Clathrate Superhydrides Under High Pressure Conditions: A Class of Extraordinarily Hot Conventional Superconductors

Yanming Ma

College of Physics, Jilin Univ., Changchun 130012, China

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Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches

Virginie Chamard

Aix-Marseille Univ, CNRS, Centrale Marseille, Institut Fresnel, Marseille, France

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Regulation of gene expression by transcription factors and RNA-binding proteins

Udo Heinemann

Max Delbrück Center for Molecular Medicine, Berlin, Germany

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Introduction to session

Matthew Paul Blakeley, Flora Meilleur, Esko Oksanen

Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase

Gloria Borgstahl¹, Jahaun Azadmanesh¹, Will Lutz¹, Kevin Weiss², Leighton Coates²

¹University of Nebraska Medical Center, Omaha, Nebraska, United States of America; ²Oak Ridge National Laboratory, Tennessee, United States of America

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Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL

Svetlana Antonyuk

Molecular Biophysics Group, ISMIB, Faculty of Health and Life Sciences; University of Liverpool, UK

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Modelling and refinement of hydrogens: new developments in CCP4

Lucrezia Catapano^1,2, Roberto A. Steiner¹, Garib N. Murshudov²

¹King's College London, London, United Kingdom; ²MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

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Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0?

Alison Jeanine Edwards, Ross Oliver Piltz

ANSTO, Lucas Heights, Australia

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An automatised hydrogen orientation procedure for neutron protein crystallography

Justin Bergmann¹, Esko Oksanen², Ulf Ryde¹

¹Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden; ²European Spallation Source ESS ERIC, Lund, Sweden

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Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization

Dean Myles¹, Josh Pierce¹, Mathew Cuneo², Kenneth Herwig¹, Flora Meilleur^1,3, Jinkui Zhao⁴

¹Oak Ridge National Laboratory, Oak Ridge, United States of America; ²St. Jude Children’s Research Hospital, Memphis, United States of America; ³North Carolina State University, Raleigh, United States of America; ⁴Institute of Physics, Chinese Academy of Sciences, Beijing, China

Introduction to session

Christian Jelsch, Alexander Wlodawer

Experimental studies of the details of electron density distribution in a Z-DNA hexamer: new insights, new problems

Maciej Kubicki¹, Krzysztof Brzezinski², Benoit Guillot³, Mariusz Jaskolski^1,2, Zbigniew Dauter⁴

¹Faculty of Chemistry, Adam Mickiewicz University in Pozna, Poznan, Poland; ²Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; ³Laboratoire de Cristallographie, Institut Jean Barriol, Université de Lorraine, Nancy, Franc; ⁴Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA

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Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED

Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warszawa, Poland

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Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid – enzyme interactions in the limbus region of Candida antarctica Lipase B

Michele Cianci

Università Politecnica Delle Marche, Ancona, Italy

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Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

University of Wuerzburg, Wuerzburg, Germany

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Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warsaw, Poland

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Introduction to session

Consiglia Tedesco, Toru Asahi

Functional crystalline materials based on macrocyclic nanochannels

Sota SATO

Department of Applied Chemistry, The University of Tokyo, Tokyo, Japan

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Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli

Marijana Đaković, Mateja Pisačić

University of Zagreb, Zagreb, Croatia

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In situ photoswitching of spirorhodamines isomers in solid-state

Julieta Alday¹, Mateo Michel Torino¹, Lucia Alvarez², Maria Gabriela Lagorio¹, Cristian Huck Iriart³, Sebastian Suarez¹

¹Buenos Aires University, CABA, Argentina.; ²IIB, UNSAM, 25 de mayo y Francia, San Martín Buenos Aires, Argentina.; ³ECyT, UNSAM, 25 de mayo 1169, San Martín, Buenos Aires, Argentina.

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The pancake-bonding of semiquinone radicals under variable pressure and temperature conditions.

Nikita Bogdanov^1,2, Valentina Milašinović³, Boris Zakharov^1,2, Elena Boldyreva^1,2, Krešimir Molčanov³

¹Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia; ²Novosibirsk State University, Novosibirsk, Russia; ³Ruđer Bošković Institute, Zagreb, Croatia

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Structural chemistry of azulenes

Nick Gerasimchuk¹, Mikhail Barybin²

¹Missouri State University, Springfield, Missouri, United States of America; ²University of Kansas, Lawrence, Kansas, United States of America

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Understanding the role of non-covalent interactions in the acridine with different acids of salt molecules

SUGANYA SURESH¹, SARAVANAN KANDASAMY², KUMARADHAS POOMANI¹

¹Laboratory of Biocrystallography and Computational Molecular Biology Department of Physics, Periyar University, Salem-636 011, India; ²Faculty of Chemistry, University of Warsaw, Warsaw-02093, Poland

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Introduction to session

Sylvain Ravy, Sander van Smaalen

Investigating the modulated structures in the La(Nb,W)O_4+d family of oxide ion conductors

Stephen John Skinner¹, Cheng Li², Stevin Pramana³

¹Imperial College London, London, United Kingdom; ²Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA; ³School of Engineering, Newcastle University, UK

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Revealing pinning and solitonic transport of sliding charge-density-waves by coherent and nano-XRD

Vincent Jacques

CNRS / Laboratoire de Physique des Solides, Orsay, France

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Polytelluride Anions in Deficient RETe_2–δ Structures – Superstructures and Bonding Analysis

Hagen Poddig, Kati Finzel, Thomas Doert

Technische Universität Dresden, Dresden, Germany

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Hysteretic structural changes within five-layered modulated 10M martensites of Ni-Mn-Ga(-Fe)

Petr Veřtát^1,2, Ladislav Straka¹, Hanuš Seiner³, Alexei Sozinov⁴, Milan Klicpera⁵, Oscar Fabelo⁶, Oleg Heczko¹

¹Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, 18221 Prague 8, Czech Republic; ²Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Trojanova 13, 12000 Prague 2, Czech Republic; ³Institute of Thermomechanics of the Czech Academy of Sciences, Dolejškova 1402/8, 18200 Prague 8, Czech Republic; ⁴Material Physics Laboratory, LUT University, Yliopistonkatu 34, 53850 Lappeenranta, Finland; ⁵Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic; ⁶Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France

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The interplay of framework instability and electron-phonon coupling in a CDW system, the monophosphate tungsten bronze family.

Arianna Minelli¹, Elen Duverger-Nedellec², Alain Pautrat³, Olivier Pérez³, Marc De Boissieu⁴, Marek Mihalkovic^5,6, Alexei Bosak⁷, Andrew Goodwin¹

¹University of Oxford, Oxford, United Kingdom; ²ICMCB, CNRS, Université de Bordeaux, UMR 5026, F-33600 Pessac, France; ³Laboratory CRISMAT, UMR 6508 CNRS, ENSICAEN 6 Boulevard du Marechal Juin, F-14050 Caen Cedex 4, France; ⁴4Institute of Physics, Slovak Academy of Sciences, Dúbravskà cesta 9, Bratislava 84511, Slovak Republic; ⁵Université Grenoble Alpes, SIMaP, F-38000 Grenoble, France; ⁶CNRS, SIMaP, F-38000 Grenoble, France; ⁷European Synchrotron Radiation Facility, 6 rue Jules Horowitx, F-38000 Grenoble, France

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Ba₁₀Y₆Ti₄O₂₇ an aperiodic oxide with an unusually low thermal conductivity.

John Bleddyn Claridge

University of Liverpool, Liverpool, United Kingdom

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Introduction to session

Angel M. Arevalo-Lopez, Andrzej Katrusiak

Complex magnetic structures in frustrated A-site manganites

Elena Solana-Madruga

1CNRS, Université de Lille, Unité de Catalyse et chimie du Solid, 59652 Villeneuve d'Ascq Cedex, France

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High pressure effects in molecular magnetic materials with cyanide bridges

Dawid Pinkowicz

Jagiellonian University, Faculty of Chemistry, Krakow, Poland

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Crystal and magnetic structures of the high pressure RMnMnTaO₆ (R = Rare earth) double (double) perovskites

Kunlang Ji, Gessica Moyo, J. Paul Attfield

CSEC and School of Chemistry, University of Edinburgh

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Pb₂NiOsO₆: antiferromagnetic order breaks inversion symmetry in high pressure perovskite

Emma E. McCabe¹, Hai L. Feng², Chang-Jong Kang³, Pascal Manuel⁴, Fabio Orlandi⁴, Yu Su⁵, Jie Chen⁵, Yoshihiro Tsujimoto⁵, Joke Hadermann⁶, Gabriel Kotliar³, Kazunari Yamaura⁵, Martha Greenblatt²

¹Durham University, Durham, United Kingdom; ²Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; ³Department of Physics and Astronomy, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; ⁴ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX, U.K.; ⁵International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan;; ⁶EMAT, University of Antwerp, 2020 Antwerp, Belgium

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High Pressure Diffraction on Single Crystals with Hot Neutrons at MLZ

Martin Meven^1,2, Andrzej Grzechnik¹, Vladimir Hutanu^1,2, Karen Friese³, Andreas Eich^1,3, Georg Roth¹

¹Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; ²Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; ³Jülich Centre for Neutron Science–2/Peter Grünberg-Institute–4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

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Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO₅

Jike Lyu¹, Tian Shang^1,2, Mickaël Morin^1,3, María Teresa Fernández-Díaz⁴, Marisa Medarde¹

¹Paul Scherrer Institut, Villigen, Switzerland; ²Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; ³Excelsus Structural Solutions (Swiss) AG, PARK innovAARE, 5234 Villigen, Switzerland; ⁴Institut Laue Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble CEDEX 9, France

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Introduction to session

Juan Manuel Garcia-Ruiz, Giuseppe Falini

Incoporation of amino acids into inorganic crystalline hosts: from biomineralization to bio-Inspired band gap engineering

Boaz Pokroy

Technion Israel Institute of Technology, Haifa, Israel

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The role of intramineral proteins involved into the biomineralization of calcium carbonate in eggshells formation. Implications to the dinosaurs´ extinction

Abel MORENO, Nerith Rocío ELEJALDE-CADENA

Instituto de Química. Universidad Nacional Autónoma de México, Mexico City, Mexico

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Crystal texture of mineral self-organized structures from soda lake water and their implication to early Earth and prebiotic chemistry

Melese Getenet, Juan Manuel García-Ruiz

Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas–Universidad de Granada, Granada, Spain

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Structure and properties of coralline red alga: from helical configuration to alternating layers

Nuphar Bianco-Stein, Iryna Polishchuk, Boaz Pokroy

Technion, Haifa, Israel

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Non-destructive 3D orientational mapping of bone using diffractive X-ray tomography

Fredrik K. Mürer¹, Sophie Sanchez², Kristin Olstad³, Marco Di Michiel⁴, Basab Chattopadhyay¹, Dag W. Breiby^1,5

¹PoreLab, Department of Physics, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, 7491 Trondheim, Norway; ²Uppsala University, Department of Organismal Biology, Evolutionary Biology Centre, Norbyvägen 18 A, 75236, Uppsala, Sweden.; ³Faculty of Veterinary Medicine, Department of Companion Animal Clinical Sciences, Norwegian University of Life Sciences, Oslo, Norway.; ⁴ESRF-The European Synchrotron, 71 Avenue des Martyrs, 38000 Grenoble, France.; ⁵Department of Microsystems, University of South-Eastern Norway (USN), Campus Vestfold, 3184 Borre, Norway.

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Introduction to session

Valerie Briois, Andreas Roodt

Heterogenization of molecular catalysts: C–H activation and dehydrogenation

Ola F. Wendt

Lund University, LUND, Sweden

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Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy

Elisa Borfecchia

University of Turin, Turin, Italy

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XAS and XRD analysis of active Pt and Pd sites in metal-organic framework UiO-67

Alina Skorynina¹, Aram Bugaev¹, Kirill Lomachenko², Alexander Guda¹, Andrea Lazzarini³, Unni Olsbye³, Karl Petter Lillerud³, Alexander Soldatov¹

¹Southern Federal University, Rostov-on-Don, Russian Federation; ²ESRF, Grenoble, France; ³University of Oslo, Oslo, Norway

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Structural dynamics of nanoalloy catalysts for Fuel Cells by in situ total x-ray scattering

Valeri Petkov

Central Michigan University, Mount Pleasant, United States of America

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The Hopeful Journey Towards Successful Tailoring Of Water (In)Soluble Cobalt Analogues As Potential Water Splitting Catalysts.

Orbett Alexander¹, Roger Alberto², Andreas Roodt¹

¹Dept. of Chemistry, University of the Free State, Bloemfontein, 9300, South Africa; ²Dept. of Chemistry, University of Zürich, Winterthurerstrasse 190, Zürich, Switzerland.

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Structural and bandgap modification of KLaTiO₄ hydrogen evolution catalyst

Junwei Ben Li, Brendan J. Kennedy, Christopher D. Ling, Thomas Maschmeyer

The University of Sydney, Sydney, Australia

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Introduction to session

Andrew Alexander Stewart, Eva Olsson

Following structure evolution of SrFeO_x in redox reactions using in situ 3D electron diffraction

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

EMAT, University of Antwerp, Antwerp, Belgium

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Time-resolved TEM beyond fast detectors

David J. Flannigan, Jialiang Chen, Wyatt Curtis, Daniel X. Du, Paige E. Engen, Elisah J. VandenBussche, Yichao Zhang

Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, Minnesota 55455, United States of America

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Time resolved x-ray diffraction studies of prospective crystalline materials under dynamic ultrasonic loads

Yan Eliovich^1,2, Anton Targonskiy^1,2, Alexander Blagov^1,2, Yuri Pisarevsky^1,2, Valentin Akkuratov^1,2, Andrei Protsenko^1,2, Michail Kovalchuk^1,2

¹FSRC “Crystallography and photonics” RAS, Moscow, Russian Federation; ²NRC "Kurchatov Institute", Moscow, Russian Federation

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Discovering and transforming precipitate phases in aluminium alloys using in situ transmission electron microscopy

Laure Bourgeois^1,2, Zezhong Zhang^3,4, Yong Zhang², Xiaofen Tan², Yiqiang Chen⁵, Matthew Weyland^1,2, Philip N.H. Nakashima², Nikhil V. Medhekar²

¹Monash Centre for Electron Microscopy, Monash University, Australia; ²Department of Materials Science and Engineering, Monash University, Australia; ³Electron Microscopy for Materials Research, University of Antwerp, Belgium; ⁴Department of Materials, University of Oxford, UK; ⁵Thermofisher Scientific, The Netherlands

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Elucidation of Linker Motion in Metal-Organic Frameworks by Three-Dimensional Electron Diffraction

Laura Samperisi¹, Aleksander Jaworski¹, Gurpreet Kaur¹, Karl P. Lillerud², Xiaodong Zou¹, Zhehao Huang¹

¹stockholm university, stockholm, Sweden; ²University of Oslo, Oslo, Norway

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Introduction to session

Mark Loyola, Bernd Souvignier

Perceiving zeolite self-assembly within the natural tiling model

Vladislav A. Blatov^1,2

¹Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University, Samara, Russian Federation; ²Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara, Russian Federation

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Combinatorial aspects of Löwenstein’s rule

Jean-Guillaume Eon¹, Montauban Moreira de Oliveira Jr²

¹Federal University of Rio de Janeiro, Rio de Janeiro, Brazil; ²Rural Federal University of Rio de Janeiro

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Layer Groups associated with 3-way 3-fold isonemal fabrics

Kristan B. Liza, Ma. Louise Antonette N. De Las Penas

Ateneo De Manila University, Quezon City, Philippines

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A unique and continuous code of all periodic crystals

Vitaliy Kurlin, Olga Anosova, Daniel Widdowson

University of Liverpool, Liverpool, United Kingdom

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Synthesis of magnetically frustrated oxides with double perovskite structure

Anastasiia Smerechuk^1,2, Ryan Morrow¹, Sabine Wurmehl¹, Oleg Sidletskiy²

¹Institute for Solid-State and Materials Research, Dresden, Germany; ²Institute for Scintillation Materials NAS of Ukraine, Kharkiv, Ukraine

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Introduction to session

Stephen K. Burley, Dina Schneidman

Crystal structure of the first orphan GPCR

Fei Xu

ShanghaiTech University, Shanghai, China, People's Republic of

From integrative structural biology to cell biology

Andrej Sali

University of California, San Francisco, San Francisco, United States of America

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Crystal and Cryo-EM structures provide insight into how pro-neurodegenerative SARM1 is activated and cleave NAD⁺.

Thomas Ve¹, Weixi Gu², Jeffrey D. Nanson², Yun Shi², Katie Cunnea³, Philip S. Kerry³, Todd Bosanac⁴, Robert O. Hughes⁴, Bostjan Kobe²

¹Griffith University, Southport, Australia; ²University of Queensland, Brisbane, Australia; ³Evotec Ltd, Abingdon, Oxfordshire, UK; ⁴Disarm Therapeutics, a wholly-owned subsidiary of Eli Lilly & Co., Cambridge, USA

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Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae.

Shubham Semwal¹, Deepansh Mody², Vibha Gupta², Julie Bouckaert¹

¹Unité de Glycobiologie Structurale et Fonctionnelle, UMR 8576, CNRS, 50 Avenue Halley, 59650 Villeneuve d'Ascq, France; ²Biotechnology Department, Jaypee Institute of Information Technology (JIIT), A-10, sector-62 NOIDA, 201309, India

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Crystal structure of a complex between the electron-transfer partners arsenite oxidase and cytochrome c552, from the arsenite respiring bacterium Rhizobium sp. NT-26.

Nilakhi Poddar¹, Joanne M Santini², Megan J Maher^1,3

¹School of Chemistry and The Bio21 Instittute Molecular Sciences and Biotechnology Institute, The University of Melbourne, Parkville, 3052, Australia; ²Institute of Structural and Molecular Biology, Division of Biosciences, University College London, London WC1E 6BT, United Kingdom; ³Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Australia

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Structural evidence for active site complementation and diverse oligomerization in two bacterial α-L-Fucosidases from the same organism

Jan Dohnálek¹, Terézia Kovaľová^1,2, Tomáš Kovaľ¹, Jan Stránský¹, Petr Kolenko¹, Jarmila Dušková¹, Patricie Vodičková², Vojtěch Spiwok², Eva Benešová², Petra Lipovová²

¹Institute of Biotechnology of the Czech Academy of Sciences, 25250 Vestec, Czech Republic; ²University of Chemistry and Technology, 166 28 Prague, Czech Republic

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Introduction to session

Duane Choquesillo-Lazarte

CAN MOLECULAR FLEXIBILITY CONTROL CRYSTALLISATION?

Aurora Cruz-Cabeza

University of Manchester, Manchester, United Kingdom

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Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties

Ian Rosbottom

School of Chemical and Process Engineering, University of Leeds, LS2 9JT

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Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure

Katharina Edkins

University of Manchester, Manchester, United Kingdom

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Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes

Anna Magdalena Gołkowska, Marta Maria Kozakiewicz, Karol Przemysław Nartowski

Department of Drug Forms Technology, Wroclaw Medical University, Wroclaw, Poland

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Crystallization of anionic small molecules with the help of a cation screen

Ekaterina Slyshkina, Jaclyn Parris, Bernhard Spingler

University of Zurich, Zurich, Switzerland

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The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction

Danny Stam^1,2, Carmen Guguta¹, Arianna Lanza², Gustavo Santiso-Quinones², Gunther Steinfeld², Doriana Ungur³, Coca Iordache³, Mihaela Pop³

¹Technobis Crystallization Systems B.V., Alkmaar, The Netherlands; ²ELDICO Scientific AG, 5234 Villigen, Switzerland; ³TeraCrystal, Cluj Napoca, Romania

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Introduction to session

Mois Ilia Aroyo, Margarida Henriques

Ba₃NbFe₃Si₂O₁₄:a model system to study magnetic chirality

LAURA CHAIX, RAFIK BALLOU, VIRGINIE SIMONET

Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France

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Peculiar commensurate spin density wave in CeAuSb₂ under uniaxial stress

Fabio Orlandi¹, Richard Waite^1,2, Dmitry Sokolov³, Raquel A. Ribeiro⁴, Paul C. Canfield⁴, Pascal Manuel¹, Dimitry D. Khalyavin¹, Clifford W. Hicks⁴, Stephen M. Hayden²

¹ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, United Kingdom; ²H. H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, United Kingdom; ³Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Straße 40, 01187 Dresden, Germany; ⁴Ames Laboratory, U.S. DOE, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States

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Absolute sign of the Dzyaloshinskii-Moriya interaction in weak ferromagnets disclosed by polarized neutron diffraction

Henrik Friedrich Thoma^1,2, Vladimir Hutanu^1,2, Georg Roth², Manuel Angst³

¹Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Forschungszentrum Jülich GmbH, 85748 Garching, Germany; ²Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; ³Jülich Centre for Neutron Science JCNS and Peter Grünberg Institut PGI, JARA-FIT, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

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Resonant x-ray scattering of magnetic anisotropy and orbital ordering in Ca₂RuO₄

Dan Porter

Diamond Light Source Ltd, Didcot, United Kingdom

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Low-temperature magnetic state of Ho₇Rh₃ studied by neutron diffraction and ac magnetic susceptibility

Artem Vaulin¹, Nikolay Baranov^1,2, Alexander Prekul¹, Takanori Tsutaoka³, Andey Gubkin^1,2

¹M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation; ²UrFU them. the first President of Russia B.N. Yeltsin, Yekaterinburg, Russian Federation; ³Graduate School of Education, Hiroshima University, Higashi-Hiroshima, Japan

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Introduction to session

Marie Colmont, Sergei Krivovichev

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann¹, Anna Isaeva², Oliver Oeckler¹

¹Leipzig University, Leipzig, Germany; ²University of Amsterdam, Amsterdam, Netherlands

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Elucidation and quantification of the factors underlying bond-length variation in inorganic solids for the design of non-oxide materials with superior functional properties

Olivier C. Gagné¹, Frank C. Hawthorne², Robert M. Hazen¹

¹Geophysical Laboratory, Carnegie Institution for Science, 5251 Broad Branch Rd. NW, Washington D.C., 20015 USA; ²Department of Geological Sciences, University of Manitoba, 125 Dysart Rd, Winnipeg, MB, Canada

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Synthesis and investigation of the 4H and newly discovered 6H perovskite polymorphs of BaRhO₃ between 7 – 22 GPa.

Sean Dusan Injac¹, Yuanhui Xu^1,2, Fabio Denis Romero^1,3, Yuichi Shimakawa¹

¹Institute for Chemical Research, Kyoto University, Kyoto, Japan; ²Key Laboratory of Applied Chemistry, School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao, P.R. China; ³Hakubi Center for Advanced Research, Kyoto University, Kyoto, Japan

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Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines¹, Lydia G. Burley¹, James Beecham-Lonsdale¹, Anant Kumar Srivastava^1,2, Ines E. Collings³

¹School of Physical Sciences, University of Kent, Canterbury, Kent, United Kingdom; ²Department of Materials Engineering, Indian Institute of Science (IISc), Bangalore, Karnataka, India; ³Centre for X-ray Analytics, Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland

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Temperature dependent structural studies of incommensurately modulated Rb₂ZnCl₄

Surya Rohith Kotla¹, Achim Mathias Schaller¹, Toms Rekis¹, Sitaram Ramakrishnan¹, Jin-Ke Bao¹, Leila Noohinejad², Sander Van Smaalen¹, Geoffroy de Laitre³, Marc de Boissieu³

¹Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, Germany; ²DESY, Notkestrasse 85, 22607 Hamburg, Germany; ³Univ. Grenoble Alpes, CNRS, Grenoble INP, BP 75, 38402 Saint Martin d'Hères Cedex, France

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Introduction to session

Angelika Dorothea Rosa, Ulf Zastrau

Unveiling the structural and electronic interplay in 3d and 4f/5d compounds at high-pressure

Virginia Monteseguro¹, Juan Ángel Sans², Vera Cuartero³, Javier Ruiz-Fuertes¹, Catalin Popescu⁴, Fernando Rodríguez¹

¹DCITIMAC, Facultad de Ciencias, University of Cantabria, Spain; ²Universitat Politècnica de València, Spain; ³Centro Universitario de la Defensa de Zaragoza, Spain; ⁴ALBA-CELLS, Barcelona, Spain

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Phase Transition Lowering and Melting in Dynamically-Compressed Silicon and Germanium at the LCLS

Emma Elizabeth McBride

SLAC National Accelerator Laboratory, Menlo Park, United States of America

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A new internally heated diamond anvil cell system for time resolved optical and x-ray measurements.

Yimin Mijiti^1,2, Marco Perrri¹, Jean Coquet², Lucie Nataf², Marco Minicucci¹, Angela Trapananti¹, Tetsuo Irifune³, Francois Baudelet², Andrea Di Cicco¹

¹Physics Division, School of Science and Technology, University of Camerino, Via Madonna delle Carceri 9, Camerino (MC), 62032, Italy.; ²Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192, Gif-sur-Yvettte Cedex, France; ³Geodynamic Research Center, Ehime University, Matsuyama 790-8577, Japan.

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EMA beamline status and its XRD prospects

Guilherme A. Calligaris, Marcos A. S. Eleotério, José C. Corsaletti Filho, Hugo H. V. L. Campos, Joel A. V. Mendonça, Carlos Doro, Audrey D. Grockowiak, Ulisses F. Kaneko, Ricardo D. dos Reis, Narcizo M. Souza-Neto

Brazilian Synchrotron Light Laboratory (LNLS - CNPEM), Campinas, Brazil

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Fast EXAFS measurement in piezo-driven single-crystal monochromatization scheme

Andrey Protsenko^1,2, Alexander Blagov^1,2, Anton Targonsky^1,2, Yan Eliovich^1,2, Alexander Rogachev², Sergey Yakunin², Michail Kovalchuk^1,2

¹FSRC “Crystallography & photonics” RAS; ²NRC "Kurchatov institute", Moscow, Russian Federation

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Unveiling the Structural Behavior under Pressure of Filled M_0.5Co₄Sb₁₂ (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites

Joao Elias FIGUEIREDO SOARES RODRIGUES¹, Javier Gainza², Federico Serrano-Sánchez², Mateus Ferrer³, Catalin Popescu⁴, José Alonso²

¹ESRF, Grenoble, France; ²ICMM-Madrid, Spain; ³UFPel, Brazil; ⁴ALBA, Spain

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Towards higher densities of matter: ultra-high pre-compression in shock dynamic experiments

Anand Prashant Dwivedi¹, Sylvain Petitgirard², Karen Appel¹, Erik Brambrink¹, Zuzana Konôpková¹, Marius Millot³, Thomas Preston¹, Alessandra Ravasio⁴, Cornelius Strohm⁵, Ulf Zastrau¹, Valerio Cerantola¹

¹European X-ray Free Electron Laser facility GmbH; ²ETH-Zürich; ³Lawrence Livermore National Laboratory; ⁴Laboratoire pour l’Utilisation des Lasers Intenses, École Polytechnique; ⁵Deutsches Elektronen-Synchrotron DESY

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Introduction to session

Simon Billinge, Angela Trapananti

What does the structure of liquid mean?

Takeshi Egami^1,2

¹University of Tennessee, Knoxville, United States of America; ²Oak Ridge National Laboratory, Oak Ridge, United States of America

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Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses

Shinya Hosokawa

Kumamoto University, Kumamoto, Japan

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Introducing the Pair-Angle Distribution Function: many-atom statistics of crystals and disordered materials

Andrew V. Martin¹, Jack Binns¹, Patrick Adams¹, Tamar L. Greaves¹, Connie Darmanin²

¹RMIT University, Melbourne, Australia; ²ARC Centre of Excellence for Advanced Molecular Imaging, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, 3086, Australia.

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Group 13 precursor structures and their effect on oxide nanocrystal formation

Ida Gjerlevsen Nielsen, Sanna Sommer, Bo Brummerstedt Iversen

Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus C, Denmark

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Extracting local symmetry of liquid metals from extended x-ray absorption fine structure using deep neural network

Fabio Iesari¹, Hiroyuki Setoyama², Toshihiro Okajima¹

¹Aichi Synchrotron Radiation Center (Seto, Aichi, Japan); ²Kyushu Synchrotron Light Research Center (Tosu, Saga, Japan)

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Disorder and dynamics of free and caged molecules in crystals

Guanqun Cai¹, Franz Demmel², Richard Dixey¹, Bernet E. Meijer¹, Shurong Yuan¹, Helen C. Walker², Anthony E. Phillips¹

¹Queen Mary University of London, London, United Kingdom; ²ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell Oxford OX11 0QX, United Kingdom

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Introduction to session

David Bryce, Martin Dračinský

Investigating disorder in A₂B₂O₇ ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook

University of St Andrews, St Andrews, United Kingdom

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Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland

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Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America

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NMR crystallography with microED

Yusuke Nishiyama^1,2

¹RIKEN-JEOL Collaboration Center; ²JEOL RESONANCE Inc.

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NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller

University of California - Riverside, Riverside, California, United States of America

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NMR assisted structure determination of coordination polymers

Brijith Thomas^1,3, Boyce S. Chang^2,3, Martin Thuo^2,3, Aaron Rossini^1,3

¹Department of Chemistry, Iowa State University, Ames, IA 50010 USA; ²Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 USA; ³US DOE Ames Laboratory, Ames, Iowa, 50011, USA

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A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids

Jiri Brus

Institute of Macromolecular Chemistry CAS, Prague, Czech Republic

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A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach^1,2, Kirill Levin³, Carl Fleischer^1,2, Sean T. Holmes^1,2, Robert Schurko^1,2

¹Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, 32306; ²National High Magnetic Field Laboratory, Tallahassee, FL, 32310; ³Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, Canada N9B3P4

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Scipion-ed for electron crystallography

Viktor E. G. Bengtsson

Stockholm University, Stockholm, Sweden

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ConPlot: web-based tool for the visualization of protein contact maps and distograms integrated with other data

Filomeno Sanchez Rodriguez

University of Liverpool, Liverpool, United Kingdom

Topological analysis with ToposPro and TopCryst

Vladislav A. Blatov

Samara State Technical University, Samara, Russian Federation

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DISCUS Diffuse Scattering and Structure Simulation

Thomas Proffen¹, Reinhard Neder²

¹Oak Ridge National Laboratory, Oak Ridge, United States of America; ²Institute of Condensed Matter Physics, FAU Erlangen-Nürnberg

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Poster session abstracts

Radomír Kužel

Structure-activity relationship of imidazo[4,-f]1,10-phenanthroline type ligands and their Rhenium(I) complexes-photoluminescence and DNA intercalation

Lucy Ellen Kapp, Marietjie Schutte-Smith, Hendrik Gideon Visser

University of the Free State, Bloemfontein, South Africa

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X-ray crystallography investigation of Iron-nucleotide ternary coordination complexes

Apurba Kumar Pal, Munirathinam Nethaji

Indian Institute Of Science, Bangalore, India

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Exploring Structural Implications of diphosphinamine ligands in Medicine and Catalysis

Dumisani Kama¹, Alice Brink¹, Roger Alberto², Andreas Roodt¹

¹University of the Free State; ²University of Zürich

External Resource: https://7

Thermos-responsive single-component organic materials: Iso-symmetric phase transition, polymorphism and negative thermal expansion

SANJAY DUTTA, Parthapratim Munshi

SHIV NADAR UNIVERSITY, Dadri, India

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Harnessing molecular rotations in plastic crystals: a holistic view for crystal engineering of adaptive soft materials

SUSOBHAN DAS, AMIT MONDAL, C MALLA REDDY

IISER Kolkata, Mohanpur, India

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New insights about chemical etching for revelation of spontaneous fission tracks in garnets

Diogo Gabriel Sperandio¹, Cristiane Heredia Gomes², João Pedro de J. Santana³, Almiro Sant'Anna Junior⁴

¹Geology Department, Geosciences Institute, Federal University of Minas Gerais - UFMG, Belo Horizonte, MG, Brazil.; ²Federal University of Pampa – Unipampa, Caçapava do Sul, RS, Brazil.; ³Department of Geology, Federal University of Rio Grande do Sul – UFRGS.; ⁴Department of Mining Engineering, School of Mines, Federal University of Ouro Preto – UFOP, Ouro Preto, MG, Brazil

Experimental Electron Density of Melamine

Emilie Skytte Vosegaard¹, Maja Krüger Thomsen¹, Mohammad Aref Hasen Mamakhel¹, Lennard Krause¹, Seiya Takahashi², Eiji Nishibori², Bo Brummerstedt Iversen¹

¹Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Aarhus, Denmark; ²Department of Physics, Faculty of Pure and Applied Sciences and Tsukuba Research Center for Energy Materials Science (TREMS), University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan

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Resolving P-stereogenic enantiomers at nonambient-conditions

Tamás Holczbauer^1,2, Bence Varga³, Réka Herbay³, György Székely^4,5, János Madarász⁶, Béla Mátravölgyi³, Elemér Fogassy³, György Keglevich³, Péter Bagi³

¹Centre for Structural Science, Research Centre for Natural Sciences, Hungary; ²Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungary; ³Department of Organic Chemistry and Technology, Budapest University of Technology and Economics, Hungary; ⁴4Advanced Membranes and Porous Materials Center, Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST) Thuwal, 23955–6900, Saudi Arabia; ⁵Department of Chemical Engineering and Analytical Science, The University of Manchester, United Kingdom; ⁶Department of Inorganic and Analytical Chemistr Budapest University of Technology and Economics, Hungary

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HoF(OH)₂: A fluoride-containing holmium(III) hydroxide with UCl₃-type crystal structure

Felix C. Goerigk, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

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Crystallochemistry of Ni(II) complexes based on halogen derivatives of 8-hydroxyquinoline with different bridging of central atoms

Martin Russin¹, Erika Samoľová², Miroslava Litecká³, Ivan Potočňák¹

¹Department of Inorganic Chemistry, Faculty of Science, Pavol Jozef Šafárik University in Košice, Slovakia; ²Department of Structure Analysis, Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic; ³Centre of Instrumental Techniques, Institute of Inorganic Chemistry, Czech Academy of Sciences, Řež, Czech Republic

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Zinc complexes with nitroderivatives of quinolin-8-ol

Michaela Harmošová¹, Erika Samoľová², Natália Kuncová¹, Ivan Potočňák¹

¹Department of Inorganic Chemistry, Institute of Chemistry, P. J. Šafárik University in Košice, Moyzesova 11, 040 01 Košice, Slovakia; ²Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Prague, Czech Republic

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Radiation decay of (ZnI₂)₃(tpt)₂ crystal sponge

Václav Eigner

Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic

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Pr_1.333[P₂Se₆]: A link between two non-isotypic relatives

Beate M. Schulz, Pia Lena Lange, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

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Synthesis, characterization and in vitro activities of aniline dithiocarbamate crystals

Ayodele Temidayo Odularu

University of Fort Hare, Alice, South Africa

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Crystal structure of lead dinickel iron tris(orthophosphate): PbNi₂Fe(PO₄)₃

Said Ouaatta, Elhassan Benhsina, Jamal Khmiyas, Abderrazzak Assani, Mohamed Saadi, Lahcen El Ammari

University Mohammed V Faculty of sciences Rabat, RABAT, Morocco

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Butterfly Effect: Tracing Shape Memory Effect and Elastic Bending in a Conformationally Flexible Organic Salt

Avantika Hasija¹, S. R. N. Kiran Mangalampalli², Deepak Chopra¹

¹Indian Institute of Science Education and Research, Bhopal, Bhopal, India; ²SRM institute of Science and Technology, Chennai, India

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Nucleophile assisted carbon dioxide fixation for a cleaner environment

Shaun Redgard, Andreas Roodt

University of The Free State, Bloemfontein, South Africa

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Structure diversity of transition metal coordination compounds based on pyridine derivative co-ligands

Merrill Margaret Wicht

Cape Peninsula University of Technology, Cape Town, South Africa

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Molecular packing of mesogenic bicyclohexylnitrile compounds

Sakuntala Gupta

Raiganj University, Raiganj, India

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Three differently-colored polymorphs of a diketopirolopyrrole derivative having butyl groups

Tenma Muroya¹, Naoya Okada¹, Akehiro Toda², Kengo Imai², Toshinari Sekine², Shinya Matsumoto¹

¹Yokohama National University, Yokohama, Japan; ²Tokyo Printing Ink Mfg. Co., Ltd., Saitama, Japan

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Metastable disordered phase in flash-frozen Prussian Blue Analogues

Yevheniia Kholina, Arkadiy Simonov

ETH Zurich, Zurich, Switzerland

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RHODIUM (I) N,O HYDROXAMIC ACID COMPLEXES AS MODEL CATALYSTS

Mokete Motente, Johan Venter, Alice Brink

Universityof the Free State, Bloemfontein, South Africa

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Syntheses and crystal structures of new ruthenium(II) organometallic compounds with NSAID type ligands

Martin Schoeller, Jan Moncoľ

Slovak University of Technology, Bratislava , Slovak Republic

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Synthesis, phase characterization and crystal structure comparison of a self-made SmF₂–SmFCl–SmFO mixture by XRD and EDX

Constantin Buyer, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

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Polyoxometalate crystals exhibiting twinning by merohedry

Tomoji Ozeki

Nihon University, Tokyo, Japan

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Predicting molecular isomerism of symmetrical and unsymmetrical N,N’-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, ∆H_fusion and ∆S_fusion determination

Sizwe Joshua Zamisa¹, Unathi Bongoza¹, Bernard Omondi²

¹School of Chemistry and Physics. University of KwaZulu Natal, Private Bag X54001, Durban, 4000, South Africa; ²School of Chemistry and Physics. University of KwaZulu Natal, Private Bag X01, Pietermaritzburg, South Africa

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From neutral to salt cocrystal development to gain superior performance of NSAIDs

Ilma Nugrahani¹, Hidehiro Uekusa², Ayano Horikawa², Felicia Fisandra¹, Rizka A. Kumalasari¹, Winni N. Auli¹

¹Bandung Institute of Technology, Bandung, Indonesia; ²Department of Chemistry, School of Science, Tokyo Institute of Technology, Japan

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Hirshfeld Atom Refinement of crystal structure and Hirshfeld surface analysis of five copper(II) fenamate complexes with N,N-diethylnicotinamide.

Milan Piroš, Jozef Švorec, Jan Moncol

Slovak University of Technology, Bratislava, Slovak Republic

Poster session abstracts

Radomír Kužel

In-situ XRPD analysis of active carbon supported Co-Mo ammonia synthesis catalysts activation

Agnieszka Wojciechowska, Paweł Adamski, Aleksander Albrecht, Artur Jurkowski

West Pomeranian University of Technology in Szczecin, ul. Pułaskiego 10, Szczecin, Poland

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Dependence of wustite based iron catalyst crystallite size on ammonia synthesis reaction analysed by in-situ XRPD

Artur Jurkowski, Paweł Adamski, Aleksander Albrecht, Agnieszka Wojciechowska, Zofia Lendzion-Bieluń

West Pomeranian University of Technology in Szczecin, ul. Pułaskiego 10, Szczecin, Poland

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How does precipitation pH affect structural transformations during activation of Co-Mo catalyst? In situ XPRD study

Aleksander Albrecht, Paweł Adamski, Marlena Nadziejko, Dariusz Moszyński

West Pomeranian University of Technology in Szczecin, Pulaskiego 10, 70-322 Szczecin, Poland

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In-situ XRPD study of ammonolysis of cobalt-molybdenum ammonia synthesis catalysts with defined Co to Mo ratio

Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński

West Pomeranian University of Technology in Szczecin, ul. Pułaskiego 10, Szczecin, Poland

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Immobilization of tungsten trioxide on the surface of mesoporous silica: structural investigation of the role of crystalline water on photocatalyst stability.

Oussama Oulhakem

Materials Nano-Materilas Unit, Energy Research Center, Mohammed V University in Rabat,Morocco

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Detailed information about the core/shell/surface structure of palladium nanoparticles by combined in situ and operando X-ray absorption and diffraction data

Aram Bugaev^1,2, Oleg Usoltsev¹, Alina Skorynina¹, Alexander Guda¹, Kirill Lomachenko³, Alexander Soldatov¹

¹Southern Federal University, Rostov-on-Don, Russia; ²Southern Scientific Center, Russian Academy of Science, Rostov-on-Don, Russia; ³European Synchrotron Radiation Facility, Grenoble, France

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Evolution of Pd/CeO₂ surface morphology in situ monitored by FTIR spectroscopy

Andrei Tereshchenko, Alexander Guda, Vladimir Polyakov, Yuri Rusalev, Alexander Soldatov

The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia

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Crystal growth and structural studies of spinel ferrites

Jonas Ruby Sandemann, Bo Brummerstedt Iversen

Department of Chemistry & Interdisplinary Nanoscience Center (iNANO), Aarhus University, Denmark

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Poster session abstracts

Radomír Kužel

A novel, statistical approach for structure determination of modulated pathogenesis-related protein (Hyp-1) complex with ANS

Joanna Maria Smietanska¹, Joanna Sliwiak², Mariusz Jaskolski², Miroslaw Gilski², Zbigniew Dauter³, Ireneusz Buganski¹, Radoslaw Strzalka¹, Janusz Wolny¹

¹AGH University of Science and Technology, Krakow, Poland; ²Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; ³Synchrotron Radiation Research Section, MCL, National Cancer Institute, Argonne National Laboratory, Argonne IL 60439, USA

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Incommensurately modulated structure - a means for increased luminescence efficiency in the solid state

Anna Maria Makal

University of Warsaw, Warszawa, Poland

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Successive transitions to modulated states in the {R}Pt₂Si₂family

Elen Duverger-Nédellec^1,2, Michal Falkowski^2,3,4, Petr Doležal², Volodymyr Buturlim², Alexander Andreev³, Jérémy Forté⁵, Lise-Marie Chamoreau⁵, Ladislav Havela²

¹Institut de Chimie de la Matière Condensée de Bordeaux, Pessac cedex, France; ²Charles University, Department of Condensed Matter Physics, Prague, Czech Republic; ³Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; ⁴Institute of Molecular Physics, Polish Academy of Sciences, Poznań, Poland; ⁵Institut Parisien de Chimie Moléculaire, Sorbonne Université, Paris, France

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Local analysis of periodically modulated quasi-one-dimensional structures

Marion Antonia van Midden¹, Herman J. P. van Midden¹, Craig Bennett², Albert Prodan¹, Erik Zupanič¹

¹Jožef Stefan Institute, Ljubljana, Slovenia; ²Dept. of Physics, Acadia University, Wolfville, Nova Scotia, Canada

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Dynamical Properties of the Incommensuratly Modulated Rb₂ZnCl₄ Phase

Geoffroy de Laitre¹, Surya Rohith Kotla², Sander Van Smaalen², Yvan Sidis³, Quentin Berrod^3,4, Jean-Marc Zanotti^3,4, Jacques Ollivier⁴, Stéphane Raymond^4,5, Frédéric Bourdarot^4,5, Andrea Piovano⁴, Christine Opagiste⁶, Stéphane Coindeau^1,7, Marc de Boissieu¹

¹Laboratoire de Science et Ingénierie des Matériaux et Procédés, CNRS, Université Grenoble Alpes, Grenoble INP, 38402 Saint Martin d'Hères, France.; ²Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, Germany.; ³Laboratoire Léon Brillouin (CEA-CNRS), Université Paris-Saclay CEA Saclay, 91191 Gif-sur-Yvette, France.; ⁴Institut Laue-Langevin, CS 20156, 38000 Grenoble, France.; ⁵CEA Grenoble, IRIG, MEM, NRS, Université Grenoble Alpes, 38000 Grenoble, France.; ⁶Institut Neel, CNRS, Université Grenoble Alpes, Grenoble INP, 38000 Grenoble, France.; ⁷CMTC, Grenoble INP, CNRS, 38402 Saint-Martin d'Hères, France.

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High-temperature structural studies of d-AlCuRh – phasonic stabilization

Radosław Strzałka, Ireneusz Bugański, Janusz Wolny

AGH University of Science and Technology, Krakow, Poland

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Dodecahedral Structures from D₆ lattice

Nazife Ozdes Koca

Sultan Qaboos University, Muscat, Oman

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Modulated molecular crystals: Incommensurate, high Zʹ forms and their variation as function of temperature and stress

Somnath Dey¹, Debasish Haldar², Chilla Malla Reddy², Andreas Schönleber³, Sander van Smaalen³

¹Institute of Crystallography, RWTH Aachen University, Jägerstraße 17-19, 52066 Aachen, Germany; ²Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur 741246, India; ³Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth, Germany

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Crystal symmetry for incommensurate helical and cycloidal modulations

Piotr Fabrykiewicz, Radosław Przeniosło, Izabela Sosnowska

Faculty of Physics, University of Warsaw, Pasteura 5 PL 02-093 Warsaw, Poland

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Exploration of new quasicrystals and approximants by using machine learning

Hirotaka Uryu¹, Tsunetomo Yamada¹, Hiroyuki Takakura², Yuki Inada³, Kaoru Kimura³, Ryuji Tamura¹, Chang Liu⁴, Ryo Yoshida⁴

¹Tokyo University of Science; ²Hokkaido University; ³The University of Tokyo; ⁴The Institute of Statistical Mathematics

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Poster session abstracts

Radomír Kužel

Preferred orientation in modified clay/polymer composite films

Patricia Carolina Rivas Rojas¹, Vera Alejandra Alvarez², Cristian Huck Iriart¹

¹Laboratory of Applied Crystallography, School of Science and Technology, National University of San Martin, San Martin, Buenos Aires CP B1650, Argentina; ²CoMP, INTEMA, National University of Mar del Plata, Mar del Plata CP 7600, Argentina

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Surface sensitive x-ray spectroscopy (TREXS) for nanoscale surface study and multi-modal development

Hitoshi Abe^1,2,3, Yasuhiro Niwa¹, Masao Kimura^1,2

¹High Energy Accerelator High Energy Accelerator Research Organization (KEK), Tsukuba, Japan; ²SOKENDAI (The Graduate University for Advanced Studies)Tsukuba, Japan; ³Ibaraki University, Mito, Japan

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Structural refinement of aqueous zirconium oxychloride using total scattering methods

Joe Andrew Rawlinson, Jennifer Elizabeth Readman

University of Central Lancashire, Preston, United Kingdom

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Disordering mechanism during Li-ion intercalation in nano-rutile TiO₂

Christian K. Christensen¹, Ananya R. Balakrishna², Bo B. Iersen³, Yet-Ming Chiang², Dorthe B. Ravnsbæk¹

¹University of Southern Denmark, Odense S, Denmark; ²Massachussetts Institute of Technology, Cambridge, MA, USA; ³Aarhus University, Aarhus, Denmark

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An anomalous diffraction study of Cu₂Zn(Ge,Si)Se₄

Daniel M. Többens, Galina Gurieva, Sara Niedenzu, Götz Schuck, Susan Schorr

Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany

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Spectroscopic and Pair Distribution Evidence for Hexamethylenetetramine (HMT) as Adsorbents and Absorbents of Nano-ceria

Jonathan Campbell Hanson¹, Milinda Abeykoon¹, Dimitriy Vovchok¹, Siu Wai Chan²

¹Brookhaven National Laboratory, Upton, NY, United States of America; ²Columbia University, New York, NY, United States of America

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The structure of bulk Al₂O₃ glass

Shinji Kohara¹, Yohei Onodera^2,1, Shuta Tahara³, Hideki Hashimoto⁴, Hidetaka Asoh⁴

¹National Institute for Materials Science, Tsukuba, Japan; ²Kyoto University, Kumatori, Japa; ³University of Ryukyus, Nishihara, Japan; ⁴Kogakuin University, Hachioji, Japan

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Structure of sustainable lead-free low-melting vanadate glass

Yohei Onodera^1,2, Shinji Kohara², Takuya Aoyagi³, Takashi Naito³, Jens R. Stellhorn⁴, Shinya Hosokawa⁵, Hiroo Tajiri⁶, Alex C. Hannon⁷, László Pusztai⁸, Pál Jóvári⁸

¹Kyoto University, Osaka, Japan; ²National Institute for Materials Science, Ibaraki, Japan; ³Hitachi Ltd., Ibaraki, Japan; ⁴Hiroshima University, Hiroshima, Japan; ⁵Kumamoto University, Kumamoto, Japan; ⁶Japan Synchrotron Radiation Research Institute, Hyogo, Japan; ⁷Rutherford Appleton Laboratory, Oxon, UK; ⁸Wigner Research Centre for Physics, Budapest, Hungary

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Poster session abstracts

Radomír Kužel

Ecomorphological, behavioural and physiological patterns in otoliths

Quinzia Palazzo^1,6, Marco Stagioni², Steven Raaijmakers³, Robert G. Belleman³, Fiorella Prada^4,6, Simona Fermani¹, Jörg U. Hammel⁵, Jaap Kaandorp³, Stefano Goffredo^4,6, Giuseppe Falini^1,6

¹Department of Chemistry <<Giacomo Ciamician>>, University of Bologna, Via Selmi 2, 40126 Bologna, Italy; ²Laboratory of Fisheries and Marine Biology at Fano, Department of Biological, Geological and Environmental Sciences, University of Bologna, Viale Adriatico 1/N, 61032, Fano, Italy; ³Computational Science Lab, University of Amsterdam, Science Park 904, 1098XH, Amsterdam, the Netherlands; ⁴Marine Science Group, Department of Biological, Geological and Environmental Sciences, University of Bologna, Via Selmi 3, 40126 Bologna, Italy; ⁵Institute of Materials Physics, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, Geesthacht, D-21502, Germany; ⁶Fano Marine Center, The Inter-Institute Center for Research on Marine Biodiversity, Resources and Biotechnologies, Viale Adriatico 1/N 61032 Fano, Italy

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Rietveld and pair-distribution function analysis of nanogranular mesocrystalline shells of hyaline foraminifers

Anthea I. Arns^1,2,3, Ralf Schiebel¹, David Evans², Lothar Fink³, Edith Alig³, Martin U. Schmidt³, Jolien Linckens², Anne Jantschke⁴, Gerald H. Haug^1,5

¹Department of Climate Geochemistry, Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, 55128 Mainz, Germany; ²Institute of Geosciences, Goethe University Frankfurt, Altenhöferallee 1, 60438 Frankfurt a.M., Germany; ³Institute of Inorganic and Analytical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt a.M., Germany; ⁴Institute of Geosciences, Johannes Gutenberg University Mainz, Johann-Joachim-Becher-Weg 21, 55128 Mainz, Germany; ⁵Department of Earth Sciences, ETH Zurich, Sonneggstrasse 5, 8092 Zurich, Switzerland

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Bio-complexes as supermolecules: towards the design of idealized peptide-based ligands

Joanna Bojarska

Technical University of Lodz, Poland, Lodz, Poland

Unique Mode(s) of Action of Ions on Calcium Oxalate Mineralization

Bryan Gencianeo Alamani

University of the Philippines Diliman, Quezon City, Philippines

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Antimicrobial nanolayered and nanofibrous metal phosphates for prospective biomedical applications

Alaa Adawy¹, Zakariae Amghouz², Camino Trobajo³, Jose R. Garcia³

¹Unit of Electron Microscopy and Nanotechnology, Institute for Scientific and Technological Resources (SCTs), University of Oviedo, 33006 Oviedo , Spain; ²Department of Material Science and Metallurgical Engineering, University of Oviedo, 33203 Gijón, Spain; ³Department of Organic and Inorganic Chemistry, University of Oviedo, 33006 Oviedo, Spain

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Biomimetic Strategies for 4.0 V All-Solid-State Flexible Supercapacitor: Moving toward Eco-friendly, Safe, Aesthetic, and High-Performance Devices

Wei-Tsung Chuang

National Synchrotron Radiation Research Center, Hsinchu, Taiwan

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Crystal structure and SOD activity of a hybrid lysozyme including an amino acid Schiff base copper complex

Tetsundo Furuya¹, Natsuki Katsuumi¹, Kenichi Kitanishi¹, Masaki Unno², Takashiro Akitsu¹

¹Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan; ²Graduate School of Science and Engineering, Ibaraki University, Hitachi, Ibaraki 316-8511, Japan

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Poster session abstracts

Radomír Kužel

Hydrogen bonding in hybrid organic-inorganic perovskite materials

Xiaoping Wang

Oak Ridge National Laboratory, Oak Ridge, United States of America

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Combined crystallochemical and quantum-chemical search for new high-valent chalcogen-containing ionic conductors

Yelizaveta Morkhova^1,2, Artem Kabanov^1,2, Tillman Leisegang^2,3, Manuel Rothenberger³, Vladislav Blatov^1,2

¹Samara Center for Theoretical Materials Science, Samara, Russian Federation; ²Samara Center for Theoretical Materials Science, Samara Polytech, Samara, Russian Federation; ³IEP TUBAF, Freiberg, Germany

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Cation disorder in zinc-group IV- nitride and oxide nitride semiconductor materials revealed through neutron diffraction

Susan Schorr^1,2, Joachim Breternitz^1,3, Zhenyu Wang^1,2

¹Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin, Germany; ²Freie Universitaet Berlin, Institute of Geological Sciences, Berlin, Germany; ³Universitaet Potsdam, Institute of Chemistry, Potsdam, Germany

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Crystal structure and Mössbauer studies of gallium iron borate single crystals

Igor Lyubutin¹, Nikita Snegirev¹, Ekaterina Smirnova¹, Sergey Starchikov¹, Marianna Lyubutina¹, Vladimir Artemov¹, Sergey Yagupov², Mark Strugatsky², Yuliya Mogilenec², Olga Alekseeva¹

¹Shubnikov Institute of Crystallography of FSRC “Crystallography and Photonics” RAS, 119333, Moscow, Russia; ²Physics and Technology Institute, V.I. Vernadsky Crimean Federal University, 295007, Simferopol, Russia

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Model construction of actuation performance of a photo-bending crystal using machine learning-based regression.

Kazuki Ishizaki¹, Yuki Hagiwara¹, Hideko Koshima², Takuya Taniguchi³, Toru Asahi^1,2

¹Graduate School of Advanced Science and Engineering, Waseda University, Tokyo, Japan; ²Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan; ³Center for Data Science, Waseda University, Tokyo, Japan

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Expanded chemistry and mixed ionic-electronic conductivity in vanadium-substituted variants of γ-Ba₄Nb₂O₉

Alex Brown¹, Bettina Schwaighofer^2,3, Max Avdeev^1,4, Bernt Johannessen⁵, Ivana Radosavljevic Evans², Chris Ling¹

¹School of Chemistry, The University of Sydney, Sydney, Australia; ²Department of Chemistry, Durham University, Science Site, South Road, Durham DH1 3LE, U.K.; ³Institut Laue Langevin, 71 Rue de Martyrs, 38000 Grenoble, France; ⁴Australian Nuclear Science and Technology Organisation, Lucas Heights NSW 2234, Australia; ⁵Australian Synchrotron, Clayton, Victoria, 3168 Australia

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Environmentally Friendly Rhodium(I) Model Catalysts tailored by various bidentate and monodentate (water-soluble) ligand.

Zanele Morerwa, Alice Brink, Andreas Roodt

University of The Free State, Pretoria, South Africa

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Synthesis, characterization of high-temperature properties and evaluation of REBa2Cu3O6+δ (RE = La, Nd and Y) as cathode for Intermediate Temperature Solid Oxide Fuel Cells.

Joaquín Grassi¹, Leopoldo Suescun¹, Mario Alberto Macías², Adriana Serquis³

¹Facultad de Química, Universidad de la República, Montevideo , Uruguay; ²Departamendo de Química, Universidad de los Andes, Bogotá, Colombia; ³Departamento de Caracterización de Materiales, CAB-INN-CONICET-CNEA, Bariloche, Argentina

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Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides

Frederick Marlton¹, Zhaoming Zhang², Yaunpeng Zhang³, Thomas Proffen³, Chris Ling¹, Brendan Kennedy¹

¹School of Chemistry, The University of Sydney, Sydney; ²Australian Nuclear Science and Technology Organisation; ³Neutron Scattering Division, Oak Ridge National Laboratory

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LiFe_2-xIn_xSbO₆ Oxides as Li-ion Cathode Materials

Xabier Martinez de Irujo Labalde¹, Josie-May Whitnear², Samuel Booth², Bonan Zhu³, Michael Hayward¹

¹Inorganic Chemistry Laboratory, University of Oxford, Oxford, United Kingdom; ²Department of Chemical and Biological Engineering, The University of Sheffield, United Kingdom; ³Department of Chemistry, University College London, United Kingdom

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Enigmatic Structure Property Behaviour in SOFC & SOEC electrolyte materials

David Gordon Billing, Caren Billing, Mathias Kiefer, Sikhumbuzo Masina

University of the Witwatersrand, Johannesburg, South Africa

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Time resolved structure analysis of vibrating gallium phosphate under alternating electric field

Shinobu Aoyagi¹, Kazuhira Miwa¹, Hitoshi Osawa², Kunihisa Sugimoto^2,3, Hiroaki Takeda⁴

¹Department of Information and Basic Science, Nagoya City University, Nagoya 467-8501, Japan; ²Research and Utilization Division, Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 679-5198, Japan; ³Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida-Ushinomiya-cho, Sakyo-ku, Kyoto 606-8501, Japan; ⁴Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama, 338-8570, Japan

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Analysis of multi-layer thin film materials using benchtop XRD and XRF systems

Dr. Simon Welzmiller¹, Eric Berthier², Raphael Yerly³

¹Thermo Fisher Sceintific, Dreieich, Germany; ²Thermo Fisher Sceintific, Artenay, France; ³Thermo Fisher Sceintific, Dreieich, Germany

Exploring the magnetocaloric effect in the Ln(HCO₂)(C₂O₄) family of Metal-Organic Frameworks

Mario Falsaperna¹, Gavin B.G. Stenning², Ivan da Silva², Paul J. Saines¹

¹School of Phyisical Sciences, University of Kent, Canterbury, UK; ²ISIS Facility, STFC Rutherford Appleton Laboratory, Didcot, UK

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Operando SAXS/WAXS studies for structure determination of energy storage materials using a unique electrochemical-scattering cell

Heiner Santner¹, Christian Prehal², Andreas Keilbach¹, Georg Urstöger¹, Andrew Jones¹

¹Anton Paar GmbH, Graz, Austria; ²ETH Zürich, Zürich, Switzerland

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The role of Al³⁺, Dy³⁺ co-doping on the structure-property correlations in NASICON-type LiTi₂(PO₄)₃ solid-state electrolytes

Gugulethu Charmaine Nkala^1,2, Sikhumbuzo Masina¹, Caren Billing¹, Roy Peter Forbes¹, David Gordon Billing^1,2

¹Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa; ²DSI-NRF Centre of Excellence in Strong Materials (CoE-SM)

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Poster session abstracts

Radomír Kužel

Identification of crystallographic planes of a polyhedral crystal at SENJU

Akiko Nakao¹, Taketo Moyoshi¹, Kentaro Moriyama¹, Takeshi Matsumura², Kenshirou Iba², Shigeo Ohara³, Yoshihisa Ishikawa¹, Koji Munakata¹, Takashi Ohhara⁴, Ryoji Kiyanagi⁴

¹Neutron Science and Technology Center, CROSS, Tokai, Ibaraki 319-1106, Japan; ²Department of Quantum Matter, AdSM, Hiroshima University, Hiroshima 739-8530, Japan; ³Department of Physical Science and Engineering, Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan; ⁴J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan

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Upgrades of a TOF single-crystal neutron diffractometer SENJU for improvement of versatility

Takashi Ohhara¹, Ryoji Kiyanagi¹, Akiko Nakao², Koji Munakata², Yoshihisa Ishikawa², Kentaro Moriyama², Itaru Tamura¹, Koji Kaneko¹

¹J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki, Japan; ²Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, Tokai, Ibaraki, Japan

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Macromolecular Neutron Diffraction at the Heinz Maier-Leibnitz Zentrum

Andreas Ostermann¹, Tobias E. Schrader²

¹Technical University Munich, Heinz Maier-Leibnitz Zentrum MLZ, Garching, Germany; ²Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany

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Towards generalised diffraction integration software: neutron diffraction analysis in DIALS

David McDonagh¹, David Waterman^1,2

¹Science and Technology Facilities Council, Didcot, United Kingdom; ²CCP4, Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot, United Kingdom

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Toward elucidating the mechanism of lytic polysaccharide monooxygenases: Chemical insights from X-ray and neutron crystallography

Gabriela C. Schröder^1,2, Flora Meilleur^1,2

¹Department of Molecular and Structural Biochemistry, North Carolina State University, Raleigh, NC 27695, USA; ²Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.

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Application of machine learning and kernel density estimation for efficient data treatment on single crystal diffraction data

Ryoji Kiyanagi¹, Takashi Ohhara¹, Akiko Nakao², Koji Munakata², Yoshihisa Ishikawa², Kentro Moriyama²

¹J-PARC center, Japan Atomic Energy Agency, Ibaraki, Japan; ²Neutron Science and Technology center, Comprehensive Research Organization for Science and Society, Ibaraki, Japan

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Protein neutron diffraction experiment with dynamic nuclear polarization

Ichiro Tanaka, Himeka Nishino, Hideki Yamauchi, Yohei Noda, Tomoki Maeda, Satoshi Koizumi

Ibaraki University, Ibaraki, Japan

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In search of anharmonic motion of H-atoms

Szymon Marcin Sutula¹, Maura Malinska¹, Laura Canadillas Delgado², Oscar Ramon Fabelo Rosa², Krzysztof Woźniak¹

¹Department of Chemistry, University of Warsaw, Pasteura 1, 02093 Warszawa, Poland; ²Institut Laue-Langevin, 71 Ave Des Martyrs, CS 20156, 38042, Grenoble Cedex 9, Grenoble, France

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Poster session abstracts

Radomír Kužel

Exploring zinc-terephthalate complexes through multi nuclear ssNMR and in-situ reaction monitoring by Raman spectroscopy

Cesar Leroy¹, Thomas-Xavier Métro², Danielle Laurencin¹

¹ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France; ²IBMM, Univ Montpellier, CNRS, ENSCM, Montpellier, France

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Solid - State NMR Crystallography Analysis of Lorlatinib, an Active Pharmaceutical Ingredient

Zainab Rehman

University of Warwick, Coventry, United Kingdom

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A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process

Gabriela D Noske¹, Aline Minali Nakamura¹, Victor O Gawriljuk¹, Rafaela S Fernandes¹, Gustavo M A Lima², Higor V D Rosa¹, Humberto D Pereira¹, Ana C M Zeri³, Andrey F Z Nascimento³, Marjorie C L C Freire¹, Glaucius Oliva¹, Andre S Godoy¹

¹Institute of Physics of Sao Carlos, University of Sao Paulo, Brazil; ²BioMAX, MAX IV Laboratory, Lund, Sweden; ³Brazilian Synchrotron Light Laboratory (LNLS), Campinas, Brazil

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Natural polyoxometalates: diversity, complexity and divergence from synthetic chemistry

Sergey V. Krivovichev^1,2

¹Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; ²St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia

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The crystal and the rose: On the impact of crystals and crystallography on arts and mind

Juan Manuel Garcia-Ruiz

Laboratorio de Estudios Cristalográficos. Consejo Superior de Investigaciones Cientificas-Universidad de Granada

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In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods

Clare Grey

University of Cambridge, Cambridge, United Kingdom

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