Microsymposia

Experimental setup with many micrometre-sized crystals, more bright and micrometre-seized beams, high-precision diffractometry with pixel –array detectors for high resolution structures.

Title Presenter
invited 30min

Serial synchrotron crystallography experiments at EMBL beamline P14 at PETRA III

Thomas Schneider
invited 30min

The long-wavelength macromolecular crystallography beamline I23 at Diamond Light Source

Ramona Duman
oral 20min

In vacuo X-ray data collection from graphene-wrapped protein crystals

Anna Warren
oral 20min

Sulfur SAD phasing at the Photon Factory macromolecular crystallography beamlines in Japan

Yusuke Yamada
oral 20min

3-D Data Collection strategy accounting radiation damage

Alexander Popov

X-ray Free Electron Lasers (XFELs) offer the possibility of novel structure determination due to their unprecedented brilliance and short pulse duration, which can mitigate the effects of radiation damage. This microsymposium will explore the advances in using XFELs for structure determination, both from an application and methodological point of view.

Title Presenter
invited 30min

High-resolution native structure analyses of supramacromolecular complexes susceptible to radiation damage

Hideo Ago
invited 30min

Data processing for serial crystallography: recent developments in CrystFEL

Thomas White
oral 20min

Improving resolution in serial crystallography

Kartik Ayyer
oral 20min

Identification of rogue datasets in serial crystallography

Greta Aßmann
oral 20min

Phase retrieval for randomly terminated finite crystals

Joe Chen

Recent developments at synchrotron beamlines are enabling users to collect very large numbers of diffraction data sets within a short time. This results in a downstream bottleneck and necessitates the development of software solutions for automated data processing and automated structure solution on the fly. In this microsymposium recent software developments allowing data processing and evaluation, as well as structure determination in parallel to data acquisition will be presented and discussed.

Title Presenter
invited 30min

Automated structure solution from multiple data sets

Santosh Panjikar
invited 30min

DIMPLE: A difference map pipeline for the rapid screening of crystals on the beamline

Ronan Keegan
oral 20min

Analysis of multi-crystal datasets with xia2

Richard Gildea
oral 20min

MoRDa, an automatic molecular replacement pipeline

Alexey Vagin
oral 20min

Automated solutions for fragment screening at the HZB MX beamlines

Karine Sparta

Recent developments in phasing (including S-SAD phasing), strategies in the refinement with a focus on roadmaps to tackle difficult structures (getting out of a hole).

Title Presenter
invited 30min

ARCIMBOLDO, an ab initio approach to MR phasing

Isabel Uson
invited 30min

ARP/wARP 7.5 and beyond

Victor Lamzin
oral 20min

Pitfalls of crystallographic reasoning, and linking crystallographic model and data quality

Kay Diederichs
oral 20min

Advances in synchrotron data collection protocols for experimental phasing

Aaron Finke
oral 20min

How well do we understand macromolecular crystals?

Andrea Thorn

This microsymposium will focus on the remarkable developments in the field of the structure and function of enzymes. It is now possible to visualize successive steps of an enzymatic reaction via the use of an XFEL, where one can collect serial femtosecond X-ray data. In parallel, the development of general photoactive reagents makes it easier to trigger enzymatic reactions in crystals. As more enzymes are found in integral membranes, it has become very exciting to compare their structure and functions to equivalent soluble enzymes. Finally, it has now become a key experimental practice to combine crystallography with a multitude of additional techniques to fully characterize the targets of interest, if in healthy systems or disease.

Title Presenter
invited 30min

New structures of Thermotoga maritima integral membrane pyrophosphatase suggest a conserved coupling mechanism for proton and sodium transport.

Adrian Goldman
invited 30min

Serial femtosecond crystallography: the dawn of a new era in structural biology

Petra Fromme
oral 20min

Effector proteins from pathogenic bacteria: focus on kinases

Miroslaw Cygler
oral 20min

An integrative approach targeting phosphatase-substrate complexes for new cancer drug design strategy

Andrew Wang
oral 20min

Towards a generalised approach for the time-resolved crystallographic study of enzymes

Diana Monteiro

This microsymposium will cover recent advances resulting from crystallographic and cryo electron microscopy based structure determinations of integral membrane proteins, membrane attached or spanning proteins, cell surface receptors (including extracellular domains and ligand recognition complexes) and secreted glycoproteins. We will include Interdisciplinary studies and analyses which relate function to structure within the remit of this microsymposium as well as the development of methodologies relevant for membrane protein structural biology.

Title Presenter
invited 30min

Structure, function, and inhibitors of the acid-gated Helicobacter pylori urea channel, an essential component for acid survival and chronic infectio

Hartmut Luecke
invited 30min

High-resolution structure and substrate and ion translocation mechanism of a di-carboxylate transporter

Oezkan Yildiz
oral 20min

Membrane-bound pyrophosphatase: A primary proton pump

Yuh-Ju Sun
oral 20min

General mechanism of function of TIR domains

Bostjan Kobe
oral 20min

Covalent host-targeting by thioester domains of Gram-positive pathogens

Miriam Walden

This microsymposium will cover both nucleic acids and protein-nucleic acid interactions. Nucleic acids form a range of novel structures in the crystal, and a frequent question from noncrystallographers is whether the structure seen in the crystal has biological relevance. We are therefore also interested in studies which combine a structural study with other investigations e.g. those correlating structure and spectroscopy or structure and function. We also include DNA as a building block in nanomachines.

Title Presenter
invited 30min

Recombinant multiprotein complex production: identification of a novel building block of the general transcription factor TFIID.

Simon Trowitzsch
invited 30min

Translational regulation of gene expression by Lin28 and Roquin

Udo Heinemann
oral 20min

When RNP meets RNP: The signal recognition particle and the ribosome

Klemens Wild
oral 20min

From sequence to nanostructure: a critical base pair in RNA k-turns that confers folding and structural characteristics, and correlates with biological function

Lin Huang
oral 20min

Structure of the human 80S ribosome

S. Kundhavai Natchiar

Structure and function of large molecular machines operating as motors ranging from muscle contraction, cell division and bacterial motility. This MS will also present recent structural insights into large molecular assemblies involved in various cellular processes including DNA replication, transcription and translation.

Title Presenter
invited 30min

Crystal structure of the influenza A polymerase bound to the viral RNA promoter

Alexander Pflug
invited 30min

Transporting cargo over long distances: insight from dynein/dynactin structures

Andrew Carter
oral 20min

Fidelity of translation: structural view

Alexey Rozov
oral 20min

Light-induced structural changes in a bacterial phytochrome

Heikki Takala
oral 20min

The crystal structure of the Na+-translocating NADH ubiquinone oxidoreductase from Vibrio cholerae

Guenter Fritz

Presentations of strategies and success stories of structural biology carried out in pharmaceutical environment. Molecular pharmacology and drug targeting, new directions based on structures of GPCRs – receptors functionality, selectivity and allosteric control; classical fragment-based drug discovery and crystallography.

Title Presenter
invited 30min

At play in the briar patch of epigenetics

Jim Kiefer
invited 30min

Current perspectives in fragment-based ligand discovery

Roderick Hubbard
oral 20min

Identification of novel allosteric inhibitors through Fragment-Based Drug Discovery and X-ray crystallography  

Puja Pathuri
oral 20min

Crystallographic fragment-screening – Results from the HZB-Marburg collaboration

F. Huschmann
oral 20min

Inhibition of human Aldehyde Dehydrogenase1 by the anti-tumor agent Duocarmycin

Sabine Schneider

Structural bioinformatics (SBI) concepts and tools play a very important and still growing role in several areas of macromolecular crystallography, from structure solution and validation to structure analysis and structure-based drug design. This microsymposium aims at providing a snapshot of current research in SBI areas like: analysis and predictions of 3D structures of biomacromolecules, protein-protein interface studies, development of tools and data bases and their use in structural biology, SBI in rational drug design. In addition to the above topics, contributions in any SBI area relevant to macromolecular crystallography are welcome.

Title Presenter
invited 30min

Proteopedia – a scientific ‘Wiki’ bridging the rift between 3D structure and function of biomacromolecules

Joel Sussman
invited 30min

Advances in PISA software for macromolecular assembly predictions from CCP4

Eugene Krissinel
oral 20min

AMPLE: exploiting structural bioinformatics developments to extend the reach of molecular replacement to difficult cases

Daniel Rigden
oral 20min

From protein sequence to function and structure with BAR+

Giuseppe Profiti
oral 20min

New protein main-chain conformational descriptors on the validation and improvement of automatic protein model building

Joana Pereira

When crystals are available, but standard X-ray crystallography fails to answer the important questions related to the structure and function of the sample, additional information from other, complementary techniques must be used. In the hybrid methods session, the integration of complementary approaches based on X-ray crystallography, electron crystallography, neutron crystallography, 2D crystallography, SAXS, NMR, EM and/or other techniques will be discussed. The requirement of hybrid approaches is not limited to either material or biological samples, or to small or large unit cells.

Title Presenter
invited 30min

Xen crystallography – choose your radiation

Tim Gruene
invited 30min

Two-dimensional membrane protein crystallography at X-FELs

Bill Pedrini
oral 20min

Analysis of flexible multidomain glycoproteins with SAXS, analytical ultracentrifugation, and torsion-angle molecular dynamics

Jordi Bella
oral 20min

Solving complex zeolite structures by combining electron crystallography, solid state NMR and powder X-ray diffraction

Xiaodong Zou
oral 20min

Structural insights into the conformation of the proline rich region of neuronal protein tau 

Ondrej Cehlar

The production of good quality crystals is still the rate-limiting step in most structural biology projects. In the first stage, crystallization trials must be screened and scored to obtain the initial crystals. Once crystals have been obtained, further work may be needed to improve their diffraction properties. This microsymposium will present recent developments in crystallogenesis, screening, methods to improve diffraction characteristics, and analysis of these results. The methods presented here will be useful and practical additions to the structural biologist's toolkit.

Title Presenter
invited 30min

Successful crystal formation – the journey from idea to fruition

Naomi Chayen
invited 30min

Protein crystal transformation – new insights by new techniques

Reiner Kiefersauer
oral 20min

The ins-and-out of a membrane protein; Structure-function through alternative crystallisation and harvesting approaches

Anna Polyakova
oral 20min

Making the most out of screening experiments.

Jia Tsing Ng
oral 20min

Protein crystal nucleation induced by ionic liquid-functionalized mineral particles

Magdalena Kowacz

Solving complex structures has become possible due to recent advances in diffraction methods and mathematical approaches to the phase problem. Using tomography, electron crystallography turned into an efficient method of structure analysis of nanocrystalline materials, whose advantage is evident when the initial material is polyphasic. It is now necessary to develop models that allow understanding the nature of structural hierarchies brought up by species with complex relations. Contributions increasing our knowledge of structural architectures in inorganic compounds, applications of experimental (including high pressure synthesis, X-ray and electron diffraction) and computational tools for research in structural topologies are welcome to this session.

Title Presenter
invited 30min

Decomposing electron diffraction signals from multi-component microstructures

Alex Eggeman
invited 30min

Complex metal hydrides: When powder diffraction needs help

Radovan Černý
oral 20min

Accurate structure refinement from electron diffraction tomography data

Lukáš Palatinus
oral 20min

Serial snapshot crystallography for materials science with SwissFEL    

Catherine Dejoie
oral 20min

The nanocluster approach to elucidate complex intermetallics

Davide Proserpio

Many important materials that dominate modern technology were first known to mineralogists. On the other hand, mineralogy needs new impacts for further development in the line of modern scientific achievements. The relation between crystal structure and properties of minerals and mineral-related materials is the key for technological benefit, even if this is not obvious when the mineral/compound is discovered. Contributions covering possible interactions between mineralogy and material science, including all aspects of both disciplines are warmly welcome to this session.

Title Presenter
invited 30min

Synthetic phases with mineral topology: crystal chemistry and physical properties.

Olga Yakubovich
invited 30min

High pressure synthesis and structural studies of zeolite/polymer nanocomposites

Julien Haines
oral 20min

Titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste.

Jennifer Readman
oral 20min

Naturally occuring metal-organic frameworks

Igor Huskić
oral 20min

A comprehensive analysis of the structure of imogolite nanotubes

Stéphan ROUZIERE

This session provides a spotlight on the overlap between different areas of crystallography, i.e. physical and chemical. It focuses on crystal structure property relationships, e.g. OLEDs, semiconductors, topological insulators, spin cross-over materials, NLO materials, molecular 3-D lattices, viz- metal-organic frameworks and their properties derived either form the structure of the molecular components or their assembly in three dimensions, viz. the crystal lattice. MOF properties such as catalytic activity, separation of chemicals species or entrapment of gas molecules or other guest can be correlated with structure of its components.

Title Presenter
invited 30min

Structure property relationships arising from anion order in solid oxynitrides

J. Paul Attfield
invited 30min

Design and synthesis of molecular materials: mixed crystals for finer engineering

Matteo Lusi
oral 20min

Energy-related aspects of complex metal borohydrides and higher boranes: Beyond hydrogen storage

Pascal Schouwink
oral 20min

Molecular rotors in nanoporous periodic architectures

Angiolina Comotti
oral 20min

Structure–property relationships in multiferroic metal­­–organic frameworks at high pressure

Ines Collings

The main topic of the symposium concerns the understanding of perovskites structure and functionality. Inherent flexibility of bond angles permits incorporation of cations of different size, causing distortions of the original structure, and crucially influencing the physical behaviour, including ferroelectric, ferromagnetic, conducting and multiferroic properties. Targeted modification of the perovskite lattice remains among the most challenging topics in materials science. Many perovskites exhibit real structures down to the nanoscale being a challenge for structure analysis using diffraction methods. Electron microscopy together with electron diffraction is a unique technique allowing the investigation of structure and distortions of the structure at nanoscale. In this session, we welcome contributions on materials studies of perovskite and other types of materials based on a known structure type with particular emphasis on lattice distortion analysis and correlation with the physical properties of the material.

Title Presenter
invited 30min

Exotic phases and strain in model perovskite under pressure.

Pierre Bouvier
invited 30min

Synthesis and structure-property relationships of polymer-templated mesoporous mixed-metal oxide thin films

Torsten Brezesinski
oral 20min

Dynamics of oxygen vacancies in strontium titanate

M. Zschornak
oral 20min

Room temperature polarisation and magnetisation in a bulk layered perovskite by control of octahedral tilt distortions  

Michael Pitcher
oral 20min

Imaging the dynamics of polar nanoregions in PbSc0.5Ta0.5O3 using transmission electron microscopy and ‘digital’ electron diffraction.

Ana Sanchez
oral 20min

Microstructural evolution of the ferroelectric solid solution xBiScO3-(1-x)PbTiO3 throughout its morphotropic phase boundary

Kaustuv Datta

For the development of new materials, the knowledge of the fundamental properties of materials at any scale is crucial in many areas of technology. The function of materials widely depends on the crystalline structure and the modification of that structure during the application. By applying different crystallographic methods either in the same environment as in an application (in situ) or to a fully operational device (in operando), the response to an external stimuli can be measured directly. In recent years many such studies have been performed on catalytic, piezoelectric, magnetic, battery materials. The goal of this symposium is to unite researchers utilizing a broad array of techniques that help to elucidate both basic functionality and system performance.

Title Presenter
invited 30min

In-situ neutron scattering studies of Li-ion batteries

Anatoliy Senyshyn
invited 30min

Analysis of complex phase transitions using time resolved XRPD data

Robert Dinnebier
oral 20min

Kinetics of strain mechanisms in functional materials: Stroboscopic powder diffraction on piezoceramics

Manuel Hinterstein
oral 20min

Real-time monitoring of the crystal / amorphous transformation in the β-trehalose molecular compound

William Pagnoux
oral 20min

In situ synchrotron PXRD studies of the formation and growth of nanoparticles under solvothermal conditions

Peter Nørby

This symposium will broadly cover thermoelectric materials. High-efficiency thermoelectric materials are important for direct thermal-to-electricity conversion and solid-state cooling. They play a significant role in our current challenge to develop alternative energy technologies to reduce our dependence on fossil fuels and reduce greenhouse gas emissions. Thermoelectrics should further be composed of nontoxic and abundant elements, be stable in air up to high temperatures, and simultaneously display large thermopower, large electrical conductivity and low thermal conductivity. This symposium will highlight state of art research and development in thermoelectric materials with a focus on their crystallography and nanostructures.

Title Presenter
invited 30min

Inhomogeneity and anisotropy of chemical bonding in thermoelectric materials

Yuri Grin
invited 30min

Structure dynamics relation of thermoelectric materials studied by neutron spectroscopy and ab initio calculations

Michael Koza
oral 20min

Thermoelectric properties of Cu-doped germanium antimony tellurides

Stefan Schwarzmüller
oral 20min

From tiny to tinier: combining techniques to reveal complex crystal intergrowths

Serena Tarantino
oral 20min

Transmission electron microscopy characterization of precipitate/matrix interfaces in doped Mn4Si7 thermoelectric crystal 

Andrey Orekhov

The large variety of topologies shown by the extended architectures observed in crystal is intriguing and the topological analysis of these structures has been the subject of numerous studies and different approaches have been devised for the rationalization and classification of these frameworks. The MS will be focused on the following topics: underlying nets in coordination networks and supramolecular networks (H-bonds, halogen-bonds and other secondary interactions); entanglement in periodic structures; interpenetration & properties; minimal surfaces; rod packings & nets; nanocluster and tilings in intermetallics and zeolites; cluster topology in polynuclear inorganic compounds.

Title Presenter
invited 30min

Lanthanide-organic frameworks for optical sensing and nanothermometry

João Rocha
invited 30min

Topological properties of crystal structures: from description to prediction

Vladislav Blatov
oral 20min

Space group of periodic cubic <110> six-way cylinder packing structures

Yoshinori Teshima
oral 20min

Fluorite-related framework in the Pd11As2L2 family of crystal structures

Oxana Karimova
oral 20min

Templation effects and novel ZIF structures by solid state synthesis

Ivana Brekalo

The MS will present multiple facets of high-pressure crystallography: materials synthesis and structural phenomena at high pressures, correlated electron systems under extreme conditions, hydrogen-rich solids and other functional materials under extreme conditions. Contributions on polymorphism and amorphization, aperiodic structures, molecular interactions are also welcome.

Title Presenter
invited 30min

Crystal chemistry of postperovskite-type AMX3 compounds

Yuichi Shirako
invited 30min

High-pressure high-temperature synthesis of new covalent metals  

Ulrich Schwarz
oral 20min

High pressure synthesis of bismuth disulfide, structural solution and its physical properties

Martin Bremholm
oral 20min

High-pressure synthesis of the new nickel borate HP-NiB4O7

Martin Schmitt
oral 20min

Extreme-pressure loading of fuel related gases into nanoporous materials: unusual uptake behaviour in a Sc-based metal-organic framework

Jorge Sotelo

New experimental and computational techniques in high-pressure science, such as ultrahigh pressures, high P-T conditions, low-temperature measurements on compression, methods of crystal structure determination and refinement, and new instrumentation in large-scale facilities, will be covered in this microsymposium.

Title Presenter
invited 30min

Combined use of x-ray diffuse and inelastic scattering for the vibrational spectroscopy – and beyond

Alexei Bosak
invited 30min

Extreme conditions beamline at Petra III, DESY: status and perspectives

Konstantin Glazyrin
oral 20min

OrientXplot – a program to analyse and display relative crystal orientations

Ross Angel
oral 20min

Effect of various pressure media on the compressibility of the pressure standard quartz

Katharina Scheidl
oral 20min

Development of a moderate pressure cell for the small molecule beamline I19 at Diamond Light Source.

Charlie McMonagle

This MS is focused on hot topics in chemistry where in situ crystallography is used to detect big changes induced by external stimuli. These include behaviour of porous and especially flexible frameworks, spin crossover systems, chemical reactions followed by crystallography, chemical sensors, large volume changes under high pressure (collapses) etc. Fast non-equilibrium systems, such as batteries, burning, and explosions are also of high interest. This MS is open to communities both in chemistry and physics, in operando and in situ crystallography and in high pressure research.

Title Presenter
invited 30min

Structural flexibility in prototypical zeolitic imidazolate frameworks

Michael Wharmby
invited 30min

Time-resolved X-ray diffraction reveals the origins of high dielectric and electromechanical responses in ferroelectrics.

Semën Gorfman
oral 20min

Crystallographic features of the dehydration of samarium and yttrium oxalate decahydrates.

Alexander Matvienko
oral 20min

The solvent-dependent continuous breathing behaviour of a wine-rack MOF

Elliot Carrington
oral 20min

Pressure-induced phase transitions to non-superconducting polymorphs in the Wadsley-type bronzes β-A0.33V2O5 (A = Li, Na)

Andrzej Grzechnik

Nanosized materials show important properties of high technological/biomedical interest, mostly dependent on the atomic/nanometer length scale of their structural features (local structure, size, defects, composition, and so on). Investigating these materials at the suitable length scale is of key importance to understand the mechanism underlying the functional properties and to suitably tailor novel synthetic routes. High-resolution imaging and diffraction techniques, based on focused electron or X-ray beams as well as novel approaches such as total scattering and ptychography, are well-suited for crystallographic characterization at the nanoscale. This microsymposium focuses on both materials properties and characterization methods related to nanoscale structures.

Title Presenter
invited 30min

Crystallography using electrons: a focus on thin film materials

Philippe Boullay
invited 30min

Structure to property relations of single MBE grown GaAs and InAs nanowires onto silicon (111) studied by X-ray nanodiffraction

Ullrich Pietsch
oral 20min

Exploring crystal structure, size and stoichiometry of lead chalcogenide QDs by x-ray total scattering and the Debye scattering equation

Antonietta Guagliardi
oral 20min

X-ray nano-diffraction of semiconductor nano-structures for photonic and electronic applications

Vincent Favre-Nicolin
oral 20min

Solvent-nanoparticle interfaces – source of solvent restructuring in solvation shells and disorder in nanoparticles

Mirijam Zobel

This microsymposium covers the vast field between perfectly ordered crystals and completely unordered matter, both of which are just idealizations of real solids. Presence of short range order in crystals gives rise to diffuse scattering in the diffraction patterns, and the analysis of these patterns allows understanding the ordering in imperfectly ordered materials. This microsymposium focuses on the theoretical, experimental and methodological development of the investigation of short-range order as well as on investigations of particular materials exhibiting diffuse scattering and interesting short-range order phenomena.

Title Presenter
invited 30min

Diffuse scattering experiments with relaxor ferroelectics: probing complexity of primitive cubic perovslite.

Dmitry Chernyshov
invited 30min

Short-range order in cubic RbNbWO6 and phase transition to tetragonal phase. Interpretation of X-ray diffuse scattering using group theory approach

Dorota Komornicka
oral 20min

Diffuse X-ray scattering from ion-irradiated crystals: Monte Carlo simulations using multi-processing and GPU-accelerated computing

Jayanth Channagiri
oral 20min

Fit of organic crystal structures to PDF Data

Dragica Prill
oral 20min

Electric ordering in metal-organic perovskites from total neutron scattering

Helen Duncan

Understanding magnetism and spin ordering on atomic level is fundamental in many hot topics of current solid-state physics and material science. The crystallographic analysis of magnetic structures is currently undergoing wittnessing a rapid development and an increased interest of the community. This microsymposium will be dedicated to all aspects of the research on magnetic structures, from the methodological advances through reports on interesting structures to their practical applications.

Title Presenter
invited 30min

Escaping the quantum critical singularity; modulated magnetism in PrPtAl.

Andrew Huxley
invited 30min

Symmetry-based computational tools and databases for magnetic crystallography in the Bilbao Crystallographic Server

Luis Elcoro
oral 20min

Multiferroic properties of GFO ferrite nanoparticles

Katarzyna Rećko
oral 20min

Structural and magnetic properties of the low dimensional fluoride β-FeF3.3H2O

Gwilherm Nenert
oral 20min

Study of charge and spin ordering, lattice distortion, and magnetoresistance in SrFeO3-δ

Chao-Hung Du

Modulation and modularity are structural features that appear to be much more common in all types of compounds than it was believed in the past. These features represent a challenge for crystallography in several ways – on one hand they often require especial approaches for their analysis including superspace description, and on the other hand they offer a vast field for the search of exotic structures and their properties. This microsymposium will cover the recent development in the analysis of building principles, structures and properties of these classes of materials.

Title Presenter
invited 30min

Frustrated octahedral tilting distortion in the incommensurately modulated perovskites

Artem Abakumov
invited 30min

Odd ones only – the systematic absences inCu3Sn and related structures

Carola Müller
oral 20min

Phase transitions and critical phenomena in aperiodic composite crystals

Céline Mariette
oral 20min

Allotwinning: the overlooked form of twinning

Berthold Stöger
oral 20min

The incommensurately modulated phase in (2-methylimidazolium) tetraiodobismuthate(III) thermochromic organic-inorganic hybrid

A. Gagor

Recent advances in electron diffraction methodologies, including the introduction of electron beam precession and electron diffraction tomography helped to establish electron crystallography into a recognized structure analysis method. In this session, we present recent developments in the electron crystallography methods with emphasis on (but not limited to) structure analysis, phase analysis and orientation mapping, as well as applications of new structure analysis techniques to electron diffraction data.

Title Presenter
invited 30min

Electron diffraction and imaging of 3D nanocrystals of pharmaceuticals, peptides and proteins

Jan Pieter Abrahams
invited 30min

Deformation mapping in theTEM by dark holography,nanobeam diffraction,geometrical phase analysis and precession electron diffraction. A comparison of the different techniques.

David Cooper
oral 20min

Structure refinement using ‘digital’ electron diffraction

Richard Beanland
oral 20min

Fast electron diffraction tomography

Mauro Gemmi
oral 20min

Pair Distribution Function calculated from electron diffraction data

Tatiana Gorelik

The quality of X-ray diffraction data and other related experimental measurements is a topic that never ceases to be topical in experimental charge density research. Recent technical advances in improving data quality e.g. with modern detectors will be discussed together with analytical tools and methods that help to ensure precision as well as accuracy. Single-crystal X-ray and neutron diffraction do not only allow to determine structure but also atomic displacements. Temperature dependence contains a wealth of information on dynamics and thermodynamics. This MS will also cover both these and other related theoretical aspects to model and analyze ADPs.

Title Presenter
invited 30min

XPAD, an hybrid pixel detector for charge density study on laboratory diffractometers

Wenger Emmanuel
invited 30min

Applications of hirshfeld surface analysis in crystal engineering and drug design

Simon Grabowsky
oral 20min

Hirshfeld Atom Refinement for determining hydrogen positions in routine X-ray experiments

Magdalena Woinska
oral 20min

On precision and accuracy of X-ray results – How to get better quality results from different X-ray diffraction experiments

Krzysztof Wozniak
oral 20min

Improved thermal motion description for improved density models: towards Quantum Dynamic Crystallography

Anna Hoser

Aperiodic crystals, including incommensurately modulated structures, composite crystals and quasicrystals, are a fascinating field of crystallography requiring complex theoretical approaches to explore the aperiodic long-range order and to understand the related unique properties and formation mechanisms. The MS will focus on the latest research on theoretical and methodological advances using diffraction and other methods for the structure determination and analysis of aperiodic crystals, for studying disorder and defects in quasicrystals, and how these structural features influence their physical and functional properties.

Title Presenter
invited 30min

Long range ordered magnetic and atomic structures of the quasicrystal approximant in the Tb-Au-Si system

Girma Gebresenbut
invited 30min

Statistical description of icosahedral quasicrystals

Radoslaw Strzalka
oral 20min

Three-dimensional eight-color structure

Shelomo BEN-ABRAHAM
oral 20min

Quasiperiodic canonical-cell tiling with cubic symmetry

Nobuhisa Fujita
oral 20min

Unit-cell twinning in quasicrystals

Erik Zupanič

Coordination compounds find a wide variety of applications due to their multiple and intriguing properties. Their ability to recognize, activate, catalyse, host, transport and signal guests, together with their optical and magnetic properties, just to name a few, make them play important roles in different area ranging from analytical chemistry to medicine, from material science to industry. Therefore, this MS aims to focus on the close link between structure and function in this class of compounds.
Crystallography of coordination complexes play a crucial role in discoveries of fine details of their molecular and crystal structure. It includes supramolecular interactions between coordination hosts and complexed substrates, like in Metal-Organic-Frameworks.

Title Presenter
invited 30min

Structure and function of coordination compounds for radiopharmaceutical application

Andreas Roodt
invited 30min

Hybrid porous materials

Michael Zaworotko
oral 20min

Guest-responsive metal-organic frameworks based on asymmetric bridging ligands

Susan Bourne
oral 20min

Giant pentaphosphaferrocene-based supramolecules

Alexander Virovets
oral 20min

Prohibited and allowed crystal-crystal transformations in phosphinate based coordination polymers

Annalisa Guerri

Inorganic crystal engineering has been increasingly used over recent years for generating a wide variety of molecular architectures and supramolecular arrangements, properly designed for the development of innovative molecular based materials, whose properties and functionalities are controlled through the choice of simple and suitable building-blocks. Therefore, the MS will focus on the rational design of molecular crystals engineered and targeted towards the obtainment of specific chemical and physical properties for advanced materials.

Title Presenter
invited 30min

Intra- and inter-molecular interactions for the understanding of stereoselective catalytic properties of chiral metal complexes

Fernando Lahoz
invited 30min

Quantification, systematics and modeling of mechanical effects in molecular crystals

Panče Naumov
oral 20min

Novel 1-D rhodium polymeric chain systems via rhodium-rhodium interactions

Carla Pretorius
oral 20min

Rational design of heterometallic molecular precursors

Evgeny Dikarev
oral 20min

Self-organization of the reaction-fracture coupled front on the mesoscopic scale caused by morphological instability at CuCl2·2H2O dehydration

Stanislav Chizhik

Halogen atoms tend to be located on the surface of molecules and therefore they are well positioned to participate in key molecular recognition events. Somewhat counterintuitively, halogen atoms, notably the heavier congeners, can form stabilizing interactions with electron-pair donors, and such halogen bonds display many characteristics than we typically associate with conventional hydrogen bonds (e.g. strength and directionality). Despite much interest in the nature and possible uses of halogen bonds, these interactions and their applications remain underexplored. This MS will highlight the structural consequences of halogen bonds in the solid state, and the way in which they can be utilized and explored in crystal engineering and more broadly in materials chemistry.

Title Presenter
invited 30min

Recent results with halogen bonds in crystal engineering

Gautam Desiraju
invited 30min

Perfluorinated azobenzenes for the design of new halogen-bonding molecules and photomechanical materials

Tomislav Friščić
oral 20min

Implication of halogen bonding in ligand substitution reactions: solid state studies

Marta Mosquera
oral 20min

Engineering ternary cocrystals by orthogonal hydrogen and halogen bonds

Filip Topić
oral 20min

Halogen bonding in host-guest compounds: Structures and kinetics of enclathration and desolvation.

Francoise Mystere Amombo Noa

Elastic materials that are capable of stimuli-responsive mechanical reconfiguration are indispensable for fabrication of mechanically tunable elements for actuation and energy harvesting, including flexible electronics. The advanced materials that will qualify for these applications in the future must fulfill an extended list of requirements including reversibility, rapid and controllable mechanical response that is proportional to the applied stimulus, and extended lifetime without fatigue. This microsymposium will include lectures that reflect the current status in the emerging fields of mechanical characterization and mechanically responsive crystalline materials.

Title Presenter
invited 30min

Photomechanical actuation in organic crystals: expansion, bending, coiling, twisting and peeling 

Rabih Al-Kaysi
invited 30min

Photomechanical effects in crystals: the role of temperature. A case study of linkage isomerization in [Co(NH3)5NO2]Cl(NO3).

Elena Boldyreva
oral 20min

Solid-state photodimerization of o-ethoxy-cinnamic acid

Demetrius Levendis
oral 20min

Identification of the cleavage planes in molecular crystals: topological and energetic aspects

Pavel Zolotarev
oral 20min

Solvent responsive 2D coordination networks: Breathing Materials

Gaelle Ramon

Design and preparation of multi-component molecular crystals represents the true synthetic part of crystal engineering. The possibility to combine molecular components provides vast potential to create new crystalline materials, and new opportunities to control materials properties. This MS is open for discussion of multi-component crystals of any type, including aspects of design, synthesis, crystal growth, structure and theoretical studies. A particular goal is to highlight the relationship between structure and properties, with a view towards targeted property design and materials application.

Title Presenter
invited 30min

Dynamics of porous metal-organic frameworks

Len Barbour
invited 30min

Form and function of co-crystals:  From molecular dating to explosive interactions

Christer Aakeröy
oral 20min

Solvent dependence of competitive hydrogen vs halogen bonded self-assembly processes in multi-component crystal formation

Craig Robertson
oral 20min

Inclusion chemistry: Guest species determining properties of multi-component crystals.

Gareth Lloyd
oral 20min

Applications of density functional theory to crystal structure solution for multicomponent crystals

David Edgeley

The Microsymposium is focused on the design, preparation and characterization of both molecular and framework porous materials. These systems undergo dynamic guest uptake/release processes and dynamic transformations of the host structure in response to guest transport. The mechanisms of dynamic solid-state phenomena, as well as the structural/energetic factors that influence both thermodynamics and kinetics will be addressed.
Crystallographic investigations of dynamic porous materials will be carried out in conjunction with theoretical,
physico-chemical and spectroscopic studies to elucidate structure-property relationships.

Title Presenter
invited 30min

Uptake and release of small molecules by flexible 1D coordination polymers that exhibit latent nanoporosity

Lee Brammer
invited 30min

Breathing porous molecular crystals

Kari Rissanen
oral 20min

Coordination metallacycles assembled into microporous materials

Luciano Marchio'
oral 20min

Structural behavior of highly hydrated cyclodextrin complexes

Janusz Lipkowski
oral 20min

Single-crystal-to-single-crystal transformations and porosity studies of mixed-ligand metal-organic frameworks

Clive Oliver

Molecular crystals represent an invaluable source of new views and data of hydrogen bonding, halogen bonding and other types of molecular interactions, such as interactions involving pi-bonds and cations, charge-transfer and van der Waals interactions. This MS is open to all novel contributions derived from crystal packing analysis (also complemented by spectroscopic, thermodynamic, and computational studies) which offer new insight into the fascinating world of intermolecular interactions. Both systematic studies and serendipitous findings are welcome.

Title Presenter
invited 30min

Systematic investigations on molecular crystals of boronic acids

Izabela Madura
invited 30min

Tailoring host-guest interactions for sensing with cavitands

Chiara Massera
oral 20min

In situ visualisation & evaluation of intermolecular interactions in 3D

Peter Wood
oral 20min

Design and fine-tuning of magnetic properties in organic salts of semiquinone radical

Krešimir Molčanov
oral 20min

Structural similarity in homologous families: the case of mandelic acids

Graham Tizzard

Crystallography serves as a tool to follow various solid-state transformations, including chemical reactions. It helps to elucidate there mechanisms in details. Polymorphism, proton movement, chemical reactions and, in general, all the transformations made possible by changes of pressure and/or temperature, as a function of experimental conditions or crystallization method can be the topic of this Microsymposium. We expect a special emphasis on structural aspects of the transformations studied by diffraction techniques, but using any complementary techniques like spectroscopy, DSC, theoretical calculations, etc. are equally welcome.

Title Presenter
invited 30min

Spin crossover materials: from molecular motion to switchable mechanical properties

Helena Shepherd
invited 30min

Structural changes induced in crystals by photochemical reactions at ambient and high pressure

Julia Bąkowicz
oral 20min

Understanding polymorph stability and phase transformations by combining ab-initio lattice dynamics, multi-temperature elastic scattering and inelastic scattering measurements.

Anders Madsen
oral 20min

Thermodynamics and kinetics of polymorphic transitions in amino acid crystals

Joost van den Ende
oral 20min

Photo-induced NO linkage isomerism in nitrosyl complexes : A photocrystallographic and infrared analysis

Nicolas CASARETTO

Difficult research cases in crystallography can many times only be faced by the cooperative use of complementary techniques. E.g.: powder diffraction + electron microscopy or NMR, IR and other spectroscopies for structure solution, thermodiffraction + calorimetry for time resolved experiments, etc. This MS would cover how other methods can supplement crystallography, or vice versa, and grant insight beyond.

Title Presenter
invited 30min

Methods for extracting and combining information from different datasets of crystalline samples

Rocco Caliandro
invited 30min

In crystallo optical spectroscopy at synchrotron beamlines – where we are at?

Florian Dworkowski
oral 20min

Solid State – Solutions to the Solution and vice versa

Dietmar Stalke
oral 20min

Charging fragments of fullerenes with multiple electrons: remarkable structural transformations and metal binding records from X-ray crystallography and 7Li NMR

Marina Petrukhina
oral 20min

Crystallisation in-situ – and much more – at the ESRF BioSAXS BM29 beamline

P. Pernot

This microsymposium will cover recent advances in instrumentation for neutron and X-ray crystallography, inclusive of optics, detector developments and data processing. Its contents will be of relevance to a wide range of disciplines such as powder diffraction, structural chemistry, and structural biology. Posters and talks that highlight game-changing developments arising through new technologies and facility developments in all these areas will be presented.

Title Presenter
invited 30min

Updates in single-crystal neutron diffraction

Silvia Capelli
invited 30min

Hierarchical description of the structural disorder in doped ceria compounds via real and reciprocal space analysis

Michela Brunelli
oral 20min

The EIGER detector for macromolecular crystallography

Arnau Casanas
oral 20min

Neutron macromolecular crystallography at the Institut Laue-Langevin

Matthew Blakeley
oral 20min

Indexing of multi-crystal snapshots collected with a broad bandpass beam

Stef Smeets

FEL and storage rings provide x-ray pulses on different time scale. The fs- pulses of FELs may allow for snap-shots of the structure of crystal materials with small life time. In addition it is well suited for studies of processes of electronic excitation and relaxation. On other hand storage rings allow for studies of processes on the time scale between microseconds to picoseconds covering various processes of excitation of the crystal lattice. In particular pump-probe techniques are well suited to for time resolved analysis after external excitation of the lattice.

Title Presenter
invited 30min

Microsecond-resolved in-situ SAXS/WAXS experiments on the nucleation and growth of CdS quantum dots along a free liquid jet

Andreas Magerl
invited 30min

Sample preparation and delivery for serial and time-resolved crystallography

Dominik Oberthuer
oral 20min

Serial femtosecond crystallography on in vivo grown crystals at SACLA – developments and results

Leonard Chavas
oral 20min

Direct observation of the excited state structure of a Ag(I)-Cu(I) complex

Radosław Kamiński
oral 20min

Investigation of ultrafast dynamics of a molecular diode (PyDMA) using time-resolved Laue diffraction

Sreevidya Thekku Veedu

Polycrystalline materials of various kinds, from biocrystals and pharmaceuticals, coordination polymers to inorganic solids, represent important materials for a number of applications. Because they are real material, often a single crystal is not attainable and they are only available in powder form. Their function and properties are determined by their crystal structure and microstructure, which can be both characterized by powder diffraction. This is a challenge due to difficulty of extracting the full information content from a powder pattern, which is often of lower quality because measured on real materials. The MS wants to focus on these challenges which require advanced experimental and analytical methods.

Title Presenter
invited 30min

Femtosecond X-ray powder diffraction

Michael Woerner
invited 30min

Multidimensional studies of heterogeneous working devices

Gavin Vaughan
oral 20min

Proving relaxor-type ferroelectricity in Pr-doped SrTiO3 by XRPD

Stefano Checchia
oral 20min

Clean and energy-efficient syntheses of  M-MOF-74 materials by mechanochemistry and accelerated ageing, monitored through in-situ powder x-ray diffraction

Patrick Julien
oral 20min

The crystal structure and decomposition properties of the first Al-based amidoborane from in situ x-ray powder diffraction

Iurii Dovgaliuk

The techniques produce three-dimensional pictures of objects using either absorption, phase contrast, or coherent imaging (including ptychography). Due to the different absorption properties, X-rays and neutrons behave as complementary methods, offering also different spatial resolution: from about 50 to 100 micrometers, with neutrons, and commonly about 1 micrometer, with synchrotron X-rays, when also resolution of about 50 nm can be obtained in exceptional cases (when suitable nano focusing is at work). Applications include structure of bones, car engines with circulation of fuel, fuel cells or lithium ion batteries. Applications & imaging methods will be central for this MS.

Title Presenter
invited 30min

Frontiers of phase-contrast computed tomography

Paola Coan
invited 30min

“Stop-and-go” in-situ tomography of dynamic processes – gas hydrate formation in sedimentary matrices

Andrzej Falenty
oral 20min

Water window ptychographic imaging with characterized coherent X-rays

Max Rose
oral 20min

In situ visualisation of dendritic growth in solidifying Ga – In alloys

Natalia Shevchenko
oral 20min

Random arrangement of the phase domains in single nanowires

Arman Davtyan

Thin films, in the form of either more traditional inorganic or novel promising organic semiconductors, are the subject of a wide scientific and technological interest, such as electronic, photovoltaic, sensors, light emitting devices. As an example, think to the appealing properties in terms of light weight, flexibility and low-cost production of polycrystalline organic molecular materials. Stress determination in textured thin films, thin film growth and structural analysis using X-ray diffraction and reflectivity is fundamental to the definition of mechanical and/or conductive properties. Highly specialized methodologies are necessary for a successful quantitative characterization. This MS will focus on advanced thin films for today’s technological needs and methods of analysis.

Title Presenter
invited 30min

Depth-dependent evolution of texture and stress in thin films

Mario Birkholz
invited 30min

Thiophene based molecules on solid surfaces: the appearance of polymorphs

Roland Resel
oral 20min

Interplay of microstructure defects in GaN layers

David Rafaja
oral 20min

Unravelling the mechanisms of and controlling molecular thin film growth

Stefan Kowarik
oral 20min

Growth and structural characterization of thin oriented Co3O4 (111) films prepared by decomposition of layered cobaltates

Radomir Kuzel

In recent years, a number of long-known algorithms were used for new software in crystallography. Possible examples are TLS refinement, map sharpening and VLD, but actually it should be impossible to find new software that is completely independent of traditional crystallographic developments. This MS should be dedicated to highlight such new applications rooted in previous algorithms, and should include re- purposing of non-crystallographic algorithms as well. Description of new programs and methods in both small molecule and macromolecular crystallography is welcome, ideally giving some brief perspective on the roots.

Title Presenter
invited 30min

MoPro software: a continual evolution and extension of algorithms from “MOlly for PROteins” to “MOlecular PROperties”.

Christian Jelsch
invited 30min

Rfree: a dinosaur marked for extinction?

Dusan Turk
oral 20min

Likelihood based molecular replacement model pruning in Phaser

Robert Oeffner
oral 20min

Structure solution of nanocrystalline organic compounds from non-indexed powder data using cross-correlation functions

Martin Schmidt
oral 20min

Use of clustering algorithms to combine partial solutions in reciprocal space

Claudia Millán

Chemical information has always played a key role in structure solution. For example, the use of bonds and angles in the form of restraints can help models adopt conformations more consistent with previous observation, whilst also stabilising refinement. As the amount of available structural information in various databases increases, it is becoming important to develop approaches to better utilise such information thus improving validation and the quality of future models and analyses. (proposed by SIG9)

Title Presenter
invited 30min

Use of chemical restraints in Phenix

Nigel Moriarty
invited 30min

Fitting ensemble models of disorder using a priori chemical structure information

Richard Cooper
oral 20min

SEQUENCE SLIDER: a multi sequence evaluator and its application in venomics

Rafael Borges
oral 20min

DSR – Enhanced modelling and refinement of disordered structures with SHELXL

Daniel Kratzert
oral 20min

Deriving a chemical context for protein-bound monosaccharides

Jon Agirre

Complex materials often are composed of atoms close to each other in the periodic table of elements; these elements often are hardly distinguishable in a conventional X-ray experiment due to nearly equal scattering powers. Resonant techniques using photon energies close to the fundamental absorption edge of one of the constituents yield site and valence selective contrast required for understanding the material properties, involving oxidation state analyses or phase transition studies. Methods such as DAFS, REfl-EXAFS, Hard- or Soft-X-ray Scattering/Diffraction/Reflectivity at resonance provide detailed insight – ranging from structural information to even very subtle electronic ordering. These methods are increasingly applied in material science and are worth to discuss in a special MS.

Title Presenter
invited 30min

Application of resonant X-ray scattering to thermoelectric materials that contain elements with similar electron counts

Oliver Oeckler
invited 30min

Electronic depth profiles with atomic layer resolution from Resonant X-ray Reflectivity

Jochen Geck
oral 20min

Towards to control the Dzyaloshinkii-Moriya interaction in chiral magnets with P213 crystal structure.

Vadim Dyadkin
oral 20min

The use of resonant X-ray diffraction to tune destructive interference as a highly sensitive probe for structural distortions

Carsten Richter
oral 20min

Atomic structure of nanoalloy catalysts by resonant high-energy XRD and atomic PDFs analysis

Valeri Petkov

It is the history of crystallography in the geographical area of the European Crystallographic Association which is the prime interest of this microsymposium. Necessarily the history of the ECA itself and its predecessor organization is included in this remit. Personal accounts and reminiscences of people and events, including descriptions on the birth and growth of crystallography in Europe, are of particular interest. The poster exhibition associated with the microsymposium is an excellent platform for the display of photographs and portraits.
The microsymposium is being organized by the Senior Crystallographers' GIG of the ECA.

Title Presenter
invited 30min

History of crystallography in Croatia

Biserka Kojić-Prodić
invited 30min

Close encounters with crystallographers who made  history

Davide Viterbo
oral 20min

A (very brief) history of macromolecular crystallography

Alexander Wlodawer
oral 20min

Nikola Tesla, scientist and inventor ‒ discovery of X-rays

Stanko Popović
oral 20min

European crystallography before the discovery of X-rays

Jean-Louis Hodeau

Topic of this microsymposium is crystallographic education at all levels: school, university and postgraduate. Novel methods, tools and computer software for teaching and/or visualization are all welcome. Popularization of crystallography is closely linked with teaching and gained a considerable momentum following the 2014 International Year of Crystallography. Various popularization projects, including workshops, software, web sites etc., especially those celebrating the IYCr are a part of this microsymposium.

Title Presenter
invited 30min

History as a tool for a crystallographic storyteller

Vladimir Stilinović
invited 30min

Passing the baton of knowledge: The Zurich School of Crystallography

Anthony Linden
oral 20min

Outreach of IYCr: an example of an hybrid approach in crystallography teaching

Martin Fark
oral 20min

The IUCr-UNESCO OpenLab project

Michele Zema
oral 20min

Interesting crystallography for young schoolkids: methodical receptions of teaching

Tatiana Eremina

The next steps after a PhD can often seem daunting and confusing for a young crystallographer. This microsymposium is intended to alleviate that stress by offering some answers and guidance to young crystallographers as well as senior Post-docs about when and how to start looking for a job; how to sell PhD’s qualities and qualifications to employers; how to start a career in academia or in industry and what is the difference between them; how to find any other alternative jobs for a PhD; and real life examples of the path of PhD graduates.

Title Presenter
invited 30min

How to start a career in industry as a crystallographer

Alessia Bacchi
invited 30min

Careers in industry following a PhD in crystallography

Rachel Macmaster
oral 20min

PhD in crystallography: report on 20 years work in industry

Mathias Meyer
oral 20min

Early career steps as a crystallographer in academia

Simon Coles
oral 20min

How to survive as a crystallographer in academia? 

Sine Larsen

Art objects and archaeological artefacts hold an inestimable value of cultural heritage. Fundamental crystallography, X-ray diffraction and modern crystallographic techniques are playing an ever-increasing role in uncovering the secrets of many works of art and archaeological artefacts from the past: whether it is clarifying the complex symmetry or asymmetry rules applied on the visual art, or revealing and identifying the structure and atomic composition of these treasures which are essential steps of the conservation and restoration of this historical and cultural wealth.

Title Presenter
invited 30min

Symmetry, light, materials: the crystallography of cultural heritage

Gilberto Artioli
invited 30min

Unveiling ancestral practices in the procurement and treatment of raw materials through mineralogical analysis

Giovanni Cavallo
oral 20min

Frank Allen: creating and using the Cambridge Structural Database System

Colin Groom