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: 6th Dec 2022, 01:10:09am CET

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Session Overview
Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-34: Fabrication and Characterization of Inhomogeneity-free Polymer Gels
Location: Club A
Session Chair: Marijana Đaković

Mitsushiro Shibayama


Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama1, Xiang Li2, Yui Tsuji2, Masato Ohira2

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

9:00am - 9:50amKN-35: The Science of Symmetry Breaking
Location: Terrace 2A
Session Chair: Oksana Zaharko

Harold Stokes


The science of symmetry breaking: A personal journey

Harold T Stokes

Brigham Young University, Provo, United States of America

9:00am - 9:50amKN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity
Location: Terrace 2B
Session Chair: John Richard Helliwell

Loes Kroon-Batenburg


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

Loes M.J. Kroon-Batenburg

Utrecht University, Utrecht, The Netherlands

9:50am - 10:20amMorning break 7: Coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-89: Fragment Screening, LCP, and Automation
Location: Club B
Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe

Invited: Martin Noble (UK), Kenton Longenecker (USA)

10:20am - 10:25am

Introduction to session

Alice Douangamath, Lisa J. Keefe

10:25am - 10:55am

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

Kenton Longenecker

AbbVie, North Chicago, United States of America

10:55am - 11:25am

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

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

Newcastle University, Newcastle upon Tyne, United Kingdom

11:25am - 11:45am

Using sound pulses to solve the crystal harvesting bottleneck

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

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

11:45am - 12:05pm

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

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

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

12:05pm - 12:25pm

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

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

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

12:25pm - 12:45pm

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

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

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

10:20am - 12:45pmMS-90: Structure solution and poorly crystalline materials
Location: Terrace 2A
Session Chair: Angela Altomare

Invited: Martin Schmidt (Germany), Katharine Page (USA)

10:20am - 10:25am

Introduction to session

Angela Altomare

10:25am - 10:55am

Wrong organic crystal structures solved and refined from powder data

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

Goethe Universitaet, Frankfurt am Main, Germany

10:55am - 11:25am

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

Katharine Page

University of Tennessee, Knoxville, United States of America

11:25am - 11:45am

Multiscale structural decoding of fibrous materials by SAXS and WAXD

Antonia Neels, Alex Dommann, Anjani Maurya

Empa, Materials Science and Technology

11:45am - 12:05pm

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

Dean DeLongchamp

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

12:05pm - 12:25pm

Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering

Jack Binns1, Patick Adams1, Cameron M. Kewish2,3, Tamar L. Greaves1, Andrew V. Martin1

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

12:25pm - 12:45pm

Using the Pair Angle Distribution Function for Analysing Protein Structure

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

RMIT Univeristy, Melbourne, Australia

10:20am - 12:45pmMS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches
Location: Club C
Session Chair: Mitsuhiro Shibayama
Session Chair: Jrjeng Ruan

Invited: Julia Kornfield (USA)Christine M. Papadakis (Germany)

10:20am - 10:25am

Introduction to session

Mitsuhiro Shibayama, Jrjeng Ruan

10:25am - 10:55am

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

Julia Kornfield

Caltech, Pasadena, United States of America

10:55am - 11:25am

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

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

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

11:25am - 11:45am

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

Daisuke Kawaguchi1,2, Shigeki Yonemori1, Yudai Ogata1, Noboru Miyata3, Tessei Yoshida3, Tsukasa Miyazaki3, Hiroyuki Aoki4,5, Keiji Tanaka1,2,6

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

11:45am - 12:05pm

Exploring the formation of Hf metal-organic frameworks

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

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

12:05pm - 12:25pm

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

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

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

12:25pm - 12:45pm

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

Chun-jen Su

National Synchrotron Radiation Research Center, Hsinchu, Taiwan

10:20am - 12:45pmMS-92 (34b): Structural biology of enzymes, mechanism and regulation II
Location: Club A
Session Chair: Mirjam Czjzek
10:20am - 10:50am

Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev1,2,3, Buse Isbilir1,2, Carlos Rojas-Cordova1,2, Anna Rubio-Cosials1, Lotte Lambertsen1, Alex Bateman3, Orsolya Barabas1,2

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

10:50am - 11:20am

Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

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

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

11:20am - 11:40am

Structural and mechanistic basis for protein glutamylation by the kinase fold

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

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

11:40am - 12:00pm

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

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

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

12:00pm - 12:20pm

Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

University of Liverpool, Liverpool, United Kingdom

12:20pm - 12:40pm

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

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

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

10:20am - 12:45pmMS-93: Non-covalent interactions in crystal engineering I
Location: Terrace 2B
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Invited: Deepak Chopra (India), Karah Knope (USA)

10:20am - 10:25am

Introduction to session

Giuseppe Resnati, Petra Bombicz

10:25am - 10:55am

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

Deepak Chopra

IISER Bhopal, Bhopal, India

10:55am - 11:25am

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

Karah E Knope

Georgetown University, Washington, United States of America

11:25am - 11:45am

Stacking interactions of chelate rings of transition metal complexes

Dušan P. Malenov, Snežana D. Zarić

University of Belgrade - Faculty of Chemistry, Belgrade, Serbia

11:45am - 12:05pm

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

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

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

12:05pm - 12:25pm

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

Bernadeta Prus1,2, Roland Boese1, Michał Cyrański1, Janusz Zachara2, Łukasz Dobrzycki1

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

12:25pm - 12:45pm

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

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

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

10:20am - 12:45pmMS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Location: Club D
Session Chair: Igor Huskić
Session Chair: Tomoji Ozeki

Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany)

10:20am - 10:25am

Introduction to session

Igor Huskić, Tomoji Ozeki

10:25am - 10:55am

Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials

Ulrich Kortz

Jacobs University, Bremen, Germany

10:55am - 11:25am

Exploration of organic minerals on Saturn’s moon Titan

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

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

11:25am - 11:45am

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

Tatsuhiro Kojima, Benny Wahyudianto, Takumi Konno

Osaka University, Osaka, Japan

11:45am - 12:05pm

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

Surojit Bhunia, Chilla Malla Reddy

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

12:05pm - 12:25pm

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

Faiza Habib, Derek Tocher, Claire Carmalt

University College London, London, United Kingdom

12:25pm - 12:45pm

Correlated Linker Disorder in Metal-Organic Frameworks

Emily Gabrielle Meekel

University of Oxford, Oxford, United Kingdom

10:20am - 12:45pmMS-95: Advanced methods for analysis of XAFS and crystallographic data
Location: 223-4
Session Chair: Marco Giorgetti
Session Chair: Paula Macarena Abdala

Invited: Paola D'angelo (Italy) Rocco Caliandro (Italy)

10:20am - 10:25am

Introduction to session

Marco Giorgetti, Paula Macarena Abdala

10:25am - 10:55am

Multivariate analysis of X-ray diffraction and XAFS data

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

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

10:55am - 11:25am

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

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy

11:25am - 11:45am

Analysis of XANES spectra for tektites using machine learning algorithms

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

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

11:45am - 12:05pm

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

Inga Pudza, Alexei Kuzmin

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

12:05pm - 12:25pm

Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev1, Aram Bugaev1,2, Alina Skorynina1, Sergey Guda1, Alexander Guda1, Alexander Soldatov1

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

10:20am - 12:45pmMS-96: Crystallography schools to promote interdisciplinarity in science
Location: Club H
Session Chair: Alice Brink
Session Chair: Serena Chiara Tarantino

Invited: Diego German Lamas (Argentina)Marielle Yasmine  Agbahoungbata (Benin)

10:20am - 10:25am

Introduction to session

Alice Brink, Serena Chiara Tarantino

10:25am - 10:55am

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

Diego Germán Lamas

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

10:55am - 11:25am

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

Marielle Yasmine AGBAHOUNGBATA1, Sourou Albert Sidoine BONOU1, Thierry d'ALMEIDA1,2, Michele ZEMA3, Sekazi MTINGWA4, Claude BORNA1

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

11:25am - 11:45am

Crystallographic education in real and reciprocal spacechromechrome

Dubravka Sisak Jung

DECTRIS, Baden-Daettwil, Switzerland

11:45am - 12:05pm

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

Leopoldo Suescun

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

12:05pm - 12:25pm

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

Louise Nicole Dawe

Wilfrid Laurier University, Waterloo, Canada

12:25pm - 12:45pm

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

Suzanna Ward, Ilaria Gimondi

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

10:20am - 12:45pmSMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures
Location: 221-2
Session Chair: Artem R Oganov
Session Chair: Alexander Goncharov

Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia)

10:20am - 10:25am

Introduction to session

Artem R Oganov, Alexander Goncharov

10:25am - 10:55am

Computational challenges in the search for better superconducting hydrides

Christopher James Pickard

University of Cambridge, Cambridge, United Kingdom

10:55am - 11:25am

Room-temperature superconductivity in compressed polyhydrides

Dmitrii Semenok

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

11:25am - 11:55am

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

Artem R Oganov

Skoltech, Moscow, Russian Federation

12:45pm - 2:45pmLunch 7: Lunches
Location: Exhibition and poster area
2:45pm - 5:10pmMS-100: Stimuli-responsive crystalline compounds
Location: Club B
Session Chair: Chiara Massera
Session Chair: Ivan Halasz

Invited: Tomce Runcevski (USA)Helena Shepherd (UK) 

2:45pm - 2:50pm

Introduction to session

Chiara Massera, Ivan Halasz

2:50pm - 3:20pm

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

Tomce Runcevski

Southern Methodist University, Dallas, United States of America

3:20pm - 3:50pm

Smart Molecular Materials: Synthesis, Structure and Properties

Helena Shepherd

University of Kent, Canterbury, United Kingdom

3:50pm - 4:10pm

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

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

University of Milano Bicocca, Milano, Italy

4:10pm - 4:30pm

Shape-memory effects in molecular crystals

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

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

4:30pm - 4:50pm

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

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

McGill University, Montréal, Canada

4:50pm - 5:10pm

Crystal locomotion driven by photo-triggered phase transition

Yuki Hagiwara1, Akifumi Takanabe1, Toru Asahi1,2, Hideko Koshima2

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

2:45pm - 5:10pmMS-101 (18b): Phase transitions in complex materials (structure and magnetism) II
Location: Club A
Session Chair: Yuichi Shimakawa
Session Chair: Alexandra Gibbs
2:45pm - 3:05pm

Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Northwestern University, Evanston, United States of America

3:05pm - 3:25pm

Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates1,2, Claire A. Murray3, Hanna L. B. Bostrom4, Emily M. Reynolds5, Andrew L. Goodwin2

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

3:25pm - 3:45pm

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

Gwilherm Nénert

Malvern Panalytical, Almelo, Netherlands, The

3:45pm - 4:05pm

Crystal structure of a new polymorph of Sr2TiO4 with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

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

4:05pm - 4:25pm

Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

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

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

4:25pm - 4:45pm

Phase transitions and magnetic structures in Epsilon-Fe2O3 nanoparticles

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

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

4:45pm - 5:05pm

Polytypism in layered AB2 solids

Emma Helen Wolpert1, Andrew L Goodwin2

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

2:45pm - 5:10pmMS-102: Crystallography using large volume presses and diamond anvil cells
Location: Terrace 2B
Session Chair: Shanti Deemyad
Session Chair: Ronald MILETICH

Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK)

2:45pm - 2:50pm

Introduction to session

Shanti Deemyad, Ronald Miletich

2:50pm - 3:20pm

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

Siddharth Saxena

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

3:20pm - 3:50pm

Materials synthesis and crystallography at extreme pressure-temperature conditions

Natalia Dubrovinskaia1, Leonid Dubrovinsky2

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

3:50pm - 4:10pm

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

Anna Gaydamaka1,2, Sergey Arkhipov1,2, Boris Zakharov1,2, Yurii Seryotkin1,3, Elena Boldyreva1,2

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

4:10pm - 4:30pm

Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek1, Demetrio Scelta1,2, Martin Ende3, Ronald Miletich3, Roberto Bini1,2,4, Mohamed Mezouar5, Gaston Garbarino5

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

4:30pm - 4:50pm

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

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

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

2:45pm - 5:10pmMS-103: XAS and crystallography allied for geomaterials and environmental problems
Location: 223-4
Session Chair: J. Fred Mosselmans
Session Chair: Annalisa Martucci

Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland)

2:45pm - 2:50pm

Introduction to session

J. Fred Mosselmans, Annalisa Martucci

2:50pm - 3:20pm

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

Giuseppe Cruciani

University of Ferrara, Ferrara, Italy

3:20pm - 3:50pm

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

Georgia Cametti1, Andreas C. Scheinost2,3, Sergey V. Churakov1,4

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

3:50pm - 4:10pm

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

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

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

4:10pm - 4:30pm

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

Carlotta Giacobbe1, Dario Di Giuseppe2,3, Alessandro Zoboli2, Paola Bonasoni4, Anna Moliterni5, Jonathan Wright1, Alessandro Gualtieri2

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

4:30pm - 4:50pm

Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

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

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

4:50pm - 5:10pm

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

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

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

2:45pm - 5:10pmMS-104: Diffraction imaging, grain mapping in materials and art
Location: Terrace 2A
Session Chair: Jonathan Paul Wright
Session Chair: Sine Larsen

Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium)

2:45pm - 2:50pm

Introduction to session

Jonathan Paul Wright, Sinex Larsen

2:50pm - 3:20pm

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

Frederik Vanmeert1,2, Steven de Meyer1, Arthur Gestels1, Steven Saverwyns2, Koen Janssens1

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

3:20pm - 3:50pm

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

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

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

3:50pm - 4:10pm

Trindex - 3D Grain Orientation Mapping with Neutron Imaging

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

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

4:10pm - 4:30pm

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

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

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

4:30pm - 4:50pm

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

Leora Dresselhaus-Marais

Lawrence Livermore National Lab, Livermore, United States of America

4:50pm - 5:10pm

Diffraction imaging and tomography investigations on the hydration of gypsum plaster

Michela La Bella1,2, Rogier Besselink2, Alexander E. S. Van Driessche2, Jonathan P. Wright1, Carlotta Giacobbe1, Alejandro Fernandez-Martinez2

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

2:45pm - 5:10pmMS-97: New methods to fight the pandemic
Location: Panorama
Session Chair: Jane Shelby Richardson
Session Chair: Nicholas Mark Pearce

Invited: Jasmine Young (USA), Tristan Croll (UK)

2:45pm - 2:50pm

Introduction to session

Jane Shelby Richardson, Nicholas Mark Pearce

2:50pm - 3:20pm

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

Tristan Ian Croll

University of Cambridge, Cambridge, United Kingdom

3:20pm - 3:50pm

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

Jasmine Y. Young

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

3:50pm - 4:15pm

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

Andrey Kovalevsky, Daniel Kneller, Leighton Coates

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

4:15pm - 4:40pm

The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)

Ali Ebrahim1,2, Blake T. Riley2, Desigan Kumaran3, Babak Andi4,5, Martin R. Fuchs4, Sean McSweeney4,5, Daniel A. Keedy2,6,7

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

4:40pm - 5:05pm

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

Agnel Praveen Joseph, Sony Malhotra, Martyn Winn

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

2:45pm - 5:10pmMS-98: 2D type crystals and their heterostructures
Location: Club C
Session Chair: Matteo Bosi
Session Chair: Adela Rodríguez-Romero

Invited: Eli Sutter (USA)Xinliang Feng (Germany)

2:45pm - 2:50pm

Introduction to session

Matteo Bosi, Adela Rodríguez-Romero

2:50pm - 3:20pm

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

Eli Sutter, Peter Sutter

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

3:20pm - 3:50pm

Advances in organic 2D crystals

Xinliang Feng

Technische Universitaet Dresden, Dresden, Germany

3:50pm - 4:10pm

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

Valeria Murgulov1, Catherine Schweinle2, Michael Daub1,2, Harald Hillebrecht1,2, Michael Fiederle1

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

4:10pm - 4:30pm

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

Aurelio Borzì1, Robert Zboray1, Simone Dolabella1,2, Alex Dommann1, Antonia Neels1,2

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

4:30pm - 4:50pm

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

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

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

2:45pm - 5:10pmMS-99: Non-covalent interactions in crystal engineering II
Location: Club D
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Invited: Andrea Pizzi (Italy), Christian Jelsch (France)

2:45pm - 2:50pm

Introduction to session

Giuseppe Resnati, Petra Bombicz

2:50pm - 3:20pm

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

Andrea Pizzi1, Tripathi Abhishek2,3,4, Andrea Daolio1, Zhifang Guo3, David Turner3,4, Glen Deacon3,4, Harkesh Singh2,4, Giuseppe Resnati1

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

3:20pm - 3:50pm

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

Christian Jelsch1, Yvon Bibila Bisseyou2, Benoît Guillot1

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

3:50pm - 4:10pm

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

Sergey G. Arkhipov1,2, Peter S. Sherin1,3, Alexey S. Kiryutin1,3, Vladimir A. Lazarenko4, Christian Tantardini5

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

4:10pm - 4:30pm

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

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

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

4:30pm - 4:50pm

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

Mateja Pisačić, Marijana Đaković

Faculty of Science, University of Zagreb, Zagreb, Croatia

4:50pm - 5:10pm

Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

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

McGill University, Montreal, Canada

5:10pm - 6:10pmAfternoon break 7: Coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 48 Fragment screening: Fragment screening
Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe



Poster session abstracts

Radomír Kužel

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

Tatjana Barthel1,3, Jan Wollenhaupt1, Gustavo M. A. Lima2, Markus C. Wahl3, Manfred S. Weiss1

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

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

William D. Figg Jr1, Michael A. McDonough1, Yu Nakashima1,3, Rasheduzzaman Chowdhury1,2, Christopher J. Schofield1

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

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

Tobias Krojer

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

5:10pm - 6:10pmPoster - 49 Non-covalent: Non-covalent interactions in crystal engineering
Session Chair: Petra Bombicz
Session Chair: Giuseppe Resnati



Poster session abstracts

Radomír Kužel

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

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

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

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

Jelena Blagojevic Filipovic1, Snezana Zaric2

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

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

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

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

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

Sourav De1, Laura Bereczki1,2, Amit Zodge3, Márton Kőrösi3, Tamás Holczbauer1,4, Edit Székely3, Petra Bombicz1

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

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

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

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

Interaction between metallocene units

Goran A. Bogdanovic, Sladjana B. Novakovic

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

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

Anna V. Vologzhanina, Alexander A. Korlyukov

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

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

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

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

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

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

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

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

Mahsa Armaghan, Walter Frank

Heinrich Heine University of Duesseldorf, Düsseldorf, Germany

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

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

University of Warsaw, Warsaw, Poland

σ-hole interaction properties of divalent sulfur

Albert Singa Lundemba

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

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

Daria Barbara Budzikur, Katarzyna Anna Ślepokura

University of Wrocław, Wrocław, Poland

The crystal structure of four solvates of a bisphenol derivative.

Mizuki Fujino1, Saori Gontani1, Takeshi Nakamura2, Shinya Matsumoto1

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

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

Lana Klara Hiscock, Maly Kenneth, Dawe Louise

Wilfrid Laurier University, Waterloo, Canada

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

Joanna Bojarska

Technical University of Lodz, Poland, Lodz, Poland

5:10pm - 6:10pmPoster - 50 High Pressure: High Pressure Crystallography
Session Chair: Przemyslaw Dera
Session Chair: Jon Henry Eggert
Session Chair: Lars Ehm
Session Chair: Vitali Prakapenka



Poster session abstracts

Radomír Kužel

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

Tilman Donath, Max Burian, Stefan Brandstetter

DECTRIS Ltd., 5405 Baden-Daettwil, Switzerland

Completeness of data in XRD experiments using Diamond Anvil Cell

Daniel Tchoń, Anna Makal

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

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

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

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

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

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

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

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

Vinícius E. S. Frehse1,2, Gustavo A. Lombardi1,2, José C. Corsaletti Filho1, Cris Adriano2, Ricardo D. dos Reis1, Guilherme A. Calligaris1

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

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

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

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

Polyamorphizationinduced superconductivity in Sb2Se3

Wenge Yang

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

New materials development utilizing mechanochemical synthesis

Phuong Quang Hoang Nguyen1, Warren McKenzie1, Dongzhou Zhang1,2, Jingui Xu1,2, Robert Rapp1, John Phillip Bradley1, Przemyslaw Dera1

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

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

Brahmanad Chakraborty1,2, Sumita Sura2, Nandini Garg1,2

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

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

Luhong Wang1, Arthur Haozhe Liu2

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

5:10pm - 6:10pmPoster - 51 Stimuli: Stimuli-responsive crystalline compounds
Session Chair: Chiara Massera
Session Chair: Ivan Halasz



Poster session abstracts

Radomír Kužel

Polymorphic tuning of a flexible organic crystal optical waveguide

Torvid Feiler1,2, Biswajit Bhattacharya1, Adam Michalchuk1, Seon-Young Rhim2, Vincent Schröder2,3, Emil List-Kratochvil2,3, Franziska Emmerling1,2

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

Mechanical Flexibility in 1D Coordination Polymer Crystals

Biswajit Bhattacharya, Adam Michalchuk, Franziska Emmerling

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

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

Saikat Mondal, C. Malla Reddy, Prasun K Mandal

IISER Kolkata, Mohanpur, India

Metal-like Ductility and Malleability in Organic Plastic Crystals

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

IISER Kolkata, Mohanpur, India

5:10pm - 6:10pmPoster - 52 Time-resolved: Time resolved phase evolution, interaction and crystallization in soft matter
Session Chair: Jrjeng Ruan
Session Chair: Mitsuhiro Shibayama



Poster session abstracts

Radomír Kužel

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

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

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

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

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

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

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

Iuliia Vladimirovna Kordonskaia1,2, Vladimir Igorevich Timofeev1,2, Yulia Alekseevna Dyakova1,2, Margarita Aleksandrovna Marchenkova1,2, Yura Vladimirovich Pisarevskiy1,2, Mikhail Valentinovich Kovalchuk1,2

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

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

Atsuomi Shundo1, Takuro Kogo2, Chi Wang3, Keiji Tanaka1,2

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

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

Chen-An Wang1,2, Jrjeng Ruan2, U-Ser Jeng1,3

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

5:10pm - 6:10pmPoster - 53 Phase transitions: Structure and phase transitions in advanced materials
Session Chair: Alexandra Gibbs
Session Chair: Yuichi Shimakawa



Poster session abstracts

Radomír Kužel

Substitutional doping of trirutiline transition metal antimonates, MSb2O6

Sneh Patel1,2, Hyung-Been Kang1, Helen Maynard-Casely3, Tilo Söhnel1,2

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

Tuning Expansion and Phase Transition Behavior in the Scandium Tungstate Family

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

The University of Toledo, Toledo, United States of America

Phase transition in CePt2Al2

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

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

Short-range charge density wave order in La1.88Sr0.12CuO4 under uniaxial pressure

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

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

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

Sander van Smaalen1, Sitaram Ramakrishnan1, Srinivasan Ramakrishnan2

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

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

Larissa Galao1,2, Ducinei Garcia3, Flavia Regina Estrada1

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

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

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

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

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

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

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

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

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

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

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa1, Toshio Kikuta2, Masaaki Ichiki3, Sota Sato4, Kazuhiko Ishikawa5, Toru Asahi6,7

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

Crystallography of silicon element: stable and metastable crystalline forms

Alexandre Courac (Kurakevych)

IMPMC - Sorbonne University, Paris, France

Crystal Structure of Protic Ionic Liquids and their hydrates

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

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

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

Johannes M. Meusburger1,2,3, Karen A. Hudson-Edwards1, Chiu C. Tang2, Eamonn Connolly2, Rich A. Crane1, A. Dominic Fortes3

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

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

Maria Książek1, Marek Weselski2, Joachim Kusz1, Robert Bronisz2

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

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

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

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

Operando PXRD and PDF Investigations of Disordering in NaCrO2-CrO2

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

University of Southern Denmark, Odense C, Denmark

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

Martin Aaskov Karlsen, Dorthe Bomholdt Ravnsbæk

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

Crystal Structures and Phase Transitions of the Methylammonium Tin Halide Perovskites

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

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

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

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

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

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

Jose de Jesus Velazquez Garcia1, Krishnayan Basuroy1, Darina Storozhuk1, Joanne Wong2, Serhiy Demeshko2, Franc Meyer2, Robert Henning3, Simone Techert1,4

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

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

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

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

Crystallization and nucleation study of transition metal struvite and related compounds

Stephanos Karafiludis, Tomasz M. Stawski, Franziska Emmerling

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

α phase lamellae orientation relationship in metastable β titanium alloys

Petr Harcuba1, Jana Šmilauerová1, Václav Holý2

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

5:10pm - 6:10pmPoster - 54 Methods: Methods

Date and time of the session to be determined.


Poster session abstracts

Radomír Kužel

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

Matthias Zschornak1,2, Christian Wagner1,2, Melanie Nentwich3, Dirk C. Meyer1, Karl Fischer4

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

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

Yuna Tatsumi, Yingquan Hao, Yusuke Shimoyama

Tokyo Institute of Technology, Tokyo, Japan

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

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

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

Towards real-time analysis of liquid jet alignment in SFX

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

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

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

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

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

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

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

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

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

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

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

Development of Reciprocal Space Mapping Software for Single Crystal Diffraction

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

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

Identifying problems in your single crystal diffraction data

Richard I. Cooper, David J. Watkin

University of Oxford, Oxford, United Kingdom

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

Pui Sum Yuen

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

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

Pui Sum Yuen

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

5:10pm - 6:10pmPoster - 55 XAFS: XAFS
Session Chair: Paula Macarena Abdala
Session Chair: Marco Giorgetti



Poster session abstracts

Radomír Kužel

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

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

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

Dispersion Refinements in the Range of Absorption Edges

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

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

Solving Self-Absorption in Fluorescence

Ryan McEvey Trevorah, Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

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

Elizaveta Kozyr, Aram Bugaev, Alina Skorynina, Alexander Soldatov

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

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

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

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

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

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

Southern federal university, Rostov on-Don, Russian Federation

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

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

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

6:10pm - 7:00pmPL-3: The structural biology of pathogenic amyloid fibrils
Location: Panorama

David Eisenberg


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

David Eisenberg

UCLA, Los Angeles, United States of America

7:00pm - 7:45pmClosing ceremony: Poster prizes, closing
Location: Panorama

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