XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 4th June 2024, 12:39:27am CEST
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Session Overview |
Date: Sunday, 15/Aug/2021 | |
9:00am - 9:50am | KN-1: Quantum Crystallography: Past, Present, and Future Location: Terrace 2A Session Chair: Krzysztof Wozniak Dylan Jayatilaka |
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9:00am - 9:50am | KN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems Location: Terrace 2B Session Chair: Marcin Nowotny Holger Stark |
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9:00am - 9:50am | KN-3: High Pressure Crystallography Unlimited Location: Club A Session Chair: Arthur Haozhe Liu Leonid Dubrovinsky |
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9:50am - 10:20am | Morning break 1: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
10:20am - 12:45pm | MS-1: Structural bioinformatics Location: Club B Session Chair: Janusz Marek Bujnicki Session Chair: Jiri Cerny Invited: Zhichao Miao (UK) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
RNA-Puzzles - the evaluation and automation of RNA 3D structure prediction 1Translational Research Institute of Brain and Brain-Like Intelligence and Department of Anesthesiology, Shanghai Fourth People's Hospital Affiliated to Tongji University School of Medicine, Shanghai 200081, China; 2Newcastle Fibrosis Research Group, Institute of Cellular Medicine, Faculty of Medical Sciences, Newcastle University, Newcastle upon Tyne, UK; 3European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridge CB10 1SD, UK 10:55am - 11:25am
A nucleic acid structural alphabet and conformational analyses at dnatco.datmos.org Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic 11:25am - 11:45am
Applications of residue contact predictions in structural biology. 1University of Liverpool, Liverpool, United Kingdom; 2Life Science, Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, United Kingdom; 3STFC, Rutherford Appleton Laboratory, Harwell Oxford, United Kingdom 11:45am - 12:05pm
Pepsi-SAXS/SANS - small-angle scattering-guided tools for integrative structural bioinformatics 1CNRS, Grenoble, France; 2ILL, Grenoble, France 12:05pm - 12:25pm
Refactoring the B-factor: intuitively extracting structural dynamics from macromolecular disorder 1Free University of Amsterdam, Amsterdam, The Netherlands; 2Utrecht University, Utrecht, The Netherlands 12:25pm - 12:45pm
Computational modeling of RNA 3D structures and RNA-protein complexes, with the use of experimental data International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland |
10:20am - 12:45pm | MS-2: Validation of cryoEM structures and maps Location: Club A Session Chair: Jose-Maria Carazo Session Chair: Elena Orlova Invited: Florence Tama (Japan), Pavel Afonine (USA), G. Kleywegt (Germany) |
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10:20am - 10:50am
Protein hydrogen bond parameters as a new validation tool 1Lawrence Berkeley National Laboratory, Berkeley, United States of America; 2International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China; 3Bioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545, USA; 4New Mexico Consortium, Los Alamos, NM 87544, USA; 5Department of Bioengineering, University of California Berkeley, Berkeley, CA 94720, USA 10:50am - 11:20am
Integrative modeling to characterize structure and dynamics of biomolecules Nagoya University & RIKEN, Nagoya, Japan 11:20am - 11:50am
Community recommendations on validating cryo-EM models and data EMBL EBI, Cambridge, United Kingdom 11:50am - 12:05pm
Cryo-EM Validation Metrics in EMDA MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge, Biomedical Campus, Cambridge, CB2 0QH, UK 12:05pm - 12:20pm
FSC-Q: A method for quality analysis of cryoEM-derived models CNB-CSIC, Madrid, Spain 12:20pm - 12:35pm
Outcomes from EMDataResource model challenges 1Rutgers University, NJ, USA; 2University of California Davis, CA, USA; 3Stanford University/SLAC, Stanford, CA, USA 12:35pm - 12:50pm
Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores 1Stanford University; 2Stanford University, SLAC National Accelerator Laboratory; 3Stanford University, SLAC National Accelerator Laboratory |
10:20am - 12:45pm | MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Location: 223-4 Session Chair: Yue-Biao Zhang Session Chair: Sergei Alexandrovich Sapchenko |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates 1MFF, Charles University, Prague, Czech Republic; 2DQMP, University of Geneva, Geneva, Switzerland; 3ICMN, Université catholique de Louvain, Louvain-la-Neuve, Belgium; 4Ruđer Bošković Institute, Zagreb, Croatia 11:25am - 11:45am
Structural features of the formation of Hydrogen bonded Organic Frameworks 1Centre for Structural Science, Research Centre for Natural Sciences; 2Centre for Structural Science and Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences; 3Institute of Organic Chemistry, Research Centre for Natural Sciences; 4Centre for Structural Science and Institute of Organic Chemistry, Research Centre for Natural Sciences, Budapest, Hungary 11:45am - 12:05pm
Preferences of Chirality and Polarity in Triglycine sulfate Crystals 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 12:05pm - 12:25pm
Solid-state isolation of reactive complexes in a metal-organic framework matrix Department of Chemistry, The University of Adelaide, Adelaide, Australia 12:25pm - 12:45pm
Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns 1IMRAM, Tohoku University, Sendai, Japan.; 2FRIS, Tohoku University, Sendai, Japan. |
10:20am - 12:45pm | MS-4: Quantum crystallography challenges and newest accomplishments Location: Club C Session Chair: PIERO MACCHI Session Chair: Dietmar Stalke Invited: Alessandro Genoni (France), Nicolas Claiser (France) |
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10:20am - 10:25am
Introduction to session 10:55am - 11:25am
Spin resolved charge density and wave function refinements: the Mollynx/MoPro software 1Université de Lorraine and CNRS, CRM2, BP 70239, 54506 Vandœuvre-lès-Nancy, France; 2Laboratoire Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France; 3URMACETS, Département de Physique, Université de Dschang, BP 67 Dschang, Cameroun.; 4Institut für Materialchemie, TU Wien, Getreidemarkt 91060 Wien, Austria 11:25am - 11:45am
N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures. 1CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France; 2Structures, Properties and Modeling of Solids, CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France 12:05pm - 12:25pm
Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds. 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland.; 2University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland. |
10:20am - 12:45pm | MS-5a: Crystal structure prediction Location: Terrace 2A Session Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
T-USPEX - novel method for crystal structure prediction at finite temperatures 1Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia; 2Moscow Institute of Physics and Technology, Dolgoprudny, Russia; 3Skolkovo Institute of Science and Technology, Moscow, Russia; 4Northwestern Polytechnical University, Xi'an, China 11:25am - 11:45am
Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening 1Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland; 2Engineering Department, University of Cambridge, Cambridge CB2 1PZ, U.K; 3Department of Chemistry, McGill University, Montreal H3A 0B8, Canada; 4School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K. 12:05pm - 12:25pm
Computational design and prediction of solid-state properties of metal-organic frameworks 1University of Warsaw, Warsaw, Poland; 2Department of Engineering, University of Cambridge; 3Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis; 4Department of chemistry, McGill University; 55School of Metallurgy and Materials, University of Birmingham; 6School of Molecular Sciences and Center for Materials of the Universe, Arizona State University 12:25pm - 12:45pm
Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures 1Skolkovo Institute of Science and Technology, Moscow, Russian Federation; 2Dukhov Research Institute of Automatics (VNIIA); 3Moscow Institute of Physics and Technology; 4Northwestern Polytechnical University |
10:20am - 12:45pm | MS-6: Application of electron crystallography to functional materials Location: Terrace 2B Session Chair: Holger Klein Session Chair: Karla Balzuweit Invited: Mauro Gemmi (Italy), Maria Roslova (Germany) |
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10:20am - 10:25am
Introduction to session 10:55am - 11:25am
Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 2Department of Physics, Technische Universität Dresden, Germany; 3Institute for Solid State and Materials Research (IFW) Dresden, Germany; 4Institute of Physics, University of Amsterdam, The Netherlands 11:25am - 11:50am
3D-ΔPDF from electron diffraction data 1Inorganic Chemistry, University of Oxford, United Kingdom; 2Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; 3Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; 4Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany |
10:20am - 12:45pm | MS-7: High troughput vs. careful planning: How to get the best data? Location: Club H Session Chair: John Richard Helliwell Session Chair: Selina Lea Sophie Storm Invited: Danny Axford (UK), Aina Cohen (USA) |
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10:20am - 10:25am
Introduction to session Finding the optimal resolution cutoff with PAIREF 1Czech Technical University in Prague, Czech Republic, Faculty of Nuclear Sciences and Physical Engineering; 2Institute of Biotechnology of the Czech Academy of Sciences, Biocev; 3University of Konstanz; 4University of Chemical and Technology Prague, Department of Biochemistry and Microbiology |
10:20am - 12:45pm | MS-8: Social media and new frontiers for spreading crystallographic Location: Club D Session Chair: Andrea Ienco Session Chair: Helen Maynard-Casely Invited: Delphine Chenevier (France), Rhiannon Morris (Australia) |
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10:20am - 10:25am
Introduction to session 11:45am - 12:05pm
Memes: a new avenue for spreading crystallographic knowledge for the next generation 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 12:05pm - 12:25pm
The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers 1School of Chemistry, The University of Birmingham, Edgbaston, B15 2TT, UK; 2School of Education, The University of Birmingham, Edgbaston, B15 2TT, UK; 3School of Metallurgy and Materials, The University of Birmingham, Edgbaston, B15 2TT, UK |
10:20am - 12:45pm | SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Location: 221-2 Session Chair: Marc de Boissieu Session Chair: Yasushi Ishii |
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10:20am - 10:25am
Introduction to session |
12:45pm - 2:45pm | ECA-0: ECA EC meeting Session Chair: Udo Heinemann Session Chair: Arie van der Lee ECA EC meeting |
12:45pm - 2:45pm | Lunch 1: Exhibition, posters, lunches Location: Exhibition and poster area |
1:30pm - 2:30pm | CS-1: Commercial session: Bruker / Incoatec Location: Terrace 2A Session Chair: Martin Adam Session Chair: Joerg Wiesmann 60 min company presentation |
2:45pm - 3:45pm | MS-5b: Crystal structure prediction Location: 223-4 Session Chair: Qiang Zhu Session Chair: Rajeev Ahuja |
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3:05pm - 3:25pm
Prediction of the atomic structure of two-dimensional materials on substrates 11 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; 3Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation 3:25pm - 3:45pm
Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics 1SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; 2Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia |
2:45pm - 5:10pm | MS-09: Structure guided drug design and antibiotic resistance targets Location: Club A Session Chair: Begoña Heras Session Chair: Anton V. Zavialov Invited: Vibha Gupta (India), Jade Forwood (Australia) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Understanding viral host interactions that modulate nuclear transport and innate immunity 1School of Biomedical Sciences, Charles Sturt University, Wagga Wagga, NSW, Australia; 2Center for Microbial Pathogenesis, Institute for Biomedical Sciences, Georgia State University, Atlanta, USA; 3Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, Australia; 4Australian Synchrotron, Australian Nuclear Science and Technology Organisation, 800 Blackburn Road, Clayton, VIC, Australia 3:50pm - 4:10pm
The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life. 1The University of Melbourne, Parkville, Australia; 2University of Gothenburg, Gothenburg, Sweden.; 3Australian National University, Canberra, Australia; 4Kyoto University, Kyoto, Japan 4:10pm - 4:30pm
Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors. 1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; 2Institute of Health and Biomedical Innovation, School of Biomedical Sciences, Queensland University of Technology, Herston, Queensland, Australia; 3Australian Infectious Diseases Research Centre, School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; 4Macromolecular Crystallography, Australian Synchrotron, Clayton, Victoria, Australia 4:30pm - 4:50pm
Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides 1The University of Queensland, Institute for Molecular Bioscience, St. Lucia, Queensland, 4072, Australia; 2The University of Queensland, School of Biomedical Sciences, St Lucia, Queensland, 4072, Australia; 3Department of Biological Sciences, Center for Structural Biology, Vanderbilt University, Nashville, TN 37232, USA; 4Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; 5Department of Chemistry, Graduate School of Science, the University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-0033, Japan; 6Sydney Analytical, the University of Sydney, Camperdown, New South Wales 2050, Australia 4:50pm - 5:10pm
Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design 1Stanford Synchrotron Radiation Lightsource, Stanford University, Menlo Park, California, USA; 2Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, USA |
2:45pm - 5:10pm | MS-10: Structural biology of eukaryotic immune systems Location: Club B Session Chair: Bostjan Kobe Session Chair: Savvas Savvides Invited: Tsan Sam Xiao (USA), Raul Olivier Martin (USA), Wen Song (Germany) |
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2:45pm - 2:50pm
Introduction to session 3:20pm - 3:50pm
Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ 1Biophysics Graduate Group, University of California, Berkeley, CA 94720, USA; 2Center for Plant Biology, School of Life Sciences, Tsinghua University, Beijing 100084, China.; 3Department of Plant and Microbial Biology, University of California, Berkeley, CA 94720 USA; 4Innovative Genomics Institute, University of California, Berkeley, CA 94720 USA.; 5Department of Molecular and Cellular Biology, University of California, Berkeley, CA 94720, USA; 6Howard Hughes Medical Institute, University of California, Berkeley, CA 94720, USA.; 7Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720, USA. 4:20pm - 4:40pm
The structure of the marsupial γμ T cell receptor defines a third T cell lineage in vertebrates 1Center for Evolutionary & Theoretical Immunology, Department of Biology, University of New Mexico, Albuquerque, NM, USA; 2Infection and Immunity Program and Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia; 3Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Monash University, Clayton, Victoria, 3800, Australia; 4Human Immunology Section, Vaccine Research Center, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD, USA; 5Institute of Infection and Immunity, Cardiff University School of Medicine, Heath Park, Cardiff, CF14 4XN, UK 4:40pm - 5:00pm
Bacterial lipopolysaccharide recognition by surfactant protein D 1School of Life Sciences, Keele University, Keele, United Kingdom; 2Current address: School of Biochemistry, University of Bristol, Bristol, United Kingdom; 3Current address: Bernhard Nocht Institute for Tropical Medicine, Department of Virology, Hamburg, Germany; 4Mammalian Genetics Unit, MRC Harwell Institute, Harwell Science and Innovation Campus, United Kingdom; 5School of Chemistry, University College Dublin, Dublin, Ireland; 6EGA Institute for Women's Health, Faculty of Population Health Sciences, University College London, London, United Kingdom 5:00pm - 5:20pm
Molecular basis underpinning metabolite-mediated T-cell immunity 1Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Australia; 2Institute for Molecular Bioscience, The University of Queensland, Australia; 3Department of Microbiology and Immunology, Peter Doherty Institute for Infection and Immunity, University of Melbourne, Australia |
2:45pm - 5:10pm | MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Location: Club D Session Chair: Martin U. Schmidt Session Chair: Fabia Gozzo Invited: Kenneth Harris (UK), Jim Kaduk (USA) |
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2:45pm - 2:50pm
Introduction to session 3:50pm - 4:10pm
Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy 1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland 4:30pm - 4:50pm
Structure determination of racemic trichlormethiazide from powder diffraction data 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; 3Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany |
2:45pm - 5:10pm | MS-12: Quantum crystallographic studies on intra/inter-molecular interactions Location: Club H Session Chair: Anna Maria Makal Session Chair: Chérif F. Matta Invited: Jacob Overgaard (Denmark), Benoit Guillot (France) |
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2:45pm - 2:50pm
Introduction to session 3:50pm - 4:10pm
Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure 1Rudjer Bošković Institute, Zagreb, Croatia; 2Jagiellonian University, Krakow, Poland; 3Novosibirsk State University, Novosibirsk, Russian Federation; 4Universite de Lorraine, Nancy, France 4:10pm - 4:30pm
NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules 1CNRS & University of Lorraine, Laboratory of Theoretical Physics and Chemistry, UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France; 2CNRS & Sorbonne University, Laboratory of Theoretical Chemistry, UMR CNRS 7616, 4 Place Jussieu, 75005 Paris, France 4:30pm - 4:50pm
Organic eutectics: characterization, microstructural evolution, and properties. 1Solid State & Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India; 2Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru 560064, India; 3Molecular Biophysics Unit, Indian Institute of Science, Bengaluru 560012, India. 4:50pm - 5:10pm
Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective 1Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; 2Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany |
2:45pm - 5:10pm | MS-13: Porous framework materials for gas adsorption/separation Location: Club C Session Chair: Angiolina Comotti Session Chair: Ryotaro Matsuda Invited: Michael Zaworotko (Ireland) , Catharine Esterhuysen (South Africa) |
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2:45pm - 2:50pm
Introduction to session 3:50pm - 4:10pm
Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy 1Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 2Institut für Chemie, Humboldt-Universität zu Berlin, Berlin, Germany; 3Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany; 4Institut für Physik, Humboldt-Universität zu Berlin, Germany; 5Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Germany. 4:10pm - 4:30pm
Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO2 ternary mixture 1Department of Chemistry, Technical University of Munich, Lichtenbergstrasse 4, 85748 Garching b. Munich, Germany; 2Bernal Institute, Department of Chemical Sciences, University of Limerick, Limerick V94 T9PX, Republic of Ireland |
2:45pm - 5:10pm | MS-14: Perovskites Location: Terrace 2B Session Chair: Chris Ling Session Chair: Philip Lightfoot Invited: James Rondinelli (USA), Joke Hadermann (Belgium) |
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2:45pm - 2:50pm
Introduction to session 4:10pm - 4:30pm
Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3 1Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany 4:30pm - 4:50pm
In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction 1Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; 2Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; 3Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; 4MAX IV Laboratory, Lund University, 22100 Lund, Sweden; 5Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; 6Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden 4:50pm - 5:10pm
Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3 1Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; 2Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; 3Department of Physics, Chiba University, Chiba City, Japan; 4Department of Physics, University of Oxford, Oxford, United Kingdom; 5Department of Physics, University of Warwick, Coventry, United Kingdom; 6Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada |
2:45pm - 5:10pm | MS-16: Pre and post publication peer review of crystallographic data Location: Terrace 2A Session Chair: Mariusz Jaskolski Session Chair: Anthony Linden Invited: Stephen K. Burley (USA), Brian McMahon (UK) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Celebrating the 50th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Department of Chemistry and Chemical Biology, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States 4:40pm - 5:05pm
Evolution of macromolecular model quality 1Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 2Institute of Computing Science, Poznan University of Technology, Poznan, Poland; 3Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, USA; 4Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA; 5Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland |
2:55pm - 5:55pm | SF-1: Software Fayre 1 Location: 221-2 Session Chair: Martin Lutz |
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4:25pm - 5:10pm
Advanced tools for charge density refinement/modelling with MoProSuite CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France |
3:45pm - 5:15pm | MS-15: Integrative methodologies for novel thin film structures Location: 223-4 Session Chair: David Babonneau Session Chair: Baerbel Krause Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA) |
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3:45pm - 3:50pm
Introduction to session 3:50pm - 4:20pm
In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering 1Ghent University, Dept. of Solid State Sciences, COCOON Group, Krijgslaan 281/S1, 9000 Gent, Belgium; 2ALBA Synchrotron Light Source, SWEET-NCD Beamline, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain; 3Synchrotron SOLEIL, SixS Beamline, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette, France; 4ESRF European Synchrotron, DUBBLE Beamline BM26, Avenue des Martyrs, CS40220, 38043 Grenoble, France 4:20pm - 4:50pm
Symmetry-breaking in double gyroid block copolymer film 1Department of Chemical and Biomolecular Engineering, Yonsei University, Republic of Korea; 2KU-KIST Graduate School of Converging Science and Technology, Korea University, Republic of Korea; 3Advanced Materials Division, Korea Research Institute of Chemical Technology, Republic of Korea; 4Argonne National Laboratory, Lemont, United States of America; 5Department of Integrative Energy Engineering, Department of Biomicrosystem Technology, and KU Photonics Center, Korea University, Republic of Korea |
5:10pm - 6:10pm | Afternoon break 1: Poster session A1, exhibition, coffee/tea Location: Exhibition and poster area |
5:10pm - 6:10pm | Poster - 01 Bioinformatics: Structural bioinformatics Session Chair: Jiri Cerny Session Chair: Bohdan Schneider Session Chair: Janusz Marek Bujnicki
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Poster session abstracts The analysis of CH-π interaction in protein–carbohydrate binding 1Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; 2National Centre for Biomolecular Research, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; 3Institute of Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, 845 38 Bratislava, Slovak Republic; 4Department of Biochemistry, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic Structural Characterization of missense mutation identified in BRCA2 using Comparative Biophysical and Dynamics Studies 1Advanced Centre for Treatment Research and Education in Cancer, Kharghar, Navi Mumbai, India; 2Homi Bhabha National Institute, Mumbai, India; 3Alberta RNA Research and Training Institute, Department of Chemistry and Biochemistry, University of Lethbridge, 4401 University Drive, Lethbridge, AB T1K 3M4, Canada Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach 1Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, NSW 2006, Australia; 2Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia; 3Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia Patterson positivity combined with statistical matching can estimate unobserved intensities University of Copenhagen, Copenhagen, Denmark Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations Laboratory of Biocystallography and Computational Molecular Biology, Department of Physics, Periyar University, Salem-636 011, India. Probing Protein Structures in Solution by Molecular Dynamics Simulation and Small-Angle X-ray Scattering 1Department of Chemistry, Fu Jen Catholic University, Xinzhuang 24205, Taiwan; 2National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia; 3National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 4Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan; 5Department of Chemistry, National Taiwan University, Taipei City 10617, Taiwan |
5:10pm - 6:10pm | Poster - 02 Drug design: Drug design Session Chair: Begoña Heras Session Chair: Anton V. Zavialov
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Poster session abstracts Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity. 1Laboratory of Structural Chemistry, Institute of Chemistry, Faculty of Science, University of South Bohemia in České Budějovice, Czech Republic; 2N.F. Gamaleya National Research Centre for Epidemiology and Microbiology, Ministry of Health of the Russian Federation, 123098 Moscow, Russia. Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite 1Graduate School of Agricultural and Life Sciences, The University of Tokyo; 2Proteo-Science Center, Ehime University; 3Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection 1Department of Biochemistry, University of Alberta, Edmonton, Canada; 2Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Alberta, Canada; 3Li Ka Shing Applied Virology Institute, University of Alberta, Edmonton, Alberta, Canada, |
5:10pm - 6:10pm | Poster - 03 Structure prediction: Crystal structure prediction Session Chair: Qiang Zhu
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Poster session abstracts |
5:10pm - 6:10pm | Poster - 04 Photochemistry: Solid state photo chemistry
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Poster session abstracts Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state Chemistry Department, University of Warsaw, Warsaw, Poland Strain analysis of SiNWs-GQDs core-shell heterostructures National Institute of Microtehnologies, Bucharest, Bucharest, Romania Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy 1School of Physics, The University of Melbourne, Parkville, Victoria 3010, Australia; 2Australian Synchrotron, 800 Blackburn Rd, Clayton Victoria 3168, Australia; 3Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, Victoria 3122, Australia Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields 1Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, Leipziger Str. 23, 09599 Freiberg, Germany; 2Physics Department, Moscow State University, 119991 Moscow, Russia; 3A.V. Shubnikov Institute of Crystallography, FSRC “Crystallography and Photonics” RAS, Leninskiy Prospekt, 59, 119333 Moscow, Russia; 4Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany Structure and luminescent properties of KGd1−xEux(MoO4)2 (0≤x≤1) Lomonosov Moscow State University, Moscow, Russian Federation Excitation energy dependent tunable emission in SrZnO2 nanophosphors 1Advanced Materials Research Lab, Department of Basic and Applied Science, Punjabi University, Patiala 147 002, Punjab, India; 2Department of Physics, Punjabi University, Patiala 147 002, Punjab, India; 3Nanophosphors Lab, Department of Physics, Amity University Haryana, Gurgaon 122 413, Haryana, India Photocrystallographic studies of novel nickel (II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments 1University of Warsaw, Warsaw, Poland; 2Universite de Lorraine & CNRS, Vandoeuvre-les-Nancy,France Hybrid halobismuthates: structure and optical properties 1D. Mendeleev University of Chemical Technology of Russia, 125047,Moscow, Russian Federation; 2National Research University Higher School of Economics, 101000, Moscow, Russian Federation; 3Institute of Organoelement Compounds of RAS, 119991, Moscow, Russian Federation; 4N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russian Federation |
5:10pm - 6:10pm | Poster - 05 MOF: Metal-organic frameworks Session Chair: Sergei Alexandrovich Sapchenko Session Chair: Yue-Biao Zhang
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Poster session abstracts SYNTHESIS, STRUCTURAL STUDY, BIOLOGICAL AND NLO PROPERTIES OF THREE NEW HYBRID COMPOUNDS OF DAPSONE 1Unité de recherche de chimie de l’environnement moléculaire et structurale URCHEMS, Constantine, Algeria; 2Laboratory of Materials, Energy and Environment UR14-ES26, University of Gafsa, 2100 Gafsa, Tunisia; 3Laboratory of Quantum and Molecular Photonics, Institut d'Alembert, École normale supérieure Paris-Saclay, 94230 Cachan, France; 44Laboratoire d’Electrochimie des Matériaux Moléculaires et des Complexes Université Sétif 1, Algérie Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement 1Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan; 2Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198, Japan; 3Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Kyoto 606-8501, Japan Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis 1Federal Institute for Materials research and Testing, Berlin, Germany; 2Humboldt-Universität zu Berlin, Berlin, Germany; 3Universität Bayreuth, Bayreuth, Germany Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks 1Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States; 2Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, Illinois 60208, United States; 3Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States |
5:10pm - 6:10pm | Poster - 06 Perovskites: Perovskites Session Chair: Philip Lightfoot Session Chair: Chris Ling
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Poster session abstracts Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr1/2Ba1/2MnO3 1IMRAM, Tohoku University, Sendai, Japan; 2ISIR-SANKEN, Osaka University, Ibaraki, Japan; 3ESICB, Kyoto University, Kyoto, Japan; 4Department of Physics, Osaka University, Toyonaka, Japan; 5PRESTO, Japan Science and Technology Agency, Kawaguchi, Japan; 6RIKEN Center for Emergent Matter Science, Wako, Japan; 7Tokyo College and Department of Applied Physics, University of Tokyo, Tokyo, Japan; 8JASRI SPring-8, Hyogo, Japan; 9CSRN, Graduate School of Engineering Science, Osaka University, Toyonaka, Japan Distortion mode anomalies at TMIT = TNin bulk PrNiO3 1Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 2Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 3Swiss Light Source, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 4Institut des Molécules et Matériaux du Mans (IMMM) - UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans, France; 5Institut Laue Langevin, 71 avenue des Martyrs, CS 20156 -38042 Grenoble CEDEX 9, France Heterovalent doping of a 1D hybrid pseudo-perovskite: B site vacancy and short-range order 1Dipartimento di Fisica e Chimica “Emilio Segrè”, Università di Palermo, viale delle Scienze, 90128 Palermo; 2Istituto di Cristallografia & To.Sca.Lab., Consiglio Nazionale delle Ricerche, via Valleggio 11, 22100 Como, Italy; 3Dipartimento di Scienza e Alta Tecnologia & To.Sca.Lab., Università dell’Insubria, via Valleggio 11, 22100 Como, Italy Structure of the RNiO3 single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) 1Paul Scherrer Institut, Villigen PSI, Switzerland; 2Łukasiewicz Research Network Tele & Radio Research Institute, Warsaw, Poland; 3Institut des Molécules et Materiaux du Mans (IMMM) –UMR 6283 CNRS, Le Mans Université, Le Mans, France; 4Department of Chemistry, University of Zürich, Zürich, Switzerland The magnetic-structural relationships of [CuX6]4- [X = Cl-or Br-] perovskites containing n-carboxyalkylammonium cations of various chain lengths 1Department of Chemistry, University of Pretoria, Pretoria, South Africa; 2Carlson School of Chemistry and Biochemistry,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; 3Department of Physics,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; 4Cr Research group, Department of Physics, University of Johannesburg, Auckland Park, Johannesburg, 2006, South Africa; 5Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; 6Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, Switzerland Crystal structure of SrCo1-xMoxO3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells 1UNIDEF-MINDEF-CONICET, Departamento de Investigaciones en Sólidos, CITEDEF; 2ITECA-ECyT-UNSAM-CONICET, Laboratorio de Cristalografía Aplicada; 3Instituto de Investigación e Ingeniería Ambiental, 3iA-UNSAM Incommensurate structures of Pb(Zr,Sn)O3 1Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic; 2Institute of Physics, Pedagogical University, ul. Podchorążych 2, Kraków, Poland; 3Institute of Applied Physics, Military University of Technology, ul. Gen. Witolda Urbanowicza 2, 00-908 Warsaw, Poland Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI3 1Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 2University of Fire Prevention and Fighting, Vietnam; 3Freie Universität Berlin, Germany |
5:10pm - 6:10pm | Poster - 07 Powder: Powder diffraction - general, structure refinement
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Poster session abstracts Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data 1Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, Prague 8, 182 21, Czech Republic; 2Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square 2, Prague, 16206, Czech Republic; 3Department of Solid State Chemistry, University of Chemical Technology Prague, Prague 6, 166 28, Czech Republic |
5:10pm - 6:10pm | Poster - 08 General: General interest
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Poster session abstracts The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic 1Argentinian Association of Crystallography (AACr); 2Fundación Instituto Leloir, IIBBA-CONICET, Ciudad Autónoma de Buenos Aires, Argentina; 3INFIQC, UNC-CONICET, Facultad de Ciencias Químicas, Córdoba Capital, Pcia. de Córdoba, Argentina; 4Instituto de Física del Litoral, UNL-CONICET, Santa Fe Capital, Pcia. de Santa Fe, Argentina; 5Centro de Estudios Fotosintéticos y Bioquímicos-CONICET, FBioyF-UNR, Rosario, Pcia. de Santa Fe, Argentina; 6ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina Alarm sounded for lack of bringing and building crystallography in Ethiopia Bahir Dar University, Bahir Dar, Ethiopia |
5:10pm - 6:10pm | Workshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4) Location: virtual Website - virtual |
6:10pm - 7:00pm | KN-4: Crystal forms in pharmaceutical applications Location: Terrace 2B Session Chair: Marijana Đaković Susan Reutzel-Edens |
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6:10pm - 7:00pm | KN-5: State of the art understanding of diffraction from aperiodic crystals Location: Terrace 2A Session Chair: Ma. Louise Antonette Navarro De Las Peñas Uwe Grimm |
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6:10pm - 7:00pm | KN-6: The Coronavirus Structural Task Force Location: Club A Session Chair: Marcin Nowotny Andrea Thorn |
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7:15pm - 10:15pm | IUCr: IUCr assembly Location: Club H Session Chair: Sven Lidin Session Chair: Alex Ashcroft Session Chair: Luc Van Meervelt IUCr assembly 1 Videos: Finance report -
Part 2 |
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