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: 26th Nov 2022, 02:21:45pm CET

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Session Overview
Date: Thursday, 19/Aug/2021
9:00am - 9:50amKN-22: Record High superconductivity in sodalite-like rare-earth hydrides stabilized at high pressures
Location: Terrace 2A
Session Chair: Arthur Haozhe Liu

Yanming Ma


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

Yanming Ma

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

9:00am - 9:50amKN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging
Location: Terrace 2B
Session Chair: Juan Manuel Garcia-Ruiz

Virginie Chamard


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

Virginie Chamard

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

9:00am - 9:50amKN-24: Regulation of gene expression by transcription factors and RNA-binding proteins
Location: Club A
Session Chair: Pavlína Řezáčová

 Udo Heinemann


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

Udo Heinemann

Max Delbrück Center for Molecular Medicine, Berlin, Germany

9:50am - 10:20amMorning break 5: Posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-57: Neutron scattering - sources, applications
Location: Terrace 2B
Session Chair: Matthew Paul Blakeley
Session Chair: Flora Meilleur
Session Chair: Esko Oksanen

Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK)

10:20am - 10:25am

Introduction to session

Matthew Paul Blakeley, Flora Meilleur, Esko Oksanen

10:25am - 10:55am

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

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

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

10:55am - 11:25am

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

Svetlana Antonyuk

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

11:25am - 11:45am

Modelling and refinement of hydrogens: new developments in CCP4

Lucrezia Catapano1,2, Roberto A. Steiner1, Garib N. Murshudov2

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

11:45am - 12:05pm

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

Alison Jeanine Edwards, Ross Oliver Piltz

ANSTO, Lucas Heights, Australia

12:05pm - 12:25pm

An automatised hydrogen orientation procedure for neutron protein crystallography

Justin Bergmann1, Esko Oksanen2, Ulf Ryde1

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

12:25pm - 12:50pm

Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization

Dean Myles1, Josh Pierce1, Mathew Cuneo2, Kenneth Herwig1, Flora Meilleur1,3, Jinkui Zhao4

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

10:20am - 12:45pmMS-58: Ultra-high resolution macromolecular crystallography and quantum biocrystallography
Location: Club A
Session Chair: Christian Jelsch
Session Chair: Alexander Wlodawer

Invited: Paulina Dominiak (Poland), Maciej Kubicki (Poland)

10:20am - 10:25am

Introduction to session

Christian Jelsch, Alexander Wlodawer

10:25am - 10:55am

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

Maciej Kubicki1, Krzysztof Brzezinski2, Benoit Guillot3, Mariusz Jaskolski1,2, Zbigniew Dauter4

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

10:55am - 11:25am

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

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

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

11:25am - 11:50am

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

Michele Cianci

Università Politecnica Delle Marche, Ancona, Italy

11:50am - 12:15pm

Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

University of Wuerzburg, Wuerzburg, Germany

12:15pm - 12:40pm

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

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

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

10:20am - 12:45pmMS-59: Crystal chemistry with emerging technology I
Location: Terrace 2A
Session Chair: Consiglia Tedesco
Session Chair: Toru Asahi

Invited: Sota Sato (Japan), Marijana Dakovic (Croatia)

10:20am - 10:25am

Introduction to session

Consiglia Tedesco, Toru Asahi

10:25am - 10:55am

Functional crystalline materials based on macrocyclic nanochannels


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

10:55am - 11:25am

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

Marijana Đaković, Mateja Pisačić

University of Zagreb, Zagreb, Croatia

11:25am - 11:45am

In situ photoswitching of spirorhodamines isomers in solid-state

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

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

11:45am - 12:05pm

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

Nikita Bogdanov1,2, Valentina Milašinović3, Boris Zakharov1,2, Elena Boldyreva1,2, Krešimir Molčanov3

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

12:05pm - 12:25pm

Structural chemistry of azulenes

Nick Gerasimchuk1, Mikhail Barybin2

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

12:25pm - 12:45pm

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


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

10:20am - 12:45pmMS-60: Composite and incommensurate modulated crystals: structural and physical properties
Location: Club B
Session Chair: Sylvain Ravy
Session Chair: Sander van Smaalen

Invited: Stephan J. Skinner (UK)Vincent Jacques (France)

10:20am - 10:25am

Introduction to session

Sylvain Ravy, Sander van Smaalen

10:25am - 10:55am

Investigating the modulated structures in the La(Nb,W)O4+d family of oxide ion conductors

Stephen John Skinner1, Cheng Li2, Stevin Pramana3

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

10:55am - 11:25am

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

Vincent Jacques

CNRS / Laboratoire de Physique des Solides, Orsay, France

11:25am - 11:45am

Polytelluride Anions in Deficient RETe2–δ Structures – Superstructures and Bonding Analysis

Hagen Poddig, Kati Finzel, Thomas Doert

Technische Universität Dresden, Dresden, Germany

11:45am - 12:05pm

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

Petr Veřtát1,2, Ladislav Straka1, Hanuš Seiner3, Alexei Sozinov4, Milan Klicpera5, Oscar Fabelo6, Oleg Heczko1

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

12:05pm - 12:25pm

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

Arianna Minelli1, Elen Duverger-Nedellec2, Alain Pautrat3, Olivier Pérez3, Marc De Boissieu4, Marek Mihalkovic5,6, Alexei Bosak7, Andrew Goodwin1

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

12:25pm - 12:45pm

Ba10Y6Ti4O27 an aperiodic oxide with an unusually low thermal conductivity.

John Bleddyn Claridge

University of Liverpool, Liverpool, United Kingdom

10:20am - 12:45pmMS-61: Magnetic structures at extreme conditions and in extreme samples
Location: Club D
Session Chair: Angel M. Arevalo-Lopez
Session Chair: Andrzej Katrusiak

Invited: Elena Solana-Madruga (UK) Dawid Pinkowicz (Poland)

10:20am - 10:25am

Introduction to session

Angel M. Arevalo-Lopez, Andrzej Katrusiak

10:25am - 10:55am

Complex magnetic structures in frustrated A-site manganites

Elena Solana-Madruga

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

10:55am - 11:25am

High pressure effects in molecular magnetic materials with cyanide bridges

Dawid Pinkowicz

Jagiellonian University, Faculty of Chemistry, Krakow, Poland

11:25am - 11:45am

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

Kunlang Ji, Gessica Moyo, J. Paul Attfield

CSEC and School of Chemistry, University of Edinburgh

11:45am - 12:05pm

Pb2NiOsO6: antiferromagnetic order breaks inversion symmetry in high pressure perovskite

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

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

12:05pm - 12:25pm

High Pressure Diffraction on Single Crystals with Hot Neutrons at MLZ

Martin Meven1,2, Andrzej Grzechnik1, Vladimir Hutanu1,2, Karen Friese3, Andreas Eich1,3, Georg Roth1

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

12:25pm - 12:45pm

Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO5

Jike Lyu1, Tian Shang1,2, Mickaël Morin1,3, María Teresa Fernández-Díaz4, Marisa Medarde1

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

10:20am - 12:45pmMS-62: The mineral/life interface - prebiotic chemistry, biomineralization, advanced biomimetic materials
Location: Club C
Session Chair: Juan Manuel Garcia-Ruiz
Session Chair: Giuseppe Falini

Invited: Boaz Pokroy (Israel), Abel Moreno (Mexiko)

10:20am - 10:25am

Introduction to session

Juan Manuel Garcia-Ruiz, Giuseppe Falini

10:25am - 10:55am

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

Boaz Pokroy

Technion Israel Institute of Technology, Haifa, Israel

10:55am - 11:25am

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


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

11:25am - 11:45am

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

Melese Getenet, Juan Manuel García-Ruiz

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

11:45am - 12:05pm

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

Nuphar Bianco-Stein, Iryna Polishchuk, Boaz Pokroy

Technion, Haifa, Israel

12:05pm - 12:25pm

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

Fredrik K. Mürer1, Sophie Sanchez2, Kristin Olstad3, Marco Di Michiel4, Basab Chattopadhyay1, Dag W. Breiby1,5

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

10:20am - 12:45pmMS-63: Catalysis: functionalized materials studied by XRD and XAFS
Location: 223-4
Session Chair: Valérie Briois
Session Chair: Andreas Roodt

Invited: Elisa Borfecchia (Italy), Ola F Wendt  (Sweden)

10:20am - 10:25am

Introduction to session

Valerie Briois, Andreas Roodt

10:25am - 10:55am

Heterogenization of molecular catalysts: C–H activation and dehydrogenation

Ola F. Wendt

Lund University, LUND, Sweden

10:55am - 11:25am

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

Elisa Borfecchia

University of Turin, Turin, Italy

11:25am - 11:45am

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

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

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

11:45am - 12:05pm

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

Valeri Petkov

Central Michigan University, Mount Pleasant, United States of America

12:05pm - 12:25pm

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

Orbett Alexander1, Roger Alberto2, Andreas Roodt1

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

12:25pm - 12:45pm

Structural and bandgap modification of KLaTiO4 hydrogen evolution catalyst

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

The University of Sydney, Sydney, Australia

10:20am - 12:45pmMS-64: In-situ and time resolved electron crystallography
Location: Club H
Session Chair: Andrew Alexander Stewart
Session Chair: Eva Olsson

Invited: David Flannigan (USA), Maria Batuk (Belgium)

10:20am - 10:25am

Introduction to session

Andrew Alexander Stewart, Eva Olsson

10:25am - 10:55am

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

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

EMAT, University of Antwerp, Antwerp, Belgium

10:55am - 11:25am

Time-resolved TEM beyond fast detectors

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

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

11:25am - 11:50am

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

Yan Eliovich1,2, Anton Targonskiy1,2, Alexander Blagov1,2, Yuri Pisarevsky1,2, Valentin Akkuratov1,2, Andrei Protsenko1,2, Michail Kovalchuk1,2

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

11:50am - 12:15pm

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

Laure Bourgeois1,2, Zezhong Zhang3,4, Yong Zhang2, Xiaofen Tan2, Yiqiang Chen5, Matthew Weyland1,2, Philip N.H. Nakashima2, Nikhil V. Medhekar2

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

12:15pm - 12:40pm

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

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

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

12:45pm - 2:45pmLunch 5: Posters, lunches
Location: Exhibition and poster area
1:00pm - 2:30pmECA - GIG-1: ECA - GIG-1 Young Crystallographers
Location: Club A
1:00pm - 2:30pmECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials
Location: 223-4
1:00pm - 2:30pmECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography
Location: Club D
1:00pm - 2:30pmECA - SIG-3: ECA - SIG-3 Aperiodic Crystals
Location: virtual
1:00pm - 2:30pmECA - SIG-5: ECA - SIG-5 Mineral and Inorganic Crystallography
Location: Club B

SIG - 5

1:00pm - 2:30pmECA - SIG-6: ECA - SIG-6 Instrumentation and Experiment
Location: Club C
1:00pm - 2:30pmMeeting - Quantum: Commission on Quantum Crystallography Open Meeting
Location: Club H
Session Chair: Paulina Maria Dominiak
1:45pm - 2:45pmECA - SIG-4: ECA - SIG-4 Electron Crystallography
Location: 221-2
2:00pm - 2:45pmECA - GIG-3: ECA - GIG-3 Education in Crystallography
Location: virtual
2:45pm - 5:10pmMS-65: Graphs, tilings and crystal structures
Location: Club D
Session Chair: Mark Loyola
Session Chair: Bernd Souvignier

Invited: Vladislav A. Blatov (Russia), Jean-Guillaume Eon (Brazil)

2:45pm - 2:50pm

Introduction to session

Mark Loyola, Bernd Souvignier

2:50pm - 3:20pm

Perceiving zeolite self-assembly within the natural tiling model

Vladislav A. Blatov1,2

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

3:20pm - 3:50pm

Combinatorial aspects of Löwenstein’s rule

Jean-Guillaume Eon1, Montauban Moreira de Oliveira Jr2

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

3:50pm - 4:15pm

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

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

Ateneo De Manila University, Quezon City, Philippines

4:15pm - 4:40pm

A unique and continuous code of all periodic crystals

Vitaliy Kurlin, Olga Anosova, Daniel Widdowson

University of Liverpool, Liverpool, United Kingdom

4:40pm - 5:05pm

Synthesis of magnetically frustrated oxides with double perovskite structure

Anastasiia Smerechuk1,2, Ryan Morrow1, Sabine Wurmehl1, Oleg Sidletskiy2

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

2:45pm - 5:10pmMS-66: Integrative structural biology: The next 50 years of the Protein Data Bank
Location: Club H
Session Chair: Stephen K. Burley
Session Chair: Dina Schneidman

Invited: Andrej Sali (USA),  Fei Xu (China)

2:45pm - 2:50pm

Introduction to session

Stephen K. Burley, Dina Schneidman

2:50pm - 3:20pm

Crystal structure of the first orphan GPCR

Fei Xu

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

3:20pm - 3:50pm

From integrative structural biology to cell biology

Andrej Sali

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

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae.

Shubham Semwal1, Deepansh Mody2, Vibha Gupta2, Julie Bouckaert1

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

4:30pm - 4:50pm

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

Nilakhi Poddar1, Joanne M Santini2, Megan J Maher1,3

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

4:50pm - 5:10pm

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

Jan Dohnálek1, Terézia Kovaľová1,2, Tomáš Kovaľ1, Jan Stránský1, Petr Kolenko1, Jarmila Dušková1, Patricie Vodičková2, Vojtěch Spiwok2, Eva Benešová2, Petra Lipovová2

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

2:45pm - 5:10pmMS-67: Crystallization mechanisms of small molecule systems
Location: Terrace 2B
Session Chair: Duane Choquesillo-Lazarte

Invited: Ian Rosbottom (UK)Aurora Cruz-Cabeza (UK)

2:45pm - 2:50pm

Introduction to session

Duane Choquesillo-Lazarte

2:50pm - 3:20pm


Aurora Cruz-Cabeza

University of Manchester, Manchester, United Kingdom

3:20pm - 3:50pm

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

Ian Rosbottom

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

3:50pm - 4:10pm

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

Katharina Edkins

University of Manchester, Manchester, United Kingdom

4:10pm - 4:30pm

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

Anna Magdalena Gołkowska, Marta Maria Kozakiewicz, Karol Przemysław Nartowski

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

4:30pm - 4:50pm

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

Ekaterina Slyshkina, Jaclyn Parris, Bernhard Spingler

University of Zurich, Zurich, Switzerland

4:50pm - 5:10pm

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

Danny Stam1,2, Carmen Guguta1, Arianna Lanza2, Gustavo Santiso-Quinones2, Gunther Steinfeld2, Doriana Ungur3, Coca Iordache3, Mihaela Pop3

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

2:45pm - 5:10pmMS-68: Symmetry aspects of magnetic order and magnetic properties
Location: Club B
Session Chair: Mois Ilia Aroyo
Session Chair: Margarida Henriques

Invited:  Laura Chaix (France), Fabio Orlandi (UK)

2:45pm - 2:50pm

Introduction to session

Mois Ilia Aroyo, Margarida Henriques

2:50pm - 3:20pm

Ba3NbFe3Si2O14:a model system to study magnetic chirality


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

3:20pm - 3:50pm

Peculiar commensurate spin density wave in CeAuSb2 under uniaxial stress

Fabio Orlandi1, Richard Waite1,2, Dmitry Sokolov3, Raquel A. Ribeiro4, Paul C. Canfield4, Pascal Manuel1, Dimitry D. Khalyavin1, Clifford W. Hicks4, Stephen M. Hayden2

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

3:50pm - 4:10pm

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

Henrik Friedrich Thoma1,2, Vladimir Hutanu1,2, Georg Roth2, Manuel Angst3

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

4:10pm - 4:30pm

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

Dan Porter

Diamond Light Source Ltd, Didcot, United Kingdom

4:30pm - 4:50pm

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

Artem Vaulin1, Nikolay Baranov1,2, Alexander Prekul1, Takanori Tsutaoka3, Andey Gubkin1,2

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

2:45pm - 5:10pmMS-69a: Complex crystal structures - chemical crystallography
Location: Club A
Session Chair: Marie Colmont
Session Chair: Sergey V. Krivovichev
2:45pm - 2:50pm

Introduction to session

Marie Colmont, Sergei Krivovichev

2:50pm - 3:15pm

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann1, Anna Isaeva2, Oliver Oeckler1

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

3:15pm - 3:40pm

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

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

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

3:40pm - 4:05pm

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

Sean Dusan Injac1, Yuanhui Xu1,2, Fabio Denis Romero1,3, Yuichi Shimakawa1

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

4:05pm - 4:30pm

Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines1, Lydia G. Burley1, James Beecham-Lonsdale1, Anant Kumar Srivastava1,2, Ines E. Collings3

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

4:30pm - 4:55pm

Temperature dependent structural studies of incommensurately modulated Rb2ZnCl4

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

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

2:45pm - 5:10pmMS-70: Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction
Location: Club C
Session Chair: Angelika Dorothea Rosa
Session Chair: Ulf Zastrau

Invited: Virginia Monteseguro (Spain, ESRF)Emma McBride (USA, SLAC)

2:45pm - 2:50pm

Introduction to session

Angelika Dorothea Rosa, Ulf Zastrau

2:50pm - 3:20pm

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

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

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

3:20pm - 3:50pm

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

Emma Elizabeth McBride

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

3:50pm - 4:05pm

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

Yimin Mijiti1,2, Marco Perrri1, Jean Coquet2, Lucie Nataf2, Marco Minicucci1, Angela Trapananti1, Tetsuo Irifune3, Francois Baudelet2, Andrea Di Cicco1

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

4:05pm - 4:20pm

EMA beamline status and its XRD prospects

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

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

4:20pm - 4:35pm

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

Andrey Protsenko1,2, Alexander Blagov1,2, Anton Targonsky1,2, Yan Eliovich1,2, Alexander Rogachev2, Sergey Yakunin2, Michail Kovalchuk1,2

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

4:35pm - 4:50pm

Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites

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

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

4:50pm - 5:05pm

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

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

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

2:45pm - 5:10pmMS-71a: Disordered materials: spectroscopic and scattering techniques I
Location: Terrace 2A
Session Chair: Simon Billinge
Session Chair: Angela Trapananti

Invited: Takeshi Egami (USA), Shinya Hosokawa (Japan)

2:45pm - 2:50pm

Introduction to session

Simon Billinge, Angela Trapananti

2:50pm - 3:20pm

What does the structure of liquid mean?

Takeshi Egami1,2

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

3:20pm - 3:50pm

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

Shinya Hosokawa

Kumamoto University, Kumamoto, Japan

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

Group 13 precursor structures and their effect on oxide nanocrystal formation

Ida Gjerlevsen Nielsen, Sanna Sommer, Bo Brummerstedt Iversen

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

4:30pm - 4:50pm

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

Fabio Iesari1, Hiroyuki Setoyama2, Toshihiro Okajima1

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

4:50pm - 5:10pm

Disorder and dynamics of free and caged molecules in crystals

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

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

2:45pm - 5:10pmMS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Location: 223-4
Session Chair: Martin Dracinsky
Session Chair: David Bryce

Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland)

2:45pm - 2:50pm

Introduction to session

David Bryce, Martin Dračinský

2:50pm - 3:20pm

Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook

University of St Andrews, St Andrews, United Kingdom

3:20pm - 3:50pm

Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland

3:50pm - 4:05pm

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

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America

4:05pm - 4:20pm

NMR crystallography with microED

Yusuke Nishiyama1,2

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

4:20pm - 4:35pm

NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller

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

4:35pm - 4:50pm

NMR assisted structure determination of coordination polymers

Brijith Thomas1,3, Boyce S. Chang2,3, Martin Thuo2,3, Aaron Rossini1,3

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

4:50pm - 5:05pm

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

Jiri Brus

Institute of Macromolecular Chemistry CAS, Prague, Czech Republic

5:05pm - 5:20pm

A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach1,2, Kirill Levin3, Carl Fleischer1,2, Sean T. Holmes1,2, Robert Schurko1,2

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

2:55pm - 5:55pmSF-5: Software Fayre 5
Location: 221-2
Session Chair: Martin Lutz
Session Chair: Claudia Millán
2:55pm - 3:40pm

Scipion-ed for electron crystallography

Viktor E. G. Bengtsson

Stockholm University, Stockholm, Sweden

3:40pm - 4:25pm

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

Filomeno Sanchez Rodriguez

University of Liverpool, Liverpool, United Kingdom

4:25pm - 5:10pm

Topological analysis with ToposPro and TopCryst

Vladislav A. Blatov

Samara State Technical University, Samara, Russian Federation

5:10pm - 5:55pm

DISCUS Diffuse Scattering and Structure Simulation

Thomas Proffen1, Reinhard Neder2

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

5:10pm - 6:10pmAfternoon break 5: Poster session C1, coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 33 Chemical: Chemical crystallography



Poster session abstracts

Radomír Kužel

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

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

University of the Free State, Bloemfontein, South Africa

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

Apurba Kumar Pal, Munirathinam Nethaji

Indian Institute Of Science, Bangalore, India

Exploring Structural Implications of diphosphinamine ligands in Medicine and Catalysis

Dumisani Kama1, Alice Brink1, Roger Alberto2, Andreas Roodt1

1University of the Free State; 2University of Zürich

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

SANJAY DUTTA, Parthapratim Munshi


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


IISER Kolkata, Mohanpur, India

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

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

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

Experimental Electron Density of Melamine

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

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

Resolving P-stereogenic enantiomers at nonambient-conditions

Tamás Holczbauer1,2, Bence Varga3, Réka Herbay3, György Székely4,5, János Madarász6, Béla Mátravölgyi3, Elemér Fogassy3, György Keglevich3, Péter Bagi3

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

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

Felix C. Goerigk, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

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

Martin Russin1, Erika Samoľová2, Miroslava Litecká3, Ivan Potočňák1

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

Zinc complexes with nitroderivatives of quinolin-8-ol

Michaela Harmošová1, Erika Samoľová2, Natália Kuncová1, Ivan Potočňák1

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

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

Václav Eigner

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

Pr1.333[P2Se6]: A link between two non-isotypic relatives

Beate M. Schulz, Pia Lena Lange, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

Synthesis, characterization and in vitro activities of aniline dithiocarbamate crystals

Ayodele Temidayo Odularu

University of Fort Hare, Alice, South Africa

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

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

University Mohammed V Faculty of sciences Rabat, RABAT, Morocco

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

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

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

Nucleophile assisted carbon dioxide fixation for a cleaner environment

Shaun Redgard, Andreas Roodt

University of The Free State, Bloemfontein, South Africa

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

Merrill Margaret Wicht

Cape Peninsula University of Technology, Cape Town, South Africa

Molecular packing of mesogenic bicyclohexylnitrile compounds

Sakuntala Gupta

Raiganj University, Raiganj, India

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

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

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

Metastable disordered phase in flash-frozen Prussian Blue Analogues

Yevheniia Kholina, Arkadiy Simonov

ETH Zurich, Zurich, Switzerland


Mokete Motente, Johan Venter, Alice Brink

Universityof the Free State, Bloemfontein, South Africa

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

Martin Schoeller, Jan Moncoľ

Slovak University of Technology, Bratislava , Slovak Republic

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

Constantin Buyer, Thomas Schleid

University of Stuttgart, Stuttgart, Germany

Polyoxometalate crystals exhibiting twinning by merohedry

Tomoji Ozeki

Nihon University, Tokyo, Japan

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

Sizwe Joshua Zamisa1, Unathi Bongoza1, Bernard Omondi2

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

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

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

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

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

Milan Piroš, Jozef Švorec, Jan Moncol

Slovak University of Technology, Bratislava, Slovak Republic

5:10pm - 6:10pmPoster - 34 Catalysis: Catalysis
Session Chair: Valérie Briois
Session Chair: Andreas Roodt



Poster session abstracts

Radomír Kužel

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

Agnieszka Wojciechowska, Paweł Adamski, Aleksander Albrecht, Artur Jurkowski

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

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

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

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

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

Aleksander Albrecht, Paweł Adamski, Marlena Nadziejko, Dariusz Moszyński

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

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

Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński

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

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

Oussama Oulhakem

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

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

Aram Bugaev1,2, Oleg Usoltsev1, Alina Skorynina1, Alexander Guda1, Kirill Lomachenko3, Alexander Soldatov1

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

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

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

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

Crystal growth and structural studies of spinel ferrites

Jonas Ruby Sandemann, Bo Brummerstedt Iversen

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

5:10pm - 6:10pmPoster - 35 Modulated: Composite and Incommensurate Modulated Crystals
Session Chair: Sander van Smaalen
Session Chair: Sylvain Ravy



Poster session abstracts

Radomír Kužel

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

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

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

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

Anna Maria Makal

University of Warsaw, Warszawa, Poland

Successive transitions to modulated states in the {R}Pt2Si2family

Elen Duverger-Nédellec1,2, Michal Falkowski2,3,4, Petr Doležal2, Volodymyr Buturlim2, Alexander Andreev3, Jérémy Forté5, Lise-Marie Chamoreau5, Ladislav Havela2

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

Local analysis of periodically modulated quasi-one-dimensional structures

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

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

Dynamical Properties of the Incommensuratly Modulated Rb2ZnCl4 Phase

Geoffroy de Laitre1, Surya Rohith Kotla2, Sander Van Smaalen2, Yvan Sidis3, Quentin Berrod3,4, Jean-Marc Zanotti3,4, Jacques Ollivier4, Stéphane Raymond4,5, Frédéric Bourdarot4,5, Andrea Piovano4, Christine Opagiste6, Stéphane Coindeau1,7, Marc de Boissieu1

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

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

Radosław Strzałka, Ireneusz Bugański, Janusz Wolny

AGH University of Science and Technology, Krakow, Poland

Dodecahedral Structures from D6 lattice

Nazife Ozdes Koca

Sultan Qaboos University, Muscat, Oman

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

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

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

Crystal symmetry for incommensurate helical and cycloidal modulations

Piotr Fabrykiewicz, Radosław Przeniosło, Izabela Sosnowska

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

Exploration of new quasicrystals and approximants by using machine learning

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

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

5:10pm - 6:10pmPoster - 36 Disordered: Disordered materials
Session Chair: Simon Billinge
Session Chair: Angela Trapananti



Poster session abstracts

Radomír Kužel

Preferred orientation in modified clay/polymer composite films

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

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

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

Hitoshi Abe1,2,3, Yasuhiro Niwa1, Masao Kimura1,2

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

Structural refinement of aqueous zirconium oxychloride using total scattering methods

Joe Andrew Rawlinson, Jennifer Elizabeth Readman

University of Central Lancashire, Preston, United Kingdom

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

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

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

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

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

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

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

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

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

The structure of bulk Al2O3 glass

Shinji Kohara1, Yohei Onodera2,1, Shuta Tahara3, Hideki Hashimoto4, Hidetaka Asoh4

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

Structure of sustainable lead-free low-melting vanadate glass

Yohei Onodera1,2, Shinji Kohara2, Takuya Aoyagi3, Takashi Naito3, Jens R. Stellhorn4, Shinya Hosokawa5, Hiroo Tajiri6, Alex C. Hannon7, László Pusztai8, Pál Jóvári8

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

5:10pm - 6:10pmPoster - 37 Biomineralization: Biomineralization, advanced biomimetic materials
Session Chair: Giuseppe Falini
Session Chair: Juan Manuel Garcia-Ruiz



Poster session abstracts

Radomír Kužel

Ecomorphological, behavioural and physiological patterns in otoliths

Quinzia Palazzo1,6, Marco Stagioni2, Steven Raaijmakers3, Robert G. Belleman3, Fiorella Prada4,6, Simona Fermani1, Jörg U. Hammel5, Jaap Kaandorp3, Stefano Goffredo4,6, Giuseppe Falini1,6

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

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

Anthea I. Arns1,2,3, Ralf Schiebel1, David Evans2, Lothar Fink3, Edith Alig3, Martin U. Schmidt3, Jolien Linckens2, Anne Jantschke4, Gerald H. Haug1,5

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

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

Joanna Bojarska

Technical University of Lodz, Poland, Lodz, Poland

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

Bryan Gencianeo Alamani

University of the Philippines Diliman, Quezon City, Philippines

Antimicrobial nanolayered and nanofibrous metal phosphates for prospective biomedical applications

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

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

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

Wei-Tsung Chuang

National Synchrotron Radiation Research Center, Hsinchu, Taiwan

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

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

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

5:10pm - 6:10pmPoster - 38 Energy: Materials for energy conversion and storage
Session Chair: Stefan Adams
Session Chair: Jean-Marc Joubert



Poster session abstracts

Radomír Kužel

Hydrogen bonding in hybrid organic-inorganic perovskite materials

Xiaoping Wang

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

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

Yelizaveta Morkhova1,2, Artem Kabanov1,2, Tillman Leisegang2,3, Manuel Rothenberger3, Vladislav Blatov1,2

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

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

Susan Schorr1,2, Joachim Breternitz1,3, Zhenyu Wang1,2

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

Crystal structure and Mössbauer studies of gallium iron borate single crystals

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

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

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

Kazuki Ishizaki1, Yuki Hagiwara1, Hideko Koshima2, Takuya Taniguchi3, Toru Asahi1,2

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

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

Alex Brown1, Bettina Schwaighofer2,3, Max Avdeev1,4, Bernt Johannessen5, Ivana Radosavljevic Evans2, Chris Ling1

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

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

Zanele Morerwa, Alice Brink, Andreas Roodt

University of The Free State, Pretoria, South Africa

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

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

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

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

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

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

LiFe2-xInxSbO6 Oxides as Li-ion Cathode Materials

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

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

Enigmatic Structure Property Behaviour in SOFC & SOEC electrolyte materials

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

University of the Witwatersrand, Johannesburg, South Africa

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

Shinobu Aoyagi1, Kazuhira Miwa1, Hitoshi Osawa2, Kunihisa Sugimoto2,3, Hiroaki Takeda4

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

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

Dr. Simon Welzmiller1, Eric Berthier2, Raphael Yerly3

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

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

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

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

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

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

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

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

Gugulethu Charmaine Nkala1,2, Sikhumbuzo Masina1, Caren Billing1, Roy Peter Forbes1, David Gordon Billing1,2

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

5:10pm - 6:10pmPoster - 39 Neutrons: Neutron scattering
Session Chair: Esko Oksanen
Session Chair: Matthew Paul Blakeley
Session Chair: Jiri Kulda



Poster session abstracts

Radomír Kužel

Identification of crystallographic planes of a polyhedral crystal at SENJU

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

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

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

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

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

Macromolecular Neutron Diffraction at the Heinz Maier-Leibnitz Zentrum

Andreas Ostermann1, Tobias E. Schrader2

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

Towards generalised diffraction integration software: neutron diffraction analysis in DIALS

David McDonagh1, David Waterman1,2

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

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

Gabriela C. Schröder1,2, Flora Meilleur1,2

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

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

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

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

Protein neutron diffraction experiment with dynamic nuclear polarization

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

Ibaraki University, Ibaraki, Japan

In search of anharmonic motion of H-atoms

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

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

5:10pm - 6:10pmPoster - 40 NMR: NMR crystallography
Session Chair: David Bryce
Session Chair: Martin Dracinsky



Poster session abstracts

Radomír Kužel

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

Cesar Leroy1, Thomas-Xavier Métro2, Danielle Laurencin1

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

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

Zainab Rehman

University of Warwick, Coventry, United Kingdom

6:10pm - 7:00pmKN-25: A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process and the Discovery of Inhibitors
Location: Club A
Session Chair: Julie Bouckaert

Glaucius Oliva


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

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

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

6:10pm - 7:00pmKN-26: Complexity in crystals and minerals
Location: Terrace 2A
Session Chair: Milan Rieder

Sergey Krivovichev


Natural polyoxometalates: diversity, complexity and divergence from synthetic chemistry

Sergey V. Krivovichev1,2

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

6:10pm - 7:00pmKN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind
Location: Terrace 2B
Session Chair: Abel MORENO

Juan Manuel García-Ruiz


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

Juan Manuel Garcia-Ruiz

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

7:10pm - 7:50pmPL-2: In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods
Location: Terrace 2A
Session Chair: Juergen Senker

Clare Grey 


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

Clare Grey

University of Cambridge, Cambridge, United Kingdom

7:50pm - 10:15pmIUCr-3: IUCr assembly
Location: Club H
Session Chair: Sven Lidin
Session Chair: Luc Van Meervelt
Session Chair: Alex Ashcroft

IUCr assembly 3

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