Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama¹, Xiang Li², Yui Tsuji², Masato Ohira²

¹Comprehensive Research Organization for Science and Society, Tokai, Japan; ²The University of Tokyo, Kashiwa, Japan

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The science of symmetry breaking: A personal journey

Harold T Stokes

Brigham Young University, Provo, United States of America

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Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity

Loes M.J. Kroon-Batenburg

Utrecht University, Utrecht, The Netherlands

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Introduction to session

Alice Douangamath, Lisa J. Keefe

Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha

Kenton Longenecker

AbbVie, North Chicago, United States of America

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FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping

Martin E M Noble, Jane Endicott, Gemma Davison, Ian Hope, Mathew P Martin, Duncan Miller, Natalie Tatum, Max Temple, Shannon Turberville, James Sanderson, Dan Wood, Mike Waring

Newcastle University, Newcastle upon Tyne, United Kingdom

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Using sound pulses to solve the crystal harvesting bottleneck

Yasmin Samara¹, Haley Brennan², Liam McCarthy³, Mary Bollard⁴, Denise Laspina³, Jakub Wlodek⁵, Stefanie Campos⁶, Ramya Natarajan⁷, Kazimierz Gofron⁸, Sean McSweeney⁸, Alexei Soares⁸, Ludmila Leroy⁹

¹Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; ²Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; ³Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; ⁴Department of Biology, York College of Pennsylvania, York, PA 17403, USA; ⁵Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; ⁶Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; ⁷Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; ⁸Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; ⁹Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil

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High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening

Isabel Moraes¹, Danny Axford², Agata Butryn², Pierre Aller², Tristan Kwan¹, Peter J Judge³

¹National Physical Laboratory, Teddington, UK; ²Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; ³Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK

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Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents

Geqing Wang¹, Wesam Alwan², Matthew Bentley², Biswaranjan Mohanty², Bradley Doak², Rabeb Dhouib³, Makrina Totsika³, Benvenuto Capuano², Peter Scammells², Jennifer Martin⁴, Martin Scanlon², Begoña Heras¹

¹Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; ²Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; ³Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; ⁴Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia

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Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries

Jan Wollenhaupt¹, Tatjana Barthel¹, Alexander Metz², Gustavo M.A. Lima³, Dirk Wallacher⁴, Elmir Jagudin³, Tobias Krojer³, Christian G. Feiler¹, Uwe Mueller¹, Gerhard Klebe², Manfred S. Weiss¹

¹Helmholtz-Zentrum Berlin, Macromolecular Crystallography; ²2 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; ³MAX IV Laboratory, BioMAX; ⁴Helmholtz-Zentrum Berlin, Department Sample Environment

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Introduction to session

Angela Altomare

Wrong organic crystal structures solved and refined from powder data

Martin U. Schmidt, Viktoria Gramakov, Carina Schlesinger, Lukas Tapmeyer

Goethe Universitaet, Frankfurt am Main, Germany

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Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State

Katharine Page

University of Tennessee, Knoxville, United States of America

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Multiscale structural decoding of fibrous materials by SAXS and WAXD

Antonia Neels, Alex Dommann, Anjani Maurya

Empa, Materials Science and Technology

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Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles

Dean DeLongchamp

National Institute of Standards and Technology, Gaithersburg, United States of America

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Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering

Jack Binns¹, Patick Adams¹, Cameron M. Kewish^2,3, Tamar L. Greaves¹, Andrew V. Martin¹

¹RMIT University, Melbourne, Australia; ²Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Australia; ³La Trobe Institute for Molecular Science, La Trobe University, Australia

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Using the Pair Angle Distribution Function for Analysing Protein Structure

Patrick Leslie Raphael Adams, Jack Binns, Tamar L. Greaves, Andrew V Martin

RMIT Univeristy, Melbourne, Australia

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Introduction to session

Mitsuhiro Shibayama, Jrjeng Ruan

Metastable structures, interplay of sequential deformations, and interactions between tungsten disulfide nanotubes and poly(L-lactide) studied by in situ X-ray scattering

Julia Kornfield

Caltech, Pasadena, United States of America

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Kinetics of mesoglobule formation and disintegration in solutions of thermoresponsive polymers after fast pressure jumps

Christine Papadakis¹, Bart-Jan Niebuur¹, Leonardo Chiappisi², Florian A. Jung¹, Xiaohan Zhang¹, Alfons Schulte³

¹Technical University of Munich, Garching, Germany; ²Institut Laue-Langevin, Grenoble France; ³University of Central Florida, Orlando FL. U.S.A.

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Aggregation States and Proton Conductivity in Perfluorosulfonic Acid Thin Films under Humidity Condition

Daisuke Kawaguchi^1,2, Shigeki Yonemori¹, Yudai Ogata¹, Noboru Miyata³, Tessei Yoshida³, Tsukasa Miyazaki³, Hiroyuki Aoki^4,5, Keiji Tanaka^1,2,6

¹Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; ²Center for Polymer Interface and Molecular Adhesion Science, Kyushu University, Japan; ³Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, Tokai, Japan; ⁴Materials and Life Science Division, J-PARC Center, Japan Atomic Energy Agency, Tokai, Japan; ⁵Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Japan; ⁶International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka, Japan

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Exploring the formation of Hf metal-organic frameworks

Francesca Catherine Firth¹, Michael Gaultois², Yue Wu², Joshua Stratford³, Dean Keeble⁴, Clare Grey¹, Matthew Cliffe⁵

¹Department of Chemistry, University of Cambridge, United Kingdom; ²Department of Chemistry, University of Liverpool, UK; ³School of Chemistry, University of Birmingham, UK; ⁴Diamond Light Source, Harwell Campus, UK; ⁵School of Chemistry, University of Nottingham, Nottingham, United Kingdom

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Transient Domain Structure of Coalescence-Induced Self-Organization in Droplet Phase Separation

Che-Min Chou¹, Wei-Tsung Chuang¹, Po-Da Hong²

¹National Synchrotron RadiationResearch Center (NSRRC), Hsinchu, Taiwan; ²Department of Materials Science and Engineering, National Taiwan University of Science and Technology, Taipei, 10607, Taiwan

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SAXS-revealed nanostructures of poly(ethylene glycol)-grafted phospholipid vescicles

Chun-jen Su

National Synchrotron Radiation Research Center, Hsinchu, Taiwan

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Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev^1,2,3, Buse Isbilir^1,2, Carlos Rojas-Cordova^1,2, Anna Rubio-Cosials¹, Lotte Lambertsen¹, Alex Bateman³, Orsolya Barabas^1,2

¹University of Geneva, Geneva, Switzerland; ²Structural and Computational Biology Unit, European Molecular Biology Laboratory, Heidelberg, Germany; ³European Bioinformatics Institute, European Molecular Biology Laboratory, Hinxton, UK

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Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

John Horton, Jujun Zhou, Clayton Woodcock, Xing Zhang, Xiaodong Cheng

Department of Epigenetics and Molecular Carcinogenesis, The University of Texas -M.D. Anderson Cancer Center, Houston TX, USA

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Structural and mechanistic basis for protein glutamylation by the kinase fold

Diana R. Tomchick¹, Miles H. Black¹, Adam Osinski¹, Krzysztof Pawłowski², Marcin Gradowski², Zhe Chen¹, Yang Li¹, Kelly A. Servage¹, Vincent S. Tagliabracci¹

¹UT Southwestern Medical Center, Dallas, United States of America; ²Warsaw University of Life Sciences, Warsaw, Poland

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Mechanism of RNA stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase

Paulina Duhita Anindita, Pavel Grinkevich, Marco Halbeisen, Roman Tuma, Zdenek Franta

Faculty of Science, University of South Bohemia, Ceske Budejovice, Czech Republic

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Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

University of Liverpool, Liverpool, United Kingdom

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Interactive GUI for the calculation of Fobs-Fobs electron density difference maps and extrapolated structure factors based on the cctbx toolbox

Elke De Zitter¹, Nicolas Coquelle², Thomas Barends³, Jacques-Philippe Colletier¹

¹Institut de Biologie Structurale, Université de Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France; ²Institut Laue-Langevin, 38044 Grenoble, France; ³Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, 69120 Heidelberg, Germany

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Introduction to session

Giuseppe Resnati, Petra Bombicz

Understanding s- and π-hole centered interactions in crystals from electron density analysis

Deepak Chopra

IISER Bhopal, Bhopal, India

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Harnessing non-covalent interactions towards the isolation of novel actinide structural units

Karah E Knope

Georgetown University, Washington, United States of America

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Stacking interactions of chelate rings of transition metal complexes

Dušan P. Malenov, Snežana D. Zarić

University of Belgrade - Faculty of Chemistry, Belgrade, Serbia

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Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies

Arun Dhaka¹, Olivier Jeannin¹, Ie-Rang Jeon¹, Emmanuel Aubert², Enrique Espinosa², Marc Fourmigué¹

¹Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; ²Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy

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Hydrogen bond architecture in a series of allylamine and normal alcohols (C₁-C₁₀) cocrystals.

Bernadeta Prus^1,2, Roland Boese¹, Michał Cyrański¹, Janusz Zachara², Łukasz Dobrzycki¹

¹University of Warsaw, Warsaw, Poland; ²Warsaw University of Technology, Warsaw. Poland

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Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds

Zeinab M. Saeed¹, Bhausaheb Dhokale¹, Abeer F. Shunnar¹, Durga P. Karothu², Pance Naumov², Hector H. Hernandez¹, Sharmarke Mohamed¹

¹Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; ²New York University Abu Dhabi, Abu Dhabi, United Arab Emirates

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Introduction to session

Igor Huskić, Tomoji Ozeki

Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials

Ulrich Kortz

Jacobs University, Bremen, Germany

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Exploration of organic minerals on Saturn’s moon Titan

Helen Maynard-Casely¹, Rob Hodyss², Tuan Vu², Michael Malaska², Mathieu Choukroun², Morgan Cable², Tom Runčevski³

¹Australian Nuclear Science and Technology Organisation, Kirrawee DC, Australia; ²NASA Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, USA; ³Department of Chemistry, Southern Methodist University, Dallas, TX, USA

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A Crystal Flask Composed of Huge Cage-of-Cage Metallosupramolecules for the Formation of Polyoxomolybdate

Tatsuhiro Kojima, Benny Wahyudianto, Takumi Konno

Osaka University, Osaka, Japan

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Autonomous Recombination and Selfhealing of Fracture in Piezoelectric Organic Crystals: Scopes in Crystal Engineering

Surojit Bhunia, Chilla Malla Reddy

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Kolkata, India

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Encapsulations of terpenes, aromatic and non-aromatic compound in metal-organic framework via the crystalline sponge method.

Faiza Habib, Derek Tocher, Claire Carmalt

University College London, London, United Kingdom

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Correlated Linker Disorder in Metal-Organic Frameworks

Emily Gabrielle Meekel

University of Oxford, Oxford, United Kingdom

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Introduction to session

Marco Giorgetti, Paula Macarena Abdala

Multivariate analysis of X-ray diffraction and XAFS data

Rocco Caliandro¹, Annamaria Mazzone¹, Benny Danilo Belviso¹, Pietro Guccione², Marco Milanesio³, Luca Palin³, Mattia Lopresti³

¹Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; ²Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; ³Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy

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Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy

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Analysis of XANES spectra for tektites using machine learning algorithms

Alexander Guda¹, Sergey Guda¹, Andrea Martini², Antonina Kravtsova¹, Liubov Guda¹, Alexander Algasov¹, Alexander Soldatov¹

¹The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; ²Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy

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Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO₄ case

Inga Pudza, Alexei Kuzmin

Institute of Solid State Physics, University of Latvia, Riga, Latvia

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Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

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Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

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

¹The Smart Materials Research Institute of Southern Federal University; ²Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences"

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Introduction to session

Alice Brink, Serena Chiara Tarantino

Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic

Diego Germán Lamas

ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina

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X-TechLab training sessions in Benin: towards borderless science education

Marielle Yasmine AGBAHOUNGBATA¹, Sourou Albert Sidoine BONOU¹, Thierry d'ALMEIDA^1,2, Michele ZEMA³, Sekazi MTINGWA⁴, Claude BORNA¹

¹Agence de Développement de Sèmè City, Cotonou, Benin; ²Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), France; ³University of Pavia, Italy; ⁴TriSEED Consultants, LLC, Hillsborough, NC, USA

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Crystallographic education in real and reciprocal spacechromechrome

Dubravka Sisak Jung

DECTRIS, Baden-Daettwil, Switzerland

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Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives.

Leopoldo Suescun

Facultad de Química, Universidad de la República, Montevideo, Uruguay

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High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools

Louise Nicole Dawe

Wilfrid Laurier University, Waterloo, Canada

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Crystallography for all – Using the CSD to help promote interdisciplinarity in science

Suzanna Ward, Ilaria Gimondi

The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom

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Introduction to session

Artem R Oganov, Alexander Goncharov

Computational challenges in the search for better superconducting hydrides

Christopher James Pickard

University of Cambridge, Cambridge, United Kingdom

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Room-temperature superconductivity in compressed polyhydrides

Dmitrii Semenok

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

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Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors

Artem R Oganov

Skoltech, Moscow, Russian Federation

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Introduction to session

Chiara Massera, Ivan Halasz

Structural Insights into the Temperature-induced Color Changes of [(CH₃)₂NH₂]₂NiCl₄

Tomce Runcevski

Southern Methodist University, Dallas, United States of America

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Smart Molecular Materials: Synthesis, Structure and Properties

Helena Shepherd

University of Kent, Canterbury, United Kingdom

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Ultra-Fast Rotors and Light Emitting Ligands in Metal-Organic Frameworks

Angiolina Comotti, Silvia Bracco, Jacopo Perego, Charl X. Bezuidenhout, Sergio Piva, Piero Sozzani

University of Milano Bicocca, Milano, Italy

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Shape-memory effects in molecular crystals

Ejaz Ahmed¹, Durga Prasad Karothu¹, Mark Warren², Pance Naumov¹

¹New York University, Abu Dhabi, United Arab Emirates; ²Diamond Light Source, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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Low-power photo-carving of dye-volatile cocrystals: The sublime cutting edge of light-responsive materials

Tristan Hermann Borchers, Filip Topic, Tomislav Friščić, Christopher John Barrett

McGill University, Montréal, Canada

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Crystal locomotion driven by photo-triggered phase transition

Yuki Hagiwara¹, Akifumi Takanabe¹, Toru Asahi^1,2, Hideko Koshima²

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

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Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Northwestern University, Evanston, United States of America

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Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates^1,2, Claire A. Murray³, Hanna L. B. Bostrom⁴, Emily M. Reynolds⁵, Andrew L. Goodwin²

¹Department of Chemistry, Cambridge, U. K, CB2 1EW; ²Inorganic Chemistry Laboratory , Oxford, U. K., OX1 3QR; ³Diamond Light Source, Didcot, Oxfordshire OX11 0DE, U. K; ⁴Nanochemistry Department, Max Planck Institute for Solid State Research, Stuttgart, Germany, 70569; ⁵ISIS Facility, Didcot, Oxfordshire, U. K., OX11 0QX

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Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO₄

Gwilherm Nénert

Malvern Panalytical, Almelo, Netherlands, The

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Crystal structure of a new polymorph of Sr₂TiO₄ with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

University of Geneva, Quai Ernest-Ansermet 24, 1205 Geneva, Switzerland

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Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

Kieran Jon Routledge¹, Philip A.E. Murgatroyd¹, John B. Claridge², Stanislav N. Savvin³, Jonathan Alaria¹

¹Department of Physics, University of Liverpool, United Kingdom; ²Department of Chemistry, University of Liverpool, United Kingdom; ³Institut Laue-Lengevin, France

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Phase transitions and magnetic structures in Epsilon-Fe₂O₃ nanoparticles

Arnau Romaguera¹, Zheng Ma¹, Javier Herrero-Martín², Catalin Popescu², Juan Angel Sans³, Martí Gich¹, Jose Luis Garcia-Muñoz¹

¹Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain; ²CELLS-ALBA synchrotron, Cerdanyola del Vallès, Spain; ³Instituto de Diseño para la Fabricación, Universitat Politècnica de València, Valencia, Spain

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Polytypism in layered AB₂ solids

Emma Helen Wolpert¹, Andrew L Goodwin²

¹Department of Chemistry, Imperial College London, London, United Kingdom; ²Inorganic Chemistry, University if Oxford, Oxford, United Kingdom

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Introduction to session

Shanti Deemyad, Ronald Miletich

Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX₃ van-der-Waals Compounds

Siddharth Saxena

University of Cambridge, United Kingdom (Gb), United Kingdom

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Materials synthesis and crystallography at extreme pressure-temperature conditions

Natalia Dubrovinskaia¹, Leonid Dubrovinsky²

¹Laboratory of Crystallography, Universität Bayreuth, Bayreuth, Germany; ²Bayerisches Geoinstitut, Universität Bayreuth, Bayreuth, Germany

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Salts of guanine and alkali metals: preparation and structural study at broad range of T, P

Anna Gaydamaka^1,2, Sergey Arkhipov^1,2, Boris Zakharov^1,2, Yurii Seryotkin^1,3, Elena Boldyreva^1,2

¹Novosibirsk State University, Novosibirsk, Russian Federation; ²Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation; ³V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation

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Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek¹, Demetrio Scelta^1,2, Martin Ende³, Ronald Miletich³, Roberto Bini^1,2,4, Mohamed Mezouar⁵, Gaston Garbarino⁵

¹LENS - European Laboratory for Non-Linear Spectroscopy, Sesto Fiorentino, Italy; ²ICCOM-CNR, National Research Council of Italy, Sesto Fiorentino, Italy; ³Institut für Mineralogie und Kristallographie, Universität Wien, Wien, Austria; ⁴Dipartimento di Chimica “Ugo Schiff” dell’Università degli Studi di Firenze, Sesto Fiorentino, Italy; ⁵European Synchrotron Radiation Facility, ESRF, Grenoble, France

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X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations

Angelika Dorothea Rosa¹, Agnes Dewaele², Gaston Garbarino¹, Irifune Tetsuo³, Olivier Mathon¹, Mohamed Ali Bouhifd⁴

¹ESRF, Grenoble, France; ²CEA, Arpajon Cedex, France; ³Geodynamics Research Center, Ehime University, Matsuyama, Japan; ⁴9. Laboratoire Magmas et Volcans, Université Clermont Auvergne, Clermont-Ferrand, France

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Introduction to session

J. Fred Mosselmans, Annalisa Martucci

Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions

Giuseppe Cruciani

University of Ferrara, Ferrara, Italy

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Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd²⁺-LEV/ERI

Georgia Cametti¹, Andreas C. Scheinost^2,3, Sergey V. Churakov^1,4

¹Bern Universität, Bern, Switzerland; ²The Rossendorf Beamline at the European Synchrotron Radiation Facility (ESRF), Avenue des Martyrs 71, 38043 Grenoble, France; ³Helmholtz Zentrum Dresden Rossendorf, Institute of Resource Ecology, Bautzner Landstrasse 400, 01328, Dresden, Germany; ⁴Paul Scherrer Institut, Forschungstrasse 111, 5232, Villingen PSI, Switzerland

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Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry.

Maura Mancinelli¹, Lara Gigli², Matteo Ardit¹, Jasper Rikkert Plaisier², Gianluca Bianchini¹, Gian Marco Salani¹, Annalisa Martucci¹

¹Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy.; ²Elettra-Sincrotrone Trieste S.C.p.A., Materials Characterisation By X-ray diffraction (MCX) Beamline, Strada Statale 14 - km 163,5 in AREA Science Park, Basovizza, Trieste, Italy.

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Revealing the lifelong bio-persistent crystal structure of an asbestos fibre

Carlotta Giacobbe¹, Dario Di Giuseppe^2,3, Alessandro Zoboli², Paola Bonasoni⁴, Anna Moliterni⁵, Jonathan Wright¹, Alessandro Gualtieri²

¹aEuropean Synchrotron Radiation Facility, 71, Avenue Des Martyrs, Grenoble, 38040, France; ²bDepartment of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Modena, 41121, Italy; ³cDepartment of Sciences and Methods for Engineering, University of Modena and Reggio Emilia, Via Amendola, 2, Reggio Emilia, 42122, Italy; ⁴Pathology Unit, Azienda Unità Sanitaria Locale - IRCCS, Reggio Emilia, Italy; ⁵Istituto di Cristallografia, CNR, Via Amendola, 122/o, Bari, 70126, Italy

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Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

Geoffrey Monet¹, Stéphan Rouzière¹, Delphine Vantelon², Pascale Launois¹, Erwan Paineau¹

¹Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; ²Synchrotron SOLEIL, Saint-Aubin, France

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Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals

Maria Elena Montero-Cabrera¹, Bernardo Pérez-Cázares², María Elena Fuentes-Montero², Luis Edmundo Fuentes-Cobas¹, Isaí Castillo-Sandoval¹, Iván Jalil Carreño-Márquez³, Hilda Esperanza Esparza-Ponce¹, Diane Eichert⁴, René Loredo-Portales⁵, Lorena Pardo⁶

¹Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico; ²Universidad Autónoma de Chihuahua, Chihuahua, Mexico; ³Universidad La Salle Chihuahua, Chihuahua, Mexico; ⁴Elettra Sincrotrone-Trieste, Basovizza, Italy; ⁵CONACYT-Universidad nacional Autónoma de México, Hermosillo, Mexico; ⁶Instituto de Ciencia de Materiales de Madrid, Madrid, Spain

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Introduction to session

Jonathan Paul Wright, Sinex Larsen

Macroscopic X-ray powder diffraction imaging for the study of oil paintings

Frederik Vanmeert^1,2, Steven de Meyer¹, Arthur Gestels¹, Steven Saverwyns², Koen Janssens¹

¹AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Antwerp, Belgium; ²Laboratory Department, Royal Institute for Cultural Heritage, Brussels, Belgium

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A multiscale, multimodal approach to studying static recrystallization in Mg-3Zn-0.1Ca

Sangwon Lee¹, Tracy Berman¹, Can Yildirim², Kate Shanks³, Carsten Detlefs², John Allison¹, Ashley Bucsek¹

¹University of Michigan, Ann Arbor, United States of America; ²European Synchrotron Radiation Facility, Grenoble, France; ³Cornell High Energy Synchrotron Source, Ithaca, United States of America

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Trindex - 3D Grain Orientation Mapping with Neutron Imaging

Patrick Kin Man Tung¹, Stavros Samothrakitis², Camilla Larsen², Nancy Elewa³, Ryoji Kiyanagi⁴, Takenao Shinohara⁴, Luise Theil Kuhn⁵, Robin Woracek⁶, Markus Strobl², Petr Sittner³, Soren Schmidt⁶

¹University of New South Wales, Australia; ²Paul-Scherrer Institute, Switzerland; ³Institute of Physics, Czech Republic; ⁴Japan Proton Accelerator Research Complex (J-PARC), Japan; ⁵Technical University of Denmark, Denmark; ⁶European Spallation Source ERIC, Sweden

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New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0

Alejandro Rodriguez-Navarro¹, Natalia Dadivanyan², Anil Kumar², Milen Gateshki²

¹Universidad de Granada, 18002 Granada, Spain; ²Malvern Panalytical B.V., 7602 EA Almelo, The Netherlands

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Visualizing the Dynamics of Subsurface Defects with Time-Resolved Dark-Field X-ray Microscopy

Leora Dresselhaus-Marais

Lawrence Livermore National Lab, Livermore, United States of America

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Diffraction imaging and tomography investigations on the hydration of gypsum plaster

Michela La Bella^1,2, Rogier Besselink², Alexander E. S. Van Driessche², Jonathan P. Wright¹, Carlotta Giacobbe¹, Alejandro Fernandez-Martinez²

¹European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; ²Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France

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Introduction to session

Jane Shelby Richardson, Nicholas Mark Pearce

"Enhanced peer review" - rebuilding early SARS-CoV-2 structures in ISOLDE

Tristan Ian Croll

University of Cambridge, Cambridge, United Kingdom

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Improving the quality of 3D structure data in the Protein Data Bank with coordinate versioning supported by OneDep

Jasmine Y. Young

RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey,Piscataway, United States of America

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Neutron crystallography for drug design targeting SARS-CoV-2 viral proteins

Andrey Kovalevsky, Daniel Kneller, Leighton Coates

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

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The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M^pro)

Ali Ebrahim^1,2, Blake T. Riley², Desigan Kumaran³, Babak Andi^4,5, Martin R. Fuchs⁴, Sean McSweeney^4,5, Daniel A. Keedy^2,6,7

¹Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, England; ²Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031; ³Biology Department, Brookhaven National Laboratory, Upton, NY 11973; ⁴National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973; ⁵National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States; ⁶Department of Chemistry and Biochemistry, City College of New York, New York, NY 10031; ⁷Ph.D. Programs in Biochemistry, Biology, and Chemistry, The Graduate Center – City University of New York, New York, NY 10016

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Validation of cryo-EM structures of SARS-CoV-2 and mapping genomic mutations

Agnel Praveen Joseph, Sony Malhotra, Martyn Winn

STFC, Scientific Computing Department, Harwell, Didcot, United Kingdom

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Introduction to session

Matteo Bosi, Adela Rodríguez-Romero

1D Nanowires of 2D Layered Materials: A New Frontier in Nanomaterials

Eli Sutter, Peter Sutter

University of Nebraska-Lincoln, Lincoln, United States of America

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Advances in organic 2D crystals

Xinliang Feng

Technische Universitaet Dresden, Dresden, Germany

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Crystal growth and characterisation of organic-inorganic lead-free 2D double perovskite for application in radiation sensin

Valeria Murgulov¹, Catherine Schweinle², Michael Daub^1,2, Harald Hillebrecht^1,2, Michael Fiederle¹

¹Freiburg Materials Research Center FMF, Albert-Ludwigs-Universität Freiburg, Germany; ²Institute of Inorganic and Analytical Chemistry, Faculty of Chemistry and Pharmacy, Albert-Ludwigs-Universität Freiburg, Germany

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Determination of stress, cracks and defects density in crystals after wafer-bonding processes: a novel HRXRD – X-ray micro CT conjoint analytical approach

Aurelio Borzì¹, Robert Zboray¹, Simone Dolabella^1,2, Alex Dommann¹, Antonia Neels^1,2

¹Center for X-ray Analytics, Empa, Ueberlandstrasse 129, Dubendorf, Switzerland; ²Department of Chemistry, University of Fribourg, Avenue de l'Europe 20, 1700 Fribourg, Switzerland

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Crystallography online by the Bilbao Crystallographic Server: new computer tools for the study of layer and multi-layer materials

Gemma de la Flor¹, Emre Tasci², Luis Elcoro³, Gotzon Madriaga³, Juan Manuel Perez-Mato³, Yuri E. Kitaev⁴, Robert Evarestov⁵, Mois I. Aroyo³

¹Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe, Germany; ²Department of Physics Engineering, Hacettepe University, Ankara, Turkey; ³Departamento de Física de la Materia Condensada, Universidad del País Vasco UPV/EHU, Leioa, Spain; ⁴Laboratory of Quantum-size Heterostructures, Ioffe Institute, Saint Petersburg, Russia; ⁵Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia

External Resource:

Introduction to session

Giuseppe Resnati, Petra Bombicz

Seleninic acids as chalcogen bond donors: a molecular insight of GPx activity

Andrea Pizzi¹, Tripathi Abhishek^2,3,4, Andrea Daolio¹, Zhifang Guo³, David Turner^3,4, Glen Deacon^3,4, Harkesh Singh^2,4, Giuseppe Resnati¹

¹Politecnico di Milano, Milano, Italy; ²Indian Institute of Technology; ³Monash University; ⁴IITB-Monash Research Academy

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Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios.

Christian Jelsch¹, Yvon Bibila Bisseyou², Benoît Guillot¹

¹CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; ²University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire

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The role of S-bond in tenoxicam keto–enolic tautomerization.

Sergey G. Arkhipov^1,2, Peter S. Sherin^1,3, Alexey S. Kiryutin^1,3, Vladimir A. Lazarenko⁴, Christian Tantardini⁵

¹Novosibirsk State University, Novosibirsk, Russian Federation; ²Boreskov Institute of Catalysis SB RAS; ³International Tomography Center; ⁴National Research Center “Kurchatov Institute”; ⁵Center for Energy Science and Technology, Skoltech Skolkovo Institute of Science and Technology

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Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in lab

Vishnu Vijayakumar-Syamala¹, Maxime Deutsch¹, Emmanuel Aubert¹, Massimo Nespolo¹, Cyril Palin¹, Emmanuel Wenger¹, Arun Dhaka², Marc Fourmigue², Enrique Espinosa¹

¹Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France; ²Institut des Sciences Chimiques de Rennes (ISCR), UMR CNRS 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France

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Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions

Mateja Pisačić, Marijana Đaković

Faculty of Science, University of Zagreb, Zagreb, Croatia

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Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

Jogirdas Vainauskas, Tristan H. Borchers, Filip Topić, Tomislav Friščić

McGill University, Montreal, Canada

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Poster session abstracts

Radomír Kužel

Hundreds of starting points for spliceosomal PPI modulators identified by crystallographic fragment screening with the F2X-Universal Library

Tatjana Barthel^1,3, Jan Wollenhaupt¹, Gustavo M. A. Lima², Markus C. Wahl³, Manfred S. Weiss¹

¹Helmholtz-Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany; ²MAX IV Laboratory, BioMAX, Fotongatan 2, 224 84 Lund, Sweden; ³Freie Universität Berlin, Institute of Chemistry and Biochemistry, Laboratory of Structural Biochemistry, Takustraße 6, 14195 Berlin, Germany

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HIF-Prolyl-Hydroxylase 2 Clinical Inhibitor Complex Structure and XChem Fragment-Based Screen Obtained with Succinate Co-Product Used as a Crystallisation Tool.

William D. Figg Jr¹, Michael A. McDonough¹, Yu Nakashima^1,3, Rasheduzzaman Chowdhury^1,2, Christopher J. Schofield¹

¹Department of Chemistry, University of Oxford, Oxford, United Kingdom; ²Cardiovascular Research Institute, University of California, San Fransciso, CA, United States; ³Institute of Natural Medicine, University of Toyama, Toyama, Japan

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Updates from FragMAX, a crystallographic fragment screening platform at MAX IV Laboratory

Tobias Krojer

MAX IV Laboratory, Lund University, PO Box 118, S-221 00 Lund, Sweden

External Resource:

Poster session abstracts

Radomír Kužel

How guest molecules affect on the self-assembly of carboxylated pillar[5]arene in its complexes

Helena Lidia Butkiewicz, Sandra Kosiorek, Volodymyr Sashuk, Oksana Danylyuk

Insitute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland

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Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C₆-aromatic contacts

Jelena Blagojevic Filipovic¹, Snezana Zaric²

¹Innovation Center of the Faculty of Chemistry, Belgrade, Serbia; ²Faculty of Chemistry, University of Belgrade, Serbia

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Polymorphism and structural characterization of a Silver(I) coordination polymer: an inorganic-polymer co-former in the preparation of curcumin containing co-crystals

Francesca Scarpelli¹, Massimo La Deda¹, Giuseppe Di Maio¹, Renata De Rose¹, Iolinda Aiello¹, Mario Amati², Alessandra Crispini¹

¹Università della Calabria, Arcavacata di Rende , Italy; ²Università della Basilicata, Potenza, Italy

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A bug in enantiomer separation: double salt formation – diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate

Sourav De¹, Laura Bereczki^1,2, Amit Zodge³, Márton Kőrösi³, Tamás Holczbauer^1,4, Edit Székely³, Petra Bombicz¹

¹Chemical Crystallography Research Laboratory, Research Centre for Natural Sciences, Hungary; ²Plasma Chemistry Research Group, Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungary; ³Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest, Hungary; ⁴Organocatalysis Research Group, Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary

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Structural study of Clopamide drug and copper (II) complexes under different crystallization conditions

G. Tamás Gál, Nóra V. May, Petra Bombicz

Centre for Structural Science, Research Centre for Natural Sciences, Budapest, Hungary

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Interaction between metallocene units

Goran A. Bogdanovic, Sladjana B. Novakovic

Vinca Institute of Nuclear Sciences, University of Belgrade, Belgrade, Serbia

Two sides of a molecular surface for analysis of non-covalent interactions

Anna V. Vologzhanina, Alexander A. Korlyukov

A.N. Nesmeyanov Institute of Organoelement Compounds, RAS, Moscow, Russian Federation

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Synthesis and supramolecular analysis of novel purine alkaloid cocrystals with trimesic and hemimellitic acids

Mateusz Gołdyn, Daria Larowska, Elżbieta Bartoszak-Adamska, Weronika Nowak

Department of Chemistry, Adam Mickiewicz University, 61-614 Poznań, Poland

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Tailoring Crystal Structures and Polymorphs of Halogen-Bonded Supramolecular Assemblies: Co-Crystals of Hexahalogenated Benzenes and 2,3,5,6-Tetramethylpyrazine

Rama K. El-khawaldeh, Shubha S. Gunaga, David L. Bryce

Department of Chemistry & Biomolecular Sciences, University of Ottawa, Ottawa, Canada

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Synthesis and single crystal structure determination of a new mixed-metal organic–inorganic hybrid of discrete transition metal halide complexes and α, ω-diammonioalkane assembled through non-covalent intermolecular interactions : [NH₃(CH₂)₆NH₃]₄[RhCl₆][FeCl₄]Cl₄

Mahsa Armaghan, Walter Frank

Heinrich Heine University of Duesseldorf, Düsseldorf, Germany

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Influence of steric hindrance on the hydrates formation. The case of 2,2,6,6-tetramethylpiperidine and 3,3,5,5-tetramethylmorpholine

Pawel Socha, Bernadeta Prus, Łukasz Dobrzycki, Roland Boese, Michal Ksawery Cyrański

University of Warsaw, Warsaw, Poland

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σ-hole interaction properties of divalent sulfur

Albert Singa Lundemba

University of Kinshasa, Kinshasa, Congo, Democratic Republic of the

Architecture of hydrogen-bonded anionic substructure vs cation type in thiazolium hypodiphosphates

Daria Barbara Budzikur, Katarzyna Anna Ślepokura

University of Wrocław, Wrocław, Poland

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The crystal structure of four solvates of a bisphenol derivative.

Mizuki Fujino¹, Saori Gontani¹, Takeshi Nakamura², Shinya Matsumoto¹

¹Yokohama National Univerity, Yokohama, Japan; ²Mitsubishi Chemical Corporation Osaka R&D Center, Osaka, Japan

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Controlling π-Stacking Interactions in a Series of Novel Heteroacene Derivatives

Lana Klara Hiscock, Maly Kenneth, Dawe Louise

Wilfrid Laurier University, Waterloo, Canada

External Resource:

The first supramolecular consideration on crystal of DFMO – promising antiviral and anticancer pan-drug

Joanna Bojarska

Technical University of Lodz, Poland, Lodz, Poland

Poster session abstracts

Radomír Kužel

EIGER2 CdTe detectors for hard X-ray research under extreme conditions

Tilman Donath, Max Burian, Stefan Brandstetter

DECTRIS Ltd., 5405 Baden-Daettwil, Switzerland

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Completeness of data in XRD experiments using Diamond Anvil Cell

Daniel Tchoń, Anna Makal

Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland

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Pressure dependence of crystal and molecular structure and NLO response of L-Arg homologue salts.

Piotr Rejnhardt¹, Jan K. Zaręba², Andrzej Katrusiak³, Marek Daszkiewicz¹

¹Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wrocław 2, P.O. Box 1410, Poland; ²Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland; ³Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, Poznań, 61-614, Poland

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Reinvestigation of site-disorder in dense ice by in-situ neutron diffraction techniques

Keishiro Yamashita¹, Kazuki Komatsu¹, Stefan Klotz², Oscar Fabelo³, Maria Teresa Fernández-Díaz³, Jun Abe⁴, Shinichi Machida⁴, Tetsuo Irifune⁶, Takanori Hattori⁵, Toru Shinmei⁶, Kazumasa Sugiyama⁷, Toru Kawamata⁷, Hiroyuki Kagi¹

¹Geochemical Research Center, Graduate School of Science, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo, 113-0033, Japan; ²IMPMC, UMR 7590, Sorbonne Université, Paris, France; ³Institut Laue-Langevin, Grenoble, France; ⁴Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, IQBRC Bldg, 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan; ⁵J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Ibaraki 319-1195, Japan; ⁶Geodynamics Research Center, Ehime University, Matsuyama 790-8577, Japan; ⁷Institute for Materials Research, Tohoku University, Sendai, Japan

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Uniaxial pressure in a High-resolution X-ray Diffraction environment

Vinícius E. S. Frehse^1,2, Gustavo A. Lombardi^1,2, José C. Corsaletti Filho¹, Cris Adriano², Ricardo D. dos Reis¹, Guilherme A. Calligaris¹

¹Brazilian Synchrotron Light Laboratory, Brazilian Center for Research in Energy and Materials, Campinas, SP, 13083-970, Brazil; ²Institute of Physics "Gleb Wataghin", University of Campinas – UNICAMP, 13083-859, Campinas, SP, Brazil

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In situ XRPD of the synthesis of corundum from boehmite during ball milling.

Tobias Rathmann¹, Hilke Petersen¹, Steffen Reichle¹, Martin Etter², Amol P. Amrute¹, Wolfgang Schmidt¹, Claudia Weidenthaler¹

¹Max-Planck-Institut für Kohlenforschung, Heterogeneous Catalysis, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany; ²Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg, Germany

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Polyamorphizationinduced superconductivity in Sb₂Se₃

Wenge Yang

Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai, China, People's Republic of

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New materials development utilizing mechanochemical synthesis

Phuong Quang Hoang Nguyen¹, Warren McKenzie¹, Dongzhou Zhang^1,2, Jingui Xu^1,2, Robert Rapp¹, John Phillip Bradley¹, Przemyslaw Dera¹

¹Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa, Honolulu, Hawaii 96822, USA; ²GeoSoiEnviro CARS, Argonne National Laboratory, University of Chicago, Argonne, Illinois 60439, USA

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Exploring the high pressure bcc alloy phase of topological Insulator PbBi₄Te₇: synchrotron x-ray diffraction measurement and DFT simulations

Brahmanad Chakraborty^1,2, Sumita Sura², Nandini Garg^1,2

¹Bhabha Atomic Research Centre India, Mumbai, India; ²Homi Bhabha national institute Mumbai India

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Researches on pressure induced phase transitions using multiple synchrotron X-ray techniques: From crystalline to non-crystalline samples

Luhong Wang¹, Arthur Haozhe Liu²

¹Harbin Institute of Technology, Harbin, China, People's Republic of; ²HPSTAR, Beijing, China, People's Republic of

Poster session abstracts

Radomír Kužel

Polymorphic tuning of a flexible organic crystal optical waveguide

Torvid Feiler^1,2, Biswajit Bhattacharya¹, Adam Michalchuk¹, Seon-Young Rhim², Vincent Schröder^2,3, Emil List-Kratochvil^2,3, Franziska Emmerling^1,2

¹Federal Institute for Materials Research and Testing (BAM); ²Humboldt-Universität zu Berlin; ³Helmholtz-Zentrum Berlin für Materialien und Energie

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Mechanical Flexibility in 1D Coordination Polymer Crystals

Biswajit Bhattacharya, Adam Michalchuk, Franziska Emmerling

Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin, Germany

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Mechanical-Bending-Induced Fluorescence Enhancement in Plastically Flexible Crystals of a GFP Chromophore Analogue

Saikat Mondal, C. Malla Reddy, Prasun K Mandal

IISER Kolkata, Mohanpur, India

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Metal-like Ductility and Malleability in Organic Plastic Crystals

Amit Mondal, Biswajit Bhattacharya, Susobhan Das, Surojit Bhunia, Rituparno Chowdhury, Somnath Dey, C. Malla Reddy

IISER Kolkata, Mohanpur, India

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Poster session abstracts

Radomír Kužel

The organization of stable pre-crystallization phase from oligomers in lysozyme solution with different precipitates and the thin films formation at the air-liquid/air-substrate interfaces from the crystallization solutions

Margarita Marchenkova¹, Kseniia Ilina¹, Anastasiia Boikova¹, Petr Konarev¹, Alexey Seregin², Yulia Dyakova², Yury Pisarevskiy¹, Mikhail Kovalchuk²

¹Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; ²National Research Centre “Kurchatov Institute”

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The formation of pre-crystallization oligomers in protein solutions during crystal growth

Kseniia Ilina¹, Anastasiia Boikova¹, Margarita Marchenkova¹, Yury Pisarevskiy¹, Yuliia Dyakova², Mikhail Kovalchuk²

¹Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; ²National Research Centre “Kurchatov Institute”

Study of the behaviour of lysozyme oligomers in solutions by the molecular dynamics method at different temperatures

Iuliia Vladimirovna Kordonskaia^1,2, Vladimir Igorevich Timofeev^1,2, Yulia Alekseevna Dyakova^1,2, Margarita Aleksandrovna Marchenkova^1,2, Yura Vladimirovich Pisarevskiy^1,2, Mikhail Valentinovich Kovalchuk^1,2

¹National Research Center "Kurchatov Institute", Moscow, Russian Federation; ²Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences

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Evolution of heterogeneity and gelation of poly(N‑isopropylacrylamide) aqueous solution at a temperature below cloud point

Atsuomi Shundo¹, Takuro Kogo², Chi Wang³, Keiji Tanaka^1,2

¹Department of Automotive Science, Kyushu University, Fukuoka, Japan; ²Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; ³Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

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Study on the intercalation of fullerene derivate into ordered phases liquid crystalline polymer

Chen-An Wang^1,2, Jrjeng Ruan², U-Ser Jeng^1,3

¹National Synchrotron Radiation Research Center (NSRRC), Hsinchu City, Taiwan; ²Department of Materials Science and Engineering, National Cheng Kung University, Tainan City, Taiwan; ³Department of Chemical Engineering, National Tsing Hua University, Hsinchu City , Taiwan

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Poster session abstracts

Radomír Kužel

Substitutional doping of trirutiline transition metal antimonates, MSb₂O₆

Sneh Patel^1,2, Hyung-Been Kang¹, Helen Maynard-Casely³, Tilo Söhnel^1,2

¹School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; ²Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand; ³Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia

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Tuning Expansion and Phase Transition Behavior in the Scandium Tungstate Family

Cora Lind-Kovacs, La'Nese Lovings, Dominik Dietzel

The University of Toledo, Toledo, United States of America

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Phase transition in CePt₂Al₂

Petr Doležal¹, Elen Duverger-Nédellec², Zuzana Mičková¹, Petr Proschek¹, Ksenia Illková³, Stanislav Daniš¹, Kristína Bartha⁴, Pavel Javorský¹

¹Charles University, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Prague, Czech Republic; ²CNRS, University Bordeaux, ICMCB, Pessac, France; ³Czech Academy of Sciences, Institute of Plasma Physics, Prague, Czech Republic; ⁴Charles University, Faculty of Mathematics and Physics, Department of Physics of Materials, Prague, Czech Republic

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Short-range charge density wave order in La_1.88Sr_0.12CuO₄ under uniaxial pressure

Ruggero Frison¹, Julia Kuespert¹, Qisi Wang¹, Niels Christensen², Jaewon Choi³, Oleh Ivashko⁴, Martin von Zimmermann⁴, Tohru Kurosawa⁵, Naoki Momono⁶, Migaku Oda⁵, Johan Chang¹

¹Physik Institut, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland; ²Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark; ³Diamond Light Source, Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE,United Kingdom; ⁴Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany; ⁵Department of Physics, Hokkaido University – Sapporo 060-0810, Japan; ⁶Department of Applied Sciences, Muroran Institute of Technology, Muroran 050-8585, Japan

Atomic mechanisms for the formation of charge-density waves in 3-dimensional electronic crystals

Sander van Smaalen¹, Sitaram Ramakrishnan¹, Srinivasan Ramakrishnan²

¹Laboratory of Crystallography, University of Bayreuth, Bayreuth, Germany; ²Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Mumbai, India

Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD

Larissa Galao^1,2, Ducinei Garcia³, Flavia Regina Estrada¹

¹Brazilian Synchrotron Light Laboratory, Campinas, Brazil; ²“Gleb Wataghin” Institute of Physics, State University of Campinas, Brazil; ³Physics Department, Federal University of São Carlos, São Carlos, Brazil.

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Temperature and time-resolved XANES studies of novel valence tautomeric cobalt complex

Svetlana Olegovna Shapovalova¹, Alexander Alexandrovich Guda¹, Mikhail Pavlovich Bubnov², Vladimir Kuzmich Cherkasov², Yuriy Vladimirovich Rusalev¹, Victor Vasilevich Shapovalov¹, Alexander Vladimirovich Soldatov¹

¹The Smart Materials Research Institute, Southern Federal Universuty, Rostov-on-Don, Russian Federation; ²G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, Russian Federation

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Structural peculiarities of bismuth-containing RFe₃(BO₃)₄ (R = Ho, Y, Sm, Nd)

Ekaterina S. Smirnova¹, Olga A. Alekseeva¹, Alexander P. Dudka¹, Igor A. Verin¹, Vladimir V. Artemov¹, Dmitry N. Khmelenin¹, Irina A. Gudim², Kirill V. Frolov¹, Igor S. Lyubutin¹

¹FSRC «Crystallography and Photonics» RAS, Leninskiy Prospekt 59, Moscow, 119333 Russia; ²Kirensky Institute of Physics of the Siberian Branch of the RAS, Akademgorodok 50, Krasnoyarsk, 660036 Russia

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Modeling of lattice thermal expansion close to phase transitions: a DEA model extension.

Thorsten M. Gesing, Lars Robben, M. Mangir Murshed

University of Bremen, Institute of Inorganic Chemistry and Crystallography, Leobener Strasse 7, D-28359 Bremen, Germany

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa¹, Toshio Kikuta², Masaaki Ichiki³, Sota Sato⁴, Kazuhiko Ishikawa⁵, Toru Asahi^6,7

¹School of Advance Science and Engineering, Waseda University, Tokyo, Japan; ²Faculty of Engineering, University of Toyama, Toyama, Japan; ³Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; ⁴Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; ⁵Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; ⁶Faculty of Science and Engineering, Waseda University, Tokyo, Japan; ⁷Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan

Crystallography of silicon element: stable and metastable crystalline forms

Alexandre Courac (Kurakevych)

IMPMC - Sorbonne University, Paris, France

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Crystal Structure of Protic Ionic Liquids and their hydrates

Michael P. Hassett¹, Helen Brand², Jack Binns¹, Andrew V. Martin¹, Tamar L. Greaves¹

¹School of Science, RMIT University, Melbourne, Victoria 3000, Australia; ²Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Victoria, 3168, Australia

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Negative linear, in-plane zero and phase-transition-induced negative volume expansion in cranswickite-type MgSO₄·4D₂O

Johannes M. Meusburger^1,2,3, Karen A. Hudson-Edwards¹, Chiu C. Tang², Eamonn Connolly², Rich A. Crane¹, A. Dominic Fortes³

¹Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK; ²Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK; ³ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0QX, UK

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Two stages in one step spin crossover in [Fe(bbtr)₃](CF₃SO₃)₂

Maria Książek¹, Marek Weselski², Joachim Kusz¹, Robert Bronisz²

¹Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; ²Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland

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Nitrile orientation versus crystal lattice as a tool for tuning the spin crossover properties in the one-dimensional coordination polymers [Fe(ebtz)₂(RCN)₂](BF₄)₂ (RCN = nitrile)

Joachim Kusz¹, Maria Książek¹, Marcin Kaźmierczak², Aleksandra Tołoczko², Marek Weselski², Robert Bronisz²

¹Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; ²Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland

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Operando PXRD and PDF Investigations of Disordering in NaCrO₂-CrO₂

Christian L. Jakobsen, Bettina P. Andersen, Dorthe B. Ravnsbæk

University of Southern Denmark, Odense C, Denmark

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Electrochemically driven phase transitions in crystallographically challenged electrode materials for rechargeable batteries

Martin Aaskov Karlsen, Dorthe Bomholdt Ravnsbæk

University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark

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Crystal Structures and Phase Transitions of the Methylammonium Tin Halide Perovskites

Yui Fujihisa¹, Miwako Takahashi¹, Masato Hagiwara², Shuki Torii³, Takashi Kamiyama³, Takashi Ohhara⁴, Yukio Noda⁵

¹Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, 305-8573, Japan; ²Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan; ³Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Ibaraki, 319-0016, Japan; ⁴J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan; ⁵Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan

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Synthesis, crystal structure and catalytic activity of a new organic-inorganic hybrid cobalt phosphite

Mohamed AKOUIBAA¹, Najlaa HAMDI², Rachid OUARSAL³, Souâd RAKIB⁴, Brahim EL BALI⁵, Mohammed LACHKAR⁶

¹Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; ²Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; ³Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; ⁴Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; ⁵Independent scientist, Oujda, Morocco; ORCID: 0000-0001-6926-6286.; ⁶Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,

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Crystallographic studies of the spin state transition of three Fe(II) metallogrids: thermal vs ultra-fast photoswitching

Jose de Jesus Velazquez Garcia¹, Krishnayan Basuroy¹, Darina Storozhuk¹, Joanne Wong², Serhiy Demeshko², Franc Meyer², Robert Henning³, Simone Techert^1,4

¹Photon Science - Structural Dynamics in Chemical Systems, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; ²Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Göttingen, 37077, Germany; ³Center for Advanced Radiation Sources, The University of Chicago, Argonne National Laboratory, Lemont, Illinois, 90439, USA; ⁴Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany

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Phase Transformations in Ti-Nb-Zr-Ta-O Beta Titanium Alloys with High Oxygen and Reduced Nb and Ta Content

Dalibor Preisler¹, Josef Stráský¹, Petr Harcuba¹, Tereza Košutová¹, Milan Dopita¹, Michaela Janovská², Michal Hájek¹, Miloš Janeček¹

¹Charles University, Faculty of Matehematics and Physics, Prague 2, Czech Republic; ²Institute of Thermomechanics, Academy of Sciences, Prague 8, Czech Republic

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Crystallization and nucleation study of transition metal struvite and related compounds

Stephanos Karafiludis, Tomasz M. Stawski, Franziska Emmerling

BAM Berlin (Bundesanstalt für Materialforschung und -prüfung), Berlin, Germany

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α phase lamellae orientation relationship in metastable β titanium alloys

Petr Harcuba¹, Jana Šmilauerová¹, Václav Holý²

¹Department of Physics of Materials, Charles University, Praha 2, Czech Republic; ²Department of Condensed Matter Physics, Charles University, Praha 2, Czech Republic

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Poster session abstracts

Radomír Kužel

Advances in the Parameter Space Concept for Crystal Structure Determination – a maximum resolution study

Matthias Zschornak^1,2, Christian Wagner^1,2, Melanie Nentwich³, Dirk C. Meyer¹, Karl Fischer⁴

¹TU Bergakademie Freiberg, Institut für Experimentelle Physik, Leipziger Str. 23, D-09599 Freiberg, Germany; ²TU Chemnitz, Institut für Physik, Reichenhainer Str. 70, D-09126 Chemnitz, Germany; ³DESY Photon Science, Notkestr. 85, D-22607 Hamburg, Germany; ⁴Universität des Saarlandes, Experimentalphysik, Campus A5 1, D-66041 Saarbrücken, Germany

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High-pressure CO₂ for lipid-mediated cocrystallization of theophylline and nicotinamide

Yuna Tatsumi, Yingquan Hao, Yusuke Shimoyama

Tokyo Institute of Technology, Tokyo, Japan

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GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data

Manuel P. Kainz², Lukas Legenstein², Valentin Holzer², Sebastian Hofer², Martin Kaltenegger², Roland Resel², Josef Simbrunner¹

¹Graz Medical University, Graz, Austria; ²Graz Technical University, Graz, Austria

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Towards real-time analysis of liquid jet alignment in SFX

Jaydeep Patel¹, Adam Round², Andrew Peele³, Adrian Mancuso², Brian Abbey¹

¹La Trobe University; ²European XFEL; ³Australian Synchrotron (ANSTO)

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An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films

Josef Simbrunner¹, Benedikt Schrode², Jari Domke³, Torsten Fritz³, Roman Forker³, Roland Resel²

¹Graz Medical University, Graz, Austria; ²Graz Technical University, Graz, Austria; ³Friedrich Schiller University Jena, Jena, Germany

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Development of microspectrophotometer for the macromolecular crystallography beamline at the Photon Factory, Japan

Masahide Hikita¹, Yusuke Yamada¹, Naohiro Matsugaki¹, Masahiko Hiraki², Toshiya Senda¹

¹Structural Biology Research Center, High Energy Accelerator Research Organization; ²Mechanical Engineering Center, High Energy Accelerator Research Organization

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Growth of protein crystals in high-strength hydrogels with the dialysis membrane

Taichi Naruse¹, Kenta Hamada¹, Hiroaki Adachi², Tsugio Nagasawa³, Noriaki Kunimune³, Michio Murata⁴, Yusuke Mori⁵, Shigeru Sugiyama¹

¹Faculty of Science & Technology, Kochi University, Kochi, Japan; ²SOSHO Inc., Osaka, Japan; ³Kunimune Corp., Osaka; ⁴Graduate School of Science, Osaka University, Osaka, Japan; ⁵Graduate School of Engineering, Osaka University, Osaka, Japan

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Development of Reciprocal Space Mapping Software for Single Crystal Diffraction

Yoshihisa Ishikawa¹, Ryoji Kiyanagi², Takashi Ohhara², Akiko Nakao¹, Koji Munakata¹, Kentaro Moriyama¹, Yukio Noda³

¹Comprehensive Research Organization for Science and Society, Tokai, Ibaraki, Japan; ²J-PARC center, Japan Atomic Energy Agency, Ibaraki, Japan; ³IMRAM Tohoku University, Sendai, Miyagi, Japan.

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Identifying problems in your single crystal diffraction data

Richard I. Cooper, David J. Watkin

University of Oxford, Oxford, United Kingdom

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Application of result of atoms and centrosymmetric cubic space groups for sharpening of Patterson function

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

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An attempt to find the use of atomic scattering factors and centrosymmetric cubic space groups; two choices of random phases in direct methods

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

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Poster session abstracts

Radomír Kužel

Complex atomic fine structure in the phase domain: exciting opportunities and challenges

Chanh Quoc Tran¹, Christopher Thomas Chantler², Tony Kirk¹, Paul di Pasquale¹, Minh Hong Dao¹, Julian Ceddia¹, Zwi Barnea², Martin de Jonge³, Cameron Kewish³, David Paterson³

¹Department of Chemistry and Physics, La Trobe University, Bundoora, Victoria, Australia; ²School of Physics, University of Melbourne, Parkville, Victoria, Australia; ³XFM beamline, Australian Synchrotron, ANSTO, Clayton, Victoria, Australia

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Dispersion Refinements in the Range of Absorption Edges

Florian Meurer¹, Florian Kleemiss¹, Oleg V. Dolomanov², Vedran Vukovic³, Horst Puschmann², Norbert Peyerimhoff⁴, Christoph Hennig⁵, Michael Bodensteiner¹

¹Universität Regensburg, Fakultät für Chemie und Pharmazie, Universitätsstr. 31, 93053 Regensburg, Germany; ²OlexSys Ltd, Chemistry Department, Durham University, DH1 3LE, UK; ³Université de Lorraine, CNRS, CRM2, 54000 Nancy, France; ⁴Department of Mathematical Sciences, Durham University, DH1 3LE, UK; ⁵Rossendorf Beamline (BM20-CRG), European Synchrotron Radiation Facility, 71, Avenue des Martyrs, 38043 Grenoble, France

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Solving Self-Absorption in Fluorescence

Ryan McEvey Trevorah, Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

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X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd: Formation and growth of Pd nanoparticles

Elizaveta Kozyr, Aram Bugaev, Alina Skorynina, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

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High accuracy determination of photoelectric crosssections, X-ray Absorption Fine Structure and nanostructure analysis of zinc selenide using the X-rayExtended Range Technique

Daniel Sier¹, Geoffrey P Cousland¹, Ryan M Trevorah¹, Ruwini S K Ekanayake¹, Chanh Q Tran², James R Hester³, Christopher T Chantler¹

¹University of Melbourne, Melbourne , Australia; ²La Trobe University; ³Australian Nuclear Science and Technology Organisation

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Facile synthesis of nano-structure LiCoPO₄@UiO-66 particles and its in-situ XAS, structural properties and electrochemical characterization for lithium batteries

Abdelaziz Aboraia, V. Shapovalov, A. Guda, V. Butova, A.V. Soldatov

Southern federal university, Rostov on-Don, Russian Federation

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Mapping the thermo-induced valence tautomerism in Cobalt dioxolane single crystals

Ludmila Leroy¹, Lucas Pimenta¹, Leonardo Calazans¹, Marcos Ribeiro², Frederico Lima³, Simone Alexandre¹, David Shultz⁴, Majed Chergui⁵, Carlos Pinheiro¹

¹Physics department, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG - Brazil; ²Chemistry department, Universidade Federal do Espírito Santo, Espírito Santo, ES - Brazil; ³European XFEL, Holzkoppel 4, 22869 Schenefeld, Germany; ⁴Department of Chemistry, North Carolina State University, Raleigh, NC 27695‐8204, USA; ⁵Laboratoire de Spectroscopie Ultrarapide, ISIC-FSB-BSP, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

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The Expanding Amyloid Family: Structure, Stability, Function, and Pathogenesis

David Eisenberg

UCLA, Los Angeles, United States of America

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