF 2.266) Pub Date : 2021-09-10 Vladimir Borisovich Shirokov, Anna Grigoryevna Razumnaya, Alexey Sergeevich Mikheykin
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X-ray diffraction study of the atomic interactions, anharmonic displacements and inner-crystal field in orthorhombic KNbO3 Acta Cryst. B (IF 2.266) Pub Date : 2021-09-10 Adam I. Stash, Ekaterina O. Terekhova, Sergey A. Ivanov, Vladimir G. Tsirelson
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The need for a new generation of substructure searching software Acta Cryst. B (IF 2.266) Pub Date : 2021-09-10 Paul R. Raithby, Robin Taylor
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Comparison of the temperature- and pressure-dependent behavior of the crystal structure of CrAs Acta Cryst. B (IF 2.266) Pub Date : 2021-07-23 Eich, A., Grzechnik, A., Paulmann, C., Müller, T., Su, Y., Wolf, T., Friese, K.
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A new home for studies of crystal growth and characterisation Acta Cryst. B (IF 2.266) Pub Date : 2021-08-05 Alexander J. Blake, Marc de Boissieu, Ashwini Nangia, Elena Boldyreva, Andrzej Katrusiak, Tatyana B. Bekker, Karah E. Knope
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Detailed analysis of deformation potentials with application in orbital-free density functional theory Acta Cryst. B (IF 2.266) Pub Date : 2021-07-15 Kati Finzel
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Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities Acta Cryst. B (IF 2.266) Pub Date : 2021-07-19 Vladimir Tsirelson, Adam Stash
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Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Ekaterina Bartashevich, Adam Stash, Irina Yushina, Mikhail Minyaev, Oleg Bol'shakov, Oleg Rakitin, Vladimir Tsirelson
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Pressure-induced structural phase transitions in bismuth tungstate Bi2WO6 Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Olga N. Lis, Sergey E. Kichanov, Denis P. Kozlenko, Nadezhda M. Belozerova, Evgeniy V. Lukin, Subramanian Balakumar, Boris N. Savenko
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Solid-state electronegativity of atoms: new approaches Acta Cryst. B (IF 2.266) Pub Date : 2021-07-05 Stepan S. Batsanov, Andrei S. Batsanov
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Crystal structure or chemical composition of salt–sugar-based metal–organic frameworks: what are the nonlinear optical properties due to? Acta Cryst. B (IF 2.266) Pub Date : 2021-07-06 Marabello, D., Antoniotti, P., Benzi, P., Beccari, F., Canepa, C., Cariati, E., Cioci, A., Lo Presti, L.
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Positron lifetime spectroscopy of defect structures in Cd1–xZnxTe mixed crystals grown by vertical Bridgman–Stockbarger method Acta Cryst. B (IF 2.266) Pub Date : 2021-07-05 Marek Gorgol, Radosław Zaleski, Agnieszka Kierys, Daniel Kamiński, Karol Strzałkowski, Kamil Fedus
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The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides Acta Cryst. B (IF 2.266) Pub Date : 2021-07-15 Irina Yushina, Alexander Krylov, Ivan I. Leonidov, Vladimir Batalov, Yu-Sheng Chen, Suyin Grass Wang, Adam Stash, Ekaterina Bartashevich
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Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite Acta Cryst. B (IF 2.266) Pub Date : 2021-07-14 Ballirano, P., Celata, B., Pacella, A., Bosi, F.
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Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 Acta Cryst. B (IF 2.266) Pub Date : 2021-07-15 Kränkel, C., Uvarova, A., Haurat, É., Hülshoff, L., Brützam, M., Guguschev, C., Kalusniak, S., Klimm, D.
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Room-temperature ferroelasticity and unusual sequence of phase transitions in the crystal of (N2H5)3[CdCl5] Acta Cryst. B (IF 2.266) Pub Date : 2021-07-19 Monika K. Krawczyk, Zbigniew Czapla, Adam Ingram, Andrzej Kozdraś, Tadeusz Lis, Janusz Przesławski
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Crystal structure and hyperfine interactions of delafossite (CuFeO2) synthesized hydrothermally Acta Cryst. B (IF 2.266) Pub Date : 2021-07-19 Karolina Siedliska, Tomasz Pikula, Zbigniew Surowiec, Rafał Panek, Rafał Idczak, Vinh Hung Tran, Elżbieta Jartych
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A new topological semimetal candidate: SmMnBi2 Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Sudha Krishnan, Tiglet Besara
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Low-temperature phase transition and magnetic properties of K3YbSi2O7 Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Predrag Dabić, Volker Kahlenberg, Biljana Krüger, Marko Rodić, Sabina Kovač, Jovan Blanuša, Zvonko Jagličić, Ljiljana Karanović, Václav Petříček, Aleksandar Kremenović
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Mg(H2O)2[TeO2(OH)4]: a polytypic structure with a two-mode disordered stacking arrangement Acta Cryst. B (IF 2.266) Pub Date : 2021-07-23 Stöger, B., Krüger, H., Weil, M.
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Crystal growth and physical properties of an antiferromagnetic molecule: trans-dibromidotetrakis(acetonitrile)chromium(III) tribromide, [CrBr2(NCCH3)4](Br3) Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Ranuri S. Dissanayaka Mudiyanselage, Tai Kong, Weiwei Xie
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Properties and interactions – melting point of tribromobenzene isomers Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Maciej Bujak, Marcin Podsiadło, Andrzej Katrusiak
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2/1 and 1/1 cubic approximants in the ternary R-Cd-Mg (R = Y, Er) systems Acta Cryst. B (IF 2.266) Pub Date : 2021-07-27 Tsunetomo Yamada, Nobuhisa Fujita, Farid Labib
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First-principles investigation of V-doping effects on Fe3Cr4C3 carbide in hypereutectic Fe–Cr–C hardfacing coating Acta Cryst. B (IF 2.266) Pub Date : 2021-07-28 Zhijun Shi, Wei Shao, Xiaolei Xing, Xuejun Ren, Yefei Zhou, Qingxiang Yang
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Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction Acta Cryst. B (IF 2.266) Pub Date : 2021-07-29 Gorelik, T.E., Habermehl, S., Shubin, A.A., Gruene, T., Yoshida, K., Oleynikov, P., Kaiser, U., Schmidt, M.U.
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Impact of synchrotron X-ray radiation damage on a molecular ferroelectric crystal Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Ines E. Collings
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Unusual thermal expansion in organic molecular crystals: a rare phenomenon Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Dinabandhu Das
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Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method Acta Cryst. B (IF 2.266) Pub Date : 2021-05-13 Kang Zheng, Danping Li, Liu Jiang, Xiaowei Li, Changjian Xie, Ling Feng, Jie Qin, Shaosong Qian, Qiuxiang Pang
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Structural reasons for the formation of multicomponent products and the influence of high pressure Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Krzysztof A. Konieczny, Julia Bąkowicz, Damian Paliwoda, Mark R. Warren, Arkadiusz Ciesielski, Michał K. Cyrański, Ilona Turowska-Tyrk
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Crystal structure of Z-DNA in complex with the polyamine putrescine and potassium cations at ultra-high resolution Acta Cryst. B (IF 2.266) Pub Date : 2021-05-06 Drozdzal, P., Gilski, M., Jaskolski, M.
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Site-occupancy scheme in disordered Ca3RE2(BO3)4: a dependence on rare-earth (RE) ionic radius Acta Cryst. B (IF 2.266) Pub Date : 2021-05-10 Katarzyna M. Kosyl, Wojciech Paszkowicz, Roman Minikayev, Alexey N. Shekhovtsov, Miron B. Kosmyna, Maciej Chrunik, Andrew N. Fitch
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Structural effects of halogen bonding in iodochalcones Acta Cryst. B (IF 2.266) Pub Date : 2021-05-13 Victoria Hamilton, Connah Harris, Charlie L. Hall, Jason Potticary, Matthew E. Cremeens, Gemma D. D'Ambruoso, Masaomi Matsumoto, Stephen D. Warren, Natalie E. Pridmore, Hazel A. Sparkes, Simon R. Hall
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A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database Acta Cryst. B (IF 2.266) Pub Date : 2021-05-13 Bond, A.D.
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Phase transition in an organic ferroelectric: glycinium phosphite, with and without X-ray radiation damage Acta Cryst. B (IF 2.266) Pub Date : 2021-05-13 Nikita E. Bogdanov, Boris A. Zakharov, Dmitry Chernyshov, Philip Pattison, Elena V. Boldyreva
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Incommensurately modulated crystal structure of α′ (O′3)-type sodium cobalt oxide NaxCoO2 (x ∼ 0.78) Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Yuzuru Miyazaki, Naoki Igawa, Kunio Yubuta
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Crystal structure of the uranyl arsenate mineral hügelite, Pb2(UO2)3O2(AsO4)2(H2O)5, revisited: a correct unit cell, twinning and hydrogen bonding Acta Cryst. B (IF 2.266) Pub Date : 2021-05-14 Plášil, J., Petříček, V., Škácha, P.
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Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Maryam Taherzadeh, Mehrdad Pourayoubi, Banafsheh Vahdani Alviri, Samad Shoghpour Bayraq, Maral Ariani, Marek Nečas, Michal Dušek, Václav Eigner, Hadi Amiri Rudbari, Giuseppe Bruno, Teresa Mancilla Percino, Marco A. Leyva-Ramírez, Krishnan Damodaran
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Thermal expansion and phase transformation in the rare earth di-titanate (R2Ti2O7) system Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Benjamin S. Hulbert, Scott J. McCormack, Kuo-Pin Tseng, Waltraud M. Kriven
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The classification of 1D `perovskites' Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Walter P. D. Wong, John V. Hanna, Andrew C. Grimsdale
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Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-ones Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Akmaljon G. Tojiboev, Burkhon Zh. Elmuradov, Halima Mouhib, Kambarali K. Turgunov, Askar Sh. Abdurazakov, Charos E. Makhmadiyarova, Bakhodir Tashkhodjaev, Sirojiddin Z. Mirzaev
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Modelling the structural variation of quartz and germanium dioxide with temperature by means of transformed crystallographic data Acta Cryst. B (IF 2.266) Pub Date : 2021-05-20 Fricke, M., Thomas, N.W.
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Clarification of the ordering of intercalated Fe atoms in FexTiS2 and its effect on the magnetic properties Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Yi Ling Chiew, Masanobu Miyata, Mikio Koyano, Yoshifumi Oshima
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High-pressure and environment effects in selenourea and its labile crystal field around molecules Acta Cryst. B (IF 2.266) Pub Date : 2021-05-27 Kinga Roszak, Andrzej Katrusiak
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Size effect of the guest cation on the AlO4 framework in aluminate sodalite‐type oxides M8[Al12O24](SO4)2 (M = Sr2+ and Ca2+) in the I43m phase Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Yuki Nakahira, Genta Kawamura, Toru Wakamatsu, Ichiro Terasaki, Hiroki Taniguchi, Yoshihiro Kuroiwa, Chikako Moriyoshi
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Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering Acta Cryst. B (IF 2.266) Pub Date : 2021-02-27 May, N.V., Nys, K., Ching, H.Y.V., Bereczki, L., Holczbauer, T., Di Marco, V.B., Bombicz, P.
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Structure–property relationships of molecular shape and orientation with compression and expansion of xylitol Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Fatemeh Safari, Andrzej Katrusiak
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Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen‐bonded network Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Ivica Cvrtila, Vladimir Stilinović
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Symmetry analysis of complex magnetic structure in monoclinically distorted Er3Cu4Sn4 Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Stanisław Baran, Aleksandra Deptuch, Bogusław Penc, Andreas Hoser, Andrzej Szytuła
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Structure, ferroelasticity and Goldilocks zone phase transitions in C3H5N2Al(SO4)2·6H2O Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Bartosz Zarychta, Zbigniew Czapla, Janusz Przesławski, Przemysław Szklarz
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Novel aluminophosphate Na6[Al3P5O20] with the original microporous crystal structure established in the study of a pseudomerohedric microtwin Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Olga V. Yakubovich, Galina V. Kiriukhina, Anatoliy S. Volkov, Olga V. Dimitrova, Elena Yu. Borovikova
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Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π‐coordination compound Acta Cryst. B (IF 2.266) Pub Date : 2021-03-17 Dorota A. Kowalska, Vasyl Kinzhybalo, Yuriy I. Slyvka, Marek Wołcyrz
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