Book of Abstract PUBLIC TALK ........................................................................................................  2 

Public Talk | Examining Old Paintings With New X-Ray Methods: A Fresh Look At And Below The Surface ......... 2 Public Talk | 106 Years Of Crystallography: What Has It Taught Us And Where Will It Lead? ............................... 3 

PLENARY .............................................................................................................  4 PL1 | The Cytomotive Switch In Actins And Tubulins ............................................................................................. 4 PL2 | Quantum Crystallographic Studies Of Advanced Materials ........................................................................... 5 

KEYNOTE .............................................................................................................  6 KN01 | Ground State Selection In Quantum Pyrochlore Magnets ........................................................................... 6 KN02 | New Experimental Techniques For Exploring Crystallization Pathways And Structural Properties Of Solids ...................................................................................................................................................................... 7 KN03 | Solar System Secrets Hidden In Quasicrystals ........................................................................................... 8 KN04 | Metal-Organic Frameworks As Chemical Reactors: X-Ray Crystallographic Snapshots Of The Confined State ........................................................................................................................................................ 9 KN05 | 40 Years Of Ccp4: Where We Are, How We Got Here And Where We Are Going ................................... 10 KN06 | Crystal Phase Control In Nanostructures As A Platform For Atomic Scale Tailoring Of Electronic, Optical And Chemical Properties. ......................................................................................................................... 11 KN07 | Chemistry And Crystallography At Ultra-High Pressures .......................................................................... 12 KN08 | Diffuse Scattering - Past, Present And Future........................................................................................... 13 KN09 | Fertilization At The Atomic Level - Marrying Basic Science And Reproductive Medicine .......................... 14 KN10 | One Million Structures And Counting: The Journey, The Insights, And The Future Of The Cambridge Structural Database .............................................................................................................................................. 15 KN11 | Enhancing The Success Of Macromolecular Crystallization ..................................................................... 16 KN12 | Application To E-Precession In Transmission Electron Microscope: Phase And Orientation Map ............ 17 KN13 | Mesophase Mirabilis. The Lipid Cubic Phase As A System For Investigating Membrane Proteins .......... 18 KN14 | Capturing Functional Nanostructures And Their Interfaces With Neutron Total Scattering ....................... 19 KN15 | Changing Times In Structural Virology ...................................................................................................... 20 KN16 | Unusual Magnetic Orderings From The Interplay Of Triangular Topology And Magnetic Anisotropy ....... 21 

MS01: SERIAL APPROACHES IN CRYSTALLOGRAPHY ...................................................... 2 MS01-01 | Elucidation Of No Reduction Mechanism In Soluble No Reductase By Time-Resolved Crystallography With Photosensitive Caged Compound ......................................................................................... 2 MS01-02 | A Tale Of Two Sources: Serial Crystallography At Synchrotrons And Xfels .......................................... 3 MS01-03 | Swissmx: A New, Versatile Instrument For Fixed Target Femtosecond Macromolecular Crystallography At Swissfel ..................................................................................................................................... 4 MS01-04 | Ultra-Fast Raster-Scanning Synchrotron Serial Micro-Crystallography ................................................. 5 MS01-05 | Measuring The Dose: Photoelectron Escape In Micro-Crystals ............................................................. 6 MS01-P01 | Data Analysis Infrastructure for Serial Crystallography Experiments at the EuXFEL .......................... 7 MS01-P02 | TREXX: a new endstation for serial time-resolved crystallography at PETRA-III ................................ 8 MS01-P03 | MicroMAX - New Possibilities for Serial Crystallography..................................................................... 9 MS01-P04 | MetalJet source enabling advanced protein crystallography ............................................................. 10 MS01-P05 | Serial crystallography at the ESRF Extremely Brilliant Source: The ID29 upgrade project ............... 11 MS01-P06 | Better SAUC -- Improving the Identification of Nearby Cells ............................................................. 12 MS01-P07 | Optimized design for new scientific opportunities in macromolecular crystallography at the future microfocus XAIRA beamline ................................................................................................................................. 13 MS01-P08 | Development of serial millisecond crystallography at BioMAX beamline .......................................... 14 MS01-P09 | P11 at PETRA III: A Versatile Beamline for Serial and High-Throughput Crystallography ................ 15 MS01-P10 | Liquid Application Method for time-resolved Analyses (LAMA) by serial synchrotron crystallography ...................................................................................................................................................... 16 MS01-P101 -LATE | P14 TREXX: First Results from the Jurassic Beamline ........................................................ 17 

MS02: FRAGMENT/LIGAND BINDING: TOOLS DEVELOPMENT ....................................... 18 MS02-01 | How not to Shoot Yourself into the Foot .............................................................................................. 18 MS02-02 | Polder Maps: Improving OMIT Maps for Ligand Building and Validation ............................................. 19 MS02-03 | FragMAX - The New Fragment Screening Facility of MAX IV Laboratory ........................................... 20 MS02-04 | Automated, Remote-Controlled Ligand Screening Pipelines for Drug Discovery ................................ 21 MS02-05 | Structure-Based Fragment Screening on Dynamin GTPase Domain .................................................. 22 MS02-P01 | Structure-based drug design to tackle disorders of haem biosynthesis ............................................ 23 MS02-P02 | Getting the most from your crystals through the full automation of complex experiments ................. 24 

 

 

MS02-P03 | PanDDA: extracting ligand-bound protein states from conventionally uninterpretable crystallographic electron density ........................................................................................................................... 25 MS02-P04 | A Case Study of Fragment Screening: Protein Kinase A and PIM1-Kinase ...................................... 26 MS02-P05 | New fully Automatic measurement MX beamline BL45XU at SPring-8 ............................................. 27 MS02-P06 | Fragment screening project management web application - FragMAX ............................................. 28 MS02-P103 LATE | Long-Wavelength Native SAD Phasing at BL13-XALOC enabled by the presence of an Helium Cone ......................................................................................................................................................... 29 

MS03: CRYSTALLISATION AND BIOPHYSICAL CHARACTERISATION ................................... 30 MS03-01 | Protein Thermodynamic Parameters to Understand and Guide Crystallisation ................................... 30 MS03-02 | High-Throughput Thermal Stability Approaches for Sample Optimization ........................................... 31 MS03-03 | In Numbers: Initial Screening at the MRC-LMB Protein Crystallization Facility ................................... 32 MS03-04 | Biophysical Methods to Aid Protein Crystallization in a Pharmaceutical Setting .................................. 33 MS03-05 | High-Throughput Stability Screening of Integral Membrane Proteins .................................................. 34 MS03-P01 | Structural Basis of Inactivation of Human Counterpart of Mouse Motor Neuron Degeneration 2 Mutant in Serine Protease HtrA2 .......................................................................................................................... 35 MS03-P02 | The MORPHEUS protein crystallisation screens .............................................................................. 36 MS03-P03 | Molecular investigation of muscle Z-disc assembly centered on the complex human a-actinin isoform-2 and ZASP .............................................................................................................................................. 37 MS03-P04 | Crystal structure of an anti-tumour antibody in complex with a tumour-specific antigen ................... 38 MS03-P05 | Invitation to perform experiments on high end instruments: Centre of Molecular Structure in BIOCEV ................................................................................................................................................................ 39 MS03-P06 | Crystal Production And Structure Solution Thanks To The Nucleating And Phasing Agent, Crystallophore. ...................................................................................................................................................... 40 MS03-P07 | Structural And Biophysical Analysis Of The Pyridoxal Phosphate Synthase From Plasmodium Vivax ..................................................................................................................................................................... 41 MS03-P08 | The Role Of Odd In The Biosynthesis Of Medically Important Alkaloids ........................................... 42 MS03-P09 | Crystal Structure Of Human Amacr Provides Insight Into Substrate Recognition And Catalytic Mechanism ............................................................................................................................................................ 43 MS03-P10 | Sec-Saxs Analysis Of Oligomeric States Of Human Nkr-P1 With Its Ligand Llt1 In Solution ............ 44 MS03-P11 | A Reliable And Versatile Tool For High-End In-House Structural Studies ......................................... 45 MS03-P12 | All-In-One Sample Holder For Macromolecular Crystallography ....................................................... 46 MS03-P13 | Profilins and the quest for structure-based IgE-epitope mapping ...................................................... 47 MS03-P14 | One Step Co-Purification And Crystallization Of Three Soluble Proteins From Cyanobacteria, The Unique Crystallization Properties Of C-Phycocyanin ..................................................................................... 48 MS03-P15 | Novel Biochemical Bases For Nuclear Factor I X (NFIX) .................................................................. 49 MS03-P16 | Dynamic Formation And Internal Order Of Liquid Dense Protein Clusters Beyond Crystallography ..................................................................................................................................................... 50 MS03-P17 | Crystal And Solution Structures Of SH2 Domain Of Signaling Molecule In Complex With The Co-Stimulatory Receptor CD28 ............................................................................................................................. 51 MS03-P19 | Structural Determinants Of The Interaction Specificity At The G And Nc Interfaces Of Human Septins .................................................................................................................................................................. 52 MS03-P20 | The Sod1-Hccs Mechanism Involved In Copper Homeostasis .......................................................... 53 MS03-P21 | The N-terminal Domain of Lactobacillus acidophilus SlpA promotes Self-Assembly of the S-Layer Array ........................................................................................................................................................... 54 MS03-P22 | Crystal Structure Of Histone Chaperone Anti Silencing Function 1 (Asf1) From Plasmodium Falciparum And Its Biochemical Characterization ................................................................................................. 55 MS03-P23 | The Crystal Structure Of The Major Olive Pollen Allergen Ole E 1 ................................................... 56 MS03-P24 | Preliminary Diffraction Experiments On The E.Coli Toxin Sat ........................................................... 57 MS03-P105 LATE | ContaMiner and ContaBase: Automated Identification of Unwantedly Crystallized Protein Contaminants ........................................................................................................................................................ 58 MS03-P107 - LATE | Keeping Muscle Proteins In Shape – UCS-Proteins Acting As Myosin-Specific Quality Control Factors ..................................................................................................................................................... 59 MS03-P109 - LATE | How The Parg Protein Mark Keeps The Stress Response Kinase Mcsb Under Control ..... 60 MS03-P111 - LATE | Dna Relaxase Traa Of The G+ Plasmid Pip501 As Key Player In Bacterial Conjugation ... 61 

MS04: PROGRESS (METHODS) IN HIGH RESOLUTION CRYO‐EM ................................... 62 MS04-01 | Mechanisms Of C-Ring Protonation And Flexible F1-Fo Coupling In A Mitochondrial Atp Synthase .. 62 MS04-02 | Recent Advances in Cryo-Electron Tomography for In Situ Structural Biology ................................... 63 MS04-03 | A New and Simple Method for Cryo-EM Specimen Preparation .......................................................... 64 MS04-04 | Automated Interpretation of Cryo-EM Density Maps with Convolutional Neural Networks .................. 65 MS04-05 | Micro Electron Diffraction is a Quick and Versatile Tool for Structure Determination of Macromolecules and Small Molecules .................................................................................................................. 66 MS04-P01 | CCP-EM: the Collaborative Computational Project for Electron cryo-Microscopy ............................. 67 

 

 

MS04-P02 - CANCELLED | Tools for validation of maps and atomic model fits in Single Particle Cryo-EM ........ 68 MS04-P03 | Efficient Real-Space Refinement For Cryo-Em And Crystallography ................................................ 69 MS04-P113 - LATE | Beam-Induced Movement Attenuation With Single Wall Carbon Nanotubes ...................... 70 

MS05: PROTEINS IN SIGNALLING (INCLUDING MEMBRANE PROTEINS) ............................ 71 MS05-01 | Protein Conformational and Oligomeric Rearrangements Control Intercellular Signaling .................... 71 MS05-02 | Structural Insights into Signal Processing to Chromatin ...................................................................... 72 MS05-03 | Transport Of Enantiomeric Neurotransmitters By Slc1a Family Of Proteins ........................................ 73 MS05-04 | Structural Basis for CD96 Immune Receptor Recognition of Nectin-like Protein-5, CD155 ................. 74 MS05-05 | Analysis of Cytomegalovirus Immune Evasion Protein UL144 Glycosylation Profile Revealed its Role in Immune Recognition ................................................................................................................................. 75 MS05-P01 | The Critical Role Of The Fourth Position Of The Vxgfl Motif Of Pp2cs From Oryza Sativa In Regulation Of Aba Responsiveness ..................................................................................................................... 76 MS05-P02 | Structural Studies of Type II TNF-a from Orange-spotted Grouper, Epinephelus coioides ............... 77 MS05-P115 LATE | Structural studies of the atypical SLAMF3 receptor............................................................... 78 MS05-P117 LATE | The BEP1 Fic-domain: Unravelling the mechanism of narrow selectivity towards Rac GTPases ............................................................................................................................................................... 79 MS05-139 LATE | Structural Characterization of the Linear Ubiquitin Chain Assembly Complex ......................... 80 

MS06: PROTEINS‐NUCLEIC‐ACID INTERACTIONS ........................................................ 81 MS06-01 | Structural Studies of the Leading Strand DNA Polymerase in Eukaryotes .......................................... 81 MS06-02 | Structural Basis of Ribosomal RNA Synthesis in Bacteria ................................................................... 82 MS06-03 | RNA Translocation Mechanism of Spliceosomal DEAH-box ATPases ................................................ 83 MS06-04 | Molecular Mechanisms of TREX1 in DNA Repair and Immune Silencing ........................................... 84 MS06-05 | Structural Alphabets for Conformational Analysis of Nucleic Acids ..................................................... 85 MS06-P01 | Structural Insights In A Mitochondrial Nucleoid Maintenance Factor ................................................ 86 MS06-P02 | Structural basis for RNA translocation and NTP hydrolysis by the Zika virus NS3 helicase ............. 87 MS06-P03 | Structural Studies of Temperate Phage Genetic Switches ................................................................ 88 MS06-P04 | Chromosome partitioning system, ParABS ....................................................................................... 89 MS06-P05 | Molecular Basis Of Self-Induced Genomic Degradation Inhibition By The Sub-Nanomolar Interaction Of Nin With Nuca And Nucb Endonucleases ...................................................................................... 90 MS06-P06 | Structure and function of S. aureus YabJ as a novel chlorination-induced ribonuclease .................. 91 MS06-P07 | Structural Study Two Different Forms Of Smap From Halobacterium Salinarum Which Have A Different Rna-Binding Ability ................................................................................................................................. 92 MS06-P08 | Use Of The Cocomaps Web Server To Analyze And Visualize The Interface Of Biomolecular Complexes In Crystal Structures ........................................................................................................................... 93 

MS07: STRUCTURAL ENZYMOLOGY ......................................................................... 94 MS07-01 | Taking Crystallographic Snapshots of Vitamin B6 Biosynthesis and Treating Specific Radiation Damage ................................................................................................................................................................ 94 MS07-02 | Crystallographic Enzymology: Using Synchrotroton Radiation for High Resolution in Space and Time ...................................................................................................................................................................... 95 MS07-03 | Watching an Enzyme at Work: Breaking the Strongest Single Bond in Organic Chemistry ................ 96 MS07-04 | The Neutron Structure of Leishmania Mexicana Triose Phosphate Isomerase with Transition State Mimics Reveals General Base Catalyst ....................................................................................................... 97 MS07-05 | Arabidopsis and Chlamydomonas Phosphoribulokinase Crystal Structures Complete the Redox Structural Proteome of the Calvin-Benson Cycle .................................................................................................. 98 MS07-P01 | Crystal structure of the cell wall binding domain of a novel bacteriophage PBC5 endolysin and its peptidoglycan interaction .................................................................................................................................. 99 MS07-P02 | Oncogenic KRAS G12C mutation derived inhibitor development .................................................... 100 MS07-P03 | Structural and functional characterization of Phosphoglucomutase 5 ............................................. 101 MS07-P04 | Regioselective Carboxylation by Prenylated Flavin and Mn-Dependent Decarboxylases ............... 102 MS07-P05 | Studying the structural basis for selectivity in complexes of peptide inhibitors and serine-proteases of the complement system ................................................................................................................. 103 MS07-P06 | Covalent bond between side chains of tryptophan and histidine in bilirubin oxidase is essential for substrate binding ........................................................................................................................................... 104 MS07-P07 | Beetle Luciferases and their Color Emission ................................................................................... 105 MS07-P08 | New structural insight into the well known peptide flip observed in flavodoxins. ............................. 106 MS07-P09 | Active site evolution in biomass degrading enzymes ...................................................................... 107 MS07-P10 | Interdomain Conformational Flexibility Of The Peptidoglycan N-Acetylglucosaminidases Of Staphylococcus Aureus ...................................................................................................................................... 108 MS07-P11 | Differences In Crystallization Of Several Selected Haloalkane Dehalogenases And Their Mutation Variants ................................................................................................................................................ 109 MS07-P12 | Enzymatic control of O2 reactivity and functionalization of the flavin cofactor ................................. 110 

 

 

MS07-P13 | Enzyme Activation by a Flavoprotein Redox Network ..................................................................... 111 MS07-P14 | Competitive binding of potential drug molecules at the active site of an acylpeptide-hydrolase...... 112 MS07-P15 | Structural insight in peptidyl substrate binding to cysteine cathepsins ............................................ 113 MS07-P16 | Structural and mutational investigation of psychrophilic adenylate kinase reveals the importance of hydrophobic packing in protein thermal stability .............................................................................................. 114 MS07-P17 | Porphyromonas gingivalis Tpr protease zymogen resembles calpain-calpastatin complex. ........... 115 MS07-P18 | High-resolution dimeric crystal structures of wild-type and mutant Aspergillus niger glucose oxidase ............................................................................................................................................................... 116 MS07-P19 | Neutron protein crystallography at the Heinz Maier-Leibnitz Zentrum (MLZ): New developments and recent application examples ......................................................................................................................... 117 MS07-P20 | Selective Inhibition Of Astacin Metallopeptidases By Mammalian Fetuin-B .................................... 118 MS07-P21 | Structure-Function Characterisation Of Novel Galactosidases From Lactobacillus Plantarum: Exploring The Link Between Gut Bacteria And Lipid Levels ............................................................................... 119 MS07-P22 | Structural Comparison Of Two Mammalian Multicopper Oxidases, Hephaestin And Ceruloplasmin ..................................................................................................................................................... 120 MS07-P119 LATE | Crystal Structure Of The Crenarchaeal Membrane Family-2 Glycosyltransferase Reveals A Minimal Cellulose-Synthase Framework .......................................................................................................... 121 

MS08: HOT STRUCTURES ................................................................................... 122 MS08-01 | Capturing Reaction Intermediates Of The Water Oxidation Reaction In Photosystem II At X-Ray Free Electron Lasers ........................................................................................................................................... 122 MS08-02 | Structural Basis of Adamantane Resistance in the Influenza A M2 Proton Channel ......................... 123 MS08-03 | Structural Analysis of Chloroplast Tail-Anchored Membrane Protein Recognition by ArsA1 ............. 124 MS08-04 | Structural Basis of A-Actinin-2/Titin Interaction in the Z-Disk............................................................. 125 MS08-05 | Structure Of A-Actinin-2/Fatz-1 Fuzzy Complex And Implications In Z-Disk Formation Via Phase Separation........................................................................................................................................................... 126 MS08-P01 | Regulation Of P97 Atpase Activity By Cofactor-Mediated Remodeling And Post-Translational Modification ......................................................................................................................................................... 127 MS08-P02 | Structure Of The A-Actinin Actin-Binding Domain/F-Actin Complex ................................................ 128 MS08-P03 | Traf Is An Essential Factor Of The Pip501 Type Iv Secretion System (T4ss) And Exhibits Structural Homology With The T7ss Protein Essb Of Staphylococcus Aureus. .................................................. 129 MS08-P04 | Structural Basis Of Ascorbate-Dependent Iron Reduction By Human Dcytb Involved In Intestinal Iron Absorption .................................................................................................................................................... 130 MS08-P05 | Atomic Structure Of Potato Virus X, The Prototype Of The Alphaflexviridae Virus Family .............. 131 MS08-P06 | Crystal Structure Of UHRF1:LIG1 Complex Revealed Structural Change Of UHRF1 And The Key Residues For High Affinity Binding .............................................................................................................. 132 MS08-P07 | Crystal Structures Of Streptococcus Pyogenes Cas1 And Cas2 In The Type II-A CRISPR-Cas System ................................................................................................................................................................ 133 MS08-P09 | Structural Study For Recognition Of Ubiquitylated Histone H3 By DNA Methyltransferase ............ 135 MS08-P121 LATE | The ESCRT-III Protein Vps24 Forms Double Stranded Filaments Composed Of Domain-Swapped Dimers ................................................................................................................................................. 136 

MS09: LOW RESOLUTION SOFTWARE DEVELOPMENT ............................................... 137 MS09-01 | Tools To Aid Macromolecular Refinement At Low Resolution ........................................................... 137 MS09-02 | Mask-Based Approach to Restoring and Phasing Single-Particle Diffraction Data ............................ 138 MS09-03 | Vagabond: Redefining the Model for Macromolecular Refinement .................................................... 139 MS09-04 | ARCIMBOLDO Towards Low Resolution: Recent Updates ............................................................... 140 MS09-05 | Molecular Replacement Model Preparation and its Automation in MoRDa and MrBUMP ................. 141 MS09-P01 | Improving density histogram by phase optimisation using a genetic algorithm ............................... 142 

MS10: VALIDATION, ERRORS AND NOISE IN MACROMOLECULAR CRYSTALLOGRAPHY ........ 143 MS10-01 | Combatting MX Measurement Errors at Source ................................................................................ 143 MS10-02 | Errors in Electron Scattering and Validation of Experimental Maps through Combination of MicroED and CryoEM ......................................................................................................................................... 144 MS10-03 | Staraniso: Use Of A Webgl-Based 3-D Interactive Graphical Display To Represent And Visualise Data Quality Metrics For Anisotropic Macromolecular Diffraction Data ............................................................... 145 MS10-04 | Assessment of Model Bias in Crystallographic Maps and its Implications for Validation of Crystal Structures............................................................................................................................................................ 146 MS10-05 | Stereochemical Restraints for Nucleic Acids Revisited ..................................................................... 147 MS10-P01 | A New 3D Reflection data viewer based on NGL ............................................................................ 148 MS10-P02 | Analysis and validation of B values of macromolecular structures. ................................................. 149 MS10-P03 | Improving identification and validation of water molecules in protein crystal structures with molecular dynamics simulations ......................................................................................................................... 150 MS10-P04 | Validation in the PDB ...................................................................................................................... 151 

 

 

MS10-P05 | B-factors reflect the local dynamics of proteins and nucleic acids ................................................... 152 MS11: BIG DATA (AT FACILITIES) AND CLOUD COMPUTING IN CRYSTALLOGRAPHY ........... 153 

MS11-01 | Recalculating all X-ray Structures in the PDB by PDB_REDO: Going Cloud .................................... 153 MS11-02 | CCP4 Cloud for Distributed Crystallographic Computations .............................................................. 154 MS11-03 | EXI, the EXtended ISPyB Interface ................................................................................................... 155 MS11-04 | Keeping Things 'N Synch: Analysing the Content and Completeness of CIF Metadata in the CSD .. 156 MS11-05 | Machine Learning for Experimental Phasing in MX ........................................................................... 157 MS11-P01 | New ARP/wARP web service integrated into virtual computation frameworks ................................ 158 MS11-P02 | Harnessing the data: Integrating data flows across home laboratories, facilities and data repositories in protein crystallography ................................................................................................................. 159 MS11-P03 | SIMBAD: Structure based search model identification for molecular replacement using the PDB database. ............................................................................................................................................................ 160 MS11-P04 | Combining the use of libraries from several distant homologs in ARCIMBOLDO_SHREDDER spheres ............................................................................................................................................................... 161 MS11-P05 | PReSTO Integrative Structure Biology software for all platforms ................................................... 162 

MS12: STRUCTURAL BIOINFORMATICS .................................................................. 163 MS12-01 | Exploring Cancer Heterogeneity: From DNA Mutability to Protein Dysfunction ................................. 163 MS12-02 | Darkness in the Human Gene and Protein Function Space Despite Big Omics Data and Decline in Molecular Mechanism Discovery after 2000 .................................................................................................... 164 MS12-03 | Phaser.Voyager: Data-Guided Model Generation and Visualization ................................................. 165 MS12-04 | Molecular Replacement Using Structure Predictions from new Generation Databases .................... 166 MS12-05 | ALEPH: A New Software for Structural Analysis and Generation of Fragment Libraries for Molecular Replacement ...................................................................................................................................... 167 MS12-P01 | Crystallization and structure determination of aldo-keto reductase 1C3 in complex with steroidal inhibitors using in situ proteolysis ........................................................................................................................ 168 MS12-P02 | Enhancing small molecule information in the Protein Data Bank in Europe .................................... 169 MS12-P03 | Symmetry in structures of protein assemblies ................................................................................. 170 MS12-P04 | How Disease-Associated Mutations May Alter the Dynamic Motion of the N-terminal Domain of the Human Cardiac Ryanodine Receptor ........................................................................................................... 171 MS12-P05 | PDBe Knowledge Base (PDBe-KB) – infrastructure for FAIR structural and functional annotations ......................................................................................................................................................... 172 MS12-P06 | Building the protein structure-specific side-chain rotamer libraries ................................................. 173 MS12-P07 | New covariance-based methods for unconventional MR of transmembrane proteins. .................... 174 MS12-P09 | Structural comparison and evolutionary relationships between ceruloplasmin, hephaestin and blood coagulation factor VIII ................................................................................................................................ 175 

MS13: BIOMINERALOGY AND BIOINSPIRED MATERIALS ............................................. 176 MS13-01 | Bioinspired Calcium Phosphates: Structural Modifications Induced by Functionalization .................. 176 MS13-02 | Alteration of Human Bone Mineralization in a Sclerosing Osteosarcoma .......................................... 177 MS13-03 | New Complexes of Silver(I) with Azoles ............................................................................................ 178 MS13-04 | Surface layer proteins of lactobacilli – Determining the cell wall binding and their antibacterial effect ................................................................................................................................................................... 179 MS13-05 | Dealing with Modulated Macromolecular Structures With Translational Non-Crystallographic Symmetry ............................................................................................................................................................ 180 MS13-P01 | Brachiopod shell calcite mineralization occurs by ion-by-ion transport controlled by the epithelial cell membranes ................................................................................................................................................... 181 MS13-P02 | The bone mineral is carbonato-hydro-apatite and it transforms into hydroxyapatite by heating (cremation) beyond 700°C .................................................................................................................................. 182 MS13-P03 | Structure and microstructure study of charonia lampas lampas shell ............................................. 183 MS13-P04 | Small-Angle X-ray Scattering Studies on the Interaction of Bicelles With Bovine Serum Albumin .. 184 MS13-P05 | The interaction between calcium carbonate and calcium phosphate as the driving mechanism for carbonate-hydroxyapatite formation .............................................................................................................. 185 MS13-P123 - LATE | Halogenesis and biomineralization in the residual basins of the Aral Sea ........................ 186 

MS14: MINERALOGICAL AND INORGANIC CRYSTALLOGRAPHY ..................................... 187 MS14-01 | Search for New Tellurium and Selenium Oxides with Potential Ferroelectric and Multiferroic Properties............................................................................................................................................................ 187 MS14-02 | New Data about Topology and Modularity of Heteropolyhedral Frameworks in Minerals and Inorganic Compounds ......................................................................................................................................... 188 MS14-03 | Kahlenbergite, a New Potassium ß-Alumina Mineral ......................................................................... 189 MS14-04 | Modularity in Minerals: the Example of Biopyriboles-Palysepioles .................................................... 190 MS14-05 | The Structure of the Lanthanum Oxonitridophosphate La21P40O46N57 ......................................... 191 

 

 

MS14-P01 | Reassessing Pauling's Rules .......................................................................................................... 192 MS14-P02 | First-principles investigation of structural, electronic and optical properties of CsPb (I1-xBrx )3 (x = 0.0 - 1.0) compounds ....................................................................................................................................... 193 MS14-P03 | Electron crystallography of planetary materials: impactites and micrometeorites ........................... 194 MS14-P04 | The dependence of Yb concentration on lattice parameters of YAG single crystals ....................... 196 MS14-P05 | Synthesis and crystal structures of Zr2(OH)2(XO4)3·4H2O (X=S,Se) and Zr(SeO3)2 ........................ 198 MS14-P06 | Order-disorder in the arsenopalladinite, Pd8As2.5Sb0.5, crystal structure ......................................... 199 MS14-P07 | Steric effect in tetracoordinated Ni(II) complexes with enaminoketone ligands and their reaction products with heterocyclic amines ...................................................................................................................... 200 MS14-P08 | Comparative crystal chemistry of the solid solution systems between kieserite (MgSO4·H2O) and transition metal kieserite-type compounds (M2+SO4·H2O; M2+= (Mn,Fe,Co,Ni,Zn) ...................................... 201 MS14-P09 | Crystal Structure and Hirshfeld Surface Analyses of a new Organogold (III) with Thiosemicarbazone ............................................................................................................................................. 202 MS14-P10 - CANCELLED | New approaches for Rietveld refinement in size-strain, grain size distribution and dislocation-recrystallization analysis ................................................................................................................... 203 MS14-P11 | Synthesis of Calcium and Strontium Rare-Earth Aluminates and its use as host lattice for LEDs .. 204 MS14-P12 | Nickel(II) complexes with dithiocarbazate ligand: crystal structures and spectroscopic analysis ... 205 MS14-P13 | Periodic trend of stereochemical activity of lone electron pairs ....................................................... 206 MS14-P14 | Powder Diffraction experiments on a Single Crystal Diffraction instrument - How far can we push this? .................................................................................................................................................................... 207 MS14-P15 | Crystal structure and thermodynamic behavior of Bi6Te2O15: the likely structure of the rare mineral pingguite ................................................................................................................................................. 208 MS14-P16 | Isotope effects in recovered high-pressure phases of ice. .............................................................. 209 MS14-P17 | Preparation, Spectral, Structural, Hirshfeld surface and molecular docking of tetrakis(pyridine-N)bis(thiocyanato-N) cobalt(II) complex .......................................................................................................... 210 MS14-P18 | Crystal structures of the first polymeric Cu(II) complexes with thiosemicarbazone methyl pyruvate .............................................................................................................................................................. 211 MS14-P19 | Synthesis, spectroscopic properties, crystal structure, antimicrobial properties and molecular docking studies of the complex (1) 3(C36H24MnN6) 6(PF6) 0.5H2O .................................................................... 212 MS14-P20 | Modular structures of layered uranyl minerals and synthetic compounds ....................................... 213 MS14-P21 | Inverse crystal structure behaviour of Ca3Al4ZnO10 at high pressure and high temperature ........... 214 MS14-P22 | Synthesis and crystal structure of new alkali chalcogenido manganates/indates ............................ 215 MS14-P23 | Structural ordering in the pyrite-related phases: PtSnS, PtSnSe and PtSnTe................................. 216 MS14-P24 | Pseudo-symmetry and order-disorder transitions in metal hydrides ................................................ 217 MS14-P25 | A new polymorph of trisodium hexachlororhodate .......................................................................... 218 MS14-P26 | Rare-earth pnictide chalcogenides REBiTe and RESbS (RE = La-Nd): structure determination by combination of transmission electron microscopy and microfocussed synchrotron radiation ......................... 219 MS14-P27 | Doped single crystal TiO2 series products by molten salt method used as photocatalytic materials ............................................................................................................................................................. 220 MS14-P28 | New cubic borate Yb3[BO3](OH)6·2.1H2O with “antizeolite” framework and isolated BO3-tiangles in cavities ............................................................................................................................................................ 221 MS14-P29 | Evidence of anatase intergrowths formed during slow cooling of reduced ilmenite ......................... 222 MS14-P30 | Insight into the crystallization and structural features of caesium-bearing chain-type borophosphates .................................................................................................................................................. 223 MS14-P31 | Crystal chemistry of struvite and its derivatives ............................................................................... 224 MS14-P32 | Layer Charge Influence on the Hydration Properties of Synthetic Na-Saturated Smectites ............ 225 MS14-P33 | Crystal structure and biological activities of a new proton transfer material .................................... 226 MS14-P34 | Hexagonal Bariumtitanate stabilized as ultra-thin film on Pt(111): An X-ray diffraction and electron-energy-loss spectroscopy study ............................................................................................................ 227 MS14-P35 | The crystal structures of natural baryum beryllophosphates ........................................................... 228 MS14-P36 | The crystal structure of koninckite ................................................................................................... 229 MS14-P37 | Crystal structure of CaBaFe4O7 ....................................................................................................... 230 MS14-P38 | Preparation, Spectral, Structural, Thermal and anticancer molecular docking studies of bis-(theophyllinato)-tetraaquocobalt(II) complex ....................................................................................................... 231 MS14-P39 | Stereochemistry of Tl(I) in inorganic oxysalts .................................................................................. 232 MS14-P40 | Calcium oxalate crystallization for a non-conventional CO2 storage method .................................. 233 MS14-P41 | Crystal structures of transition-metal halide complexes with cyanopyridine ligands: single chains, double chains, and networks. ................................................................................................................. 234 MS14-P125 - LATE | An occurrence of the acentric distortion due to Ag+/Bi3+ ordering in the AgBi2B5O11 borate .................................................................................................................................................................. 235 MS14-P127 - LATE | Does the iota-alumina phase exist? .................................................................................. 236 MS14-P129 - LATE | Multi-scale characterisation of the cationic disorder in the novel borate Sr6Tb0.94Fe1.06(BO3)6 ........................................................................................................................................... 237 

 

 

MS15: MINERALS AND MATERIALS UNDER EXTREME CONDITIONS .............................. 238 MS15-01 | Reactivity of Heavy Noble Gases Under High Pressures .................................................................. 238 MS15-02 | High-Pressure Synthesis and Properties of Iron Oxides .................................................................... 239 MS15-03 | The True Structural Relationship between Zicon and Scheelite Structure Types, and a New Polymorph of Zircon ............................................................................................................................................ 240 MS15-04 | Structural Behavior of the sII Clathrasil Chibaite at Low Temperatures and High Pressures ............ 241 MS15-05 | Crystallisation Studies of Biodiesel and Methyl Stearate at Extreme Conditions ............................... 242 MS15-P01 | Reducing the background of ultra-low temperature X-ray diffraction data ....................................... 243 MS15-P02 | Xpress: latest results from the new dedicated high pressure diffraction beamline at Elettra ........... 244 MS15-P03 | Pressure-induced spin transitions in garnets ................................................................................... 245 MS15-P04 | Experimental Charge Density Distribution in Grossular Under High Pressure - a Feasibility Study 246 MS15-P05 | Ab initio simulation and X-ray diffraction measurements of deviatoric stress in mineral inclusions . 247 MS15-P06 | Structure, crystal chemistry, and compressibility of iron-rich silicate perovskite at pressures up to 95 GPa ................................................................................................................................................................ 248 MS15-P07 | Toward one-pot green synthesis of nanoporous carbon nitrides ..................................................... 249 MS15-P08 | The microscopic origin of axial negative thermal expansion and negative linear compressibility in alpha- and beta-PbAlBO4 .................................................................................................................................... 250 MS15-P09 | New insights on the high pressure behaviour of the GeSexTe1-x solid solution ............................... 251 MS15-P10 | Squeezing the Most Data out of Your High-Pressure Experiment ................................................... 252 MS15-P11 | Synthesis, crystal structures and thermal expansion of novel lutetium-barium borates .................. 253 MS15-P12 | Antiferroelectric Pnma phase: The Missing Element to understand Morphotropic Phase Boundary lead-free Na1/2Bi1/2TiO3 based piezoceramics .................................................................................... 254 MS15-P13 | High pressure x-ray imaging and diffraction on the Psiché beamline: Recent results and developments using large volume presses ......................................................................................................... 255 MS15-P14 | The influence of [2+2] photodimerization and high pressure on the structural transformations in crystals ................................................................................................................................................................ 256 MS15-P15 | In-situ single crystal X-ray diffraction studies of proton transfer behaviour under an applied electric field on I19, Diamond Light Source ......................................................................................................... 257 MS15-P16 | Oxides under extreme conditions: pushing the limits of neutron diffraction ..................................... 258 MS15-P131 - LATE | Thermal expansion of alluaudite group minerals (nickenichite and calciojohillerite) ......... 259 MS15-P133 - LATE | Thermal Expansion of Alkaline-Earth Borates ................................................................... 260 

MS16: STRUCTURAL CHARACTERIZATION OF FUNCTIONAL MATERIALS .......................... 261 MS16-01 | Polymorphism in Sesquioxides of Late Group-15: Work under Pressure .......................................... 261 MS16-02 | In Situ Methods for the Analysis of Functional Materials ................................................................... 262 MS16-03 | Impact of Intense Electric Fields on the Structure of Centrosymmetric Relaxor Ferroelectric Sr0.85Pr0.15TiO3 .................................................................................................................................................... 263 MS16-04 | Structural Control of thermomechanical Properties of Monoclinic Rare-Earth Calcium Oxoborates .. 264 MS16-05 | MEAD, Salt, and Sunshine: Cation Distribution in CZTSe, CFTS, and CZSiSe ................................ 265 MS16-P01 | Short-range structure of Zr and Pd bulk metallic glasses prepared during the melting and cooling process ............................................................................................................................................................... 266 MS16-P02 | Pure gyrotropic ferroelastic phase transitions in the materials PbMXO4 (M = Ba, Sr; X=Si,Ge): a new piezoelectric family ...................................................................................................................................... 267 MS16-P03 | Structure design of novel Ba3-xSrxTeO6 double perovskites and the effect of temperature and composition on structure stability ........................................................................................................................ 268 MS16-P04 | Perovskite BaTiO3 doped with pyrochlore Bismuth Zinc Niobate - a new perovskite relaxor ferroelectric BZN-BT ........................................................................................................................................... 269 MS16-P05 | Environmental effect on titanium alloy Ti6242S in air between 500 and 700 °C ............................. 270 MS16-P06 | Forbidden/Non-Forbidden Bragg Reflections Study Under Phase Transitions And External Influences............................................................................................................................................................ 271 MS16-P07 | Crystal structure and dehydration behavior of Ag+-exchanged levyne ............................................ 272 MS16-P08 | Lattice Constants Prediction And Thermochemistry Of Hexahalometallate A2mx6 ......................... 273 MS16-P09 | Investegation of physical proprieties of equiatomic silver-rare earth compounds Ag-Re (Re=Nd, Ce ,Gd) from first Principles Calculations............................................................................................................ 274 MS16-P10 | LiTaO3 defect structures by means of forbidden reflections ............................................................ 275 MS16-P11 | Moringa oleifera waste as dopants for S, N, C-TiO2 photocatalysts development .......................... 276 MS16-P12 | Morphological analysis of the migration-induced field-stabilized polar phase in SrTiO3 with Scanning X-ray Diffraction Microscopy ............................................................................................................... 277 MS16-P13 | How different do diffraction patterns of the same substance have to be to indicate polymorphism? .................................................................................................................................................... 278 MS16-P135 - LATE | Synthesis and structural characterization of new salts containing 2-amino-3-methylpyridinium cations ..................................................................................................................................... 279 MS16-P137 - LATE | Nanostructured flexible MOFs and related composite materials ....................................... 280 

 

 

MS17: PRESSURE AND MECHANICAL STRESS INDUCED PHASE TRANSITION AND... ........... 281 MS17-01 | Dynamic Compression of Materials at Pressures of Earth’s Interior Using the dDAC ....................... 281 MS17-02 | High-Pressure Polymorphs of Organic Compounds with Interactions Involving Nitrogen Atoms ....... 282 MS17-03 | Crystal Structure Compression and Pressure-Induced Polymerization of Arene-Perfluoroarene Co-Crystals Leading to Columnar Hydrofluorocarbons ....................................................................................... 283 MS17-04 | Pressure Induced Phase Transition in CoSO4·H2O ........................................................................... 284 MS17-05 | Pressure-Induced Polymerization and Electrical Conductivity of a Polyiodide .................................. 285 MS17-P01 | Symmetry lowering in natrochalcite NaCu2(H3O2)(SO4)2 under pressure. ....................................... 286 MS17-P02 | Structure–magnetic property correlations in metal–formate frameworks at high pressure .............. 287 MS17-P03 | Pressure-induced modification of molecular aggregation in crystals of benzocaine ........................ 288 MS17-P04 | Effect of pressure on slit channels in hydrate of sodium salt of guanine: a link to nucleobase intermolecular interactions .................................................................................................................................. 289 MS17-P05 | Ex-situ study of the pressure induced decomposition of iron nitride Fe4N ....................................... 290 MS17-P06 | Phase transformations of (RS)-2-Chloromandelic acid in the solid state: From racemic compound to conglomerate under mechanical force .......................................................................................... 291 MS17-P07 | Phase transitions of Copper(I) Iodide compounds under High Pressure ......................................... 292 

MS18: MATERIALS FOR ENERGY STORAGE AND CONVERSION ..................................... 293 MS18-01 | Electrochemical Energy Storage beyond Lithium .............................................................................. 293 MS18-02 | Order-Disorder Transitions in Battery Electrodes Studied by Operando X-ray Scattering ................. 294 MS18-03 | Defects, Disorder and Electrochemistry in Phosphate-Based Metal-Ion Battery Cathodes ............... 295 MS18-04 | Crystal Growth and Structural and Electrochemical Properties of Garnet-type Lithium Ion Conducting Oxides .............................................................................................................................................. 296 MS18-05 | Structural Insights into Methanation Catalysts from MOF-Precursors via PDF .................................. 297 MS18-06 | Increase your Energy with XRD ......................................................................................................... 298 MS18-P01 | Prussian Blue analogues as cathode material in low cost aqueous batteries ................................. 299 MS18-P02 | Tailored exsolution of metal nanoparticles: Structural and chemical characterisation of doped Perovskites by XPS and XRD ............................................................................................................................. 300 MS18-P03 | Phase Evolution During Perovskite Formation - Insight from PDF Analysis .................................... 301 MS18-P04 | Ab-initio study of oxygen adsorption on PdZn(111) surface ............................................................ 302 MS18-P05 | Combination of EXAFS and XRD for studies of the orthorhombic-tetragonal phase transformation in MAPbI3-xClx perovskites ........................................................................................................... 303 MS18-P06 | Synthesis and Crystal characterization of a new layered acidic diphosphate metallate .................. 304 MS18-P07 | First-principles study of oxygen adsorption structure on Ni3Al(210) surface ................................... 305 MS18-P08 | Structure and Thermoelectric Characterization of Lithium-substituted Bismuth Palladium Oxide ... 306 MS18-P09 | Determination of host and dopant ion distribution in Mg2Si1-xSnx thermoelectric materials by electron channeling ............................................................................................................................................. 307 MS18-P10 | Structural modification of Perovskites by tailored Exsolution for enhanced Catalytic Activity ......... 308 MS18-P11 | Band Gap Depth Profile of Cu(In1-xGax)Se2 Absorbing Layer in Thin-Film Solar Cell by Glancing Incidence X-Ray Diffraction ................................................................................................................................. 309 MS18-P12 | In-situ carbonation of SrO at 298 K and controlled humidity for Thermochemical Energy Storage . 310 MS18-P13 | Local structure of glass-ceramic sodium sulfidic solid state electrolytes ......................................... 311 MS18-P14 | New method for electromechanical losses evaluation of the electrostrictive energy efficiency: experiments and modeling .................................................................................................................................. 312 MS18-P15 | Thermochromic Lead-Free Halide Double Perovskites ................................................................... 313 MS18-P16 | Influence of Fe doping on the crystal structure, electronic structure and supercapacitance performance of birnessite with high areal mass loading ..................................................................................... 314 MS18-P17 | The influences of Mg intercalation on the structure and supercapacitive behaviours of MoS2 ........ 315 MS18-P18 | The surface phase diagram of La0.8Sr0.2MnO3 in STM .................................................................... 316 Ms18-P19 | Combination Of Data Mining And Dft Modeling Of Ag+-Conductivity In S(Se)-Containing Inorganic Compounds ......................................................................................................................................... 318 

MS19: QUANTUM MATERIALS ............................................................................ 320 MS19-01 | Orbital Molecules in Oxides ............................................................................................................... 320 MS19-02 | Torque Magnetometry, a Tool for Magnetic Crystallography in Thin Films of Frustrated Magnets .... 321 MS19-03 | Crystal Growth Investigations of Lithium Iridate, Li2IrO3, and Lithium Ruthenates, Li2RuO3 and Li3RuO4 ............................................................................................................................................................... 322 MS19-04 | Crystal Structure and Isotope Effect in Quantum Liquid H3LiIr2O6 ..................................................... 323 MS19-05 | Structure and Magnetic Phases in the Cs2CuCl4-xBrx Mixed System ................................................. 324 MS19-P01 | High-pressure synthesis, crystal structure, and magnetic properties of Ba3CuOs2O9 ..................... 325 MS19-P02 | Self-assembly of octanuclear complexes containing tetra- and pentacoordinate Co(II) centers ..... 326 MS19-P03 | Magnetism in Double Perovskites Ba2CrMoO6................................................................................ 327 

 

 

MS20: COMBINED APPROACHES FOR STRUCTURE CHARACTERIZATION OF COMPLEX... ...... 328 MS20-01 | Combined Analysis of Structure and Strain in Engineering Materials by Neutron and Synchrotron X-Ray Diffraction, and Electron Microscopy ........................................................................................................ 328 MS20-02 | X-Ray Characterization of Morphology and Structure of Materials at Multiple Length Scales ........... 329 MS20-03 | Characterization of Aperiodic Bi-based Layered Oxides Thin Films by TEM Multiscale Approaches ......................................................................................................................................................... 330 MS20-04 | Orientional Disorder in Monomethyl-Quinacridone Investigated by Rietveld Refinement, Pair-Distribution Function Analysis and Lattice-Energy Minimisations ....................................................................... 331 MS20-05 | Small-angle Scattering Study for Developing Alkaline Durable Imidazolium-Based Grafted Anion Exchange Membranes for Pt-Free Fuel Cells ..................................................................................................... 332 MS20-P01 | Discovery of complex metal oxide materials by rapid phase identification and structure determination ...................................................................................................................................................... 333 MS20-P02 | Synthesis and structure determination of SCM-15: a 3D large pore zeolite with interconnected straight 12×12×10-ring channels ......................................................................................................................... 334 MS20-P03 | Raman and Surface Analysis Studies of (CuGaSe2)0.8(CuAlSe2)0.2 Single Crystals ....................... 335 MS20-P04 | Universal algorithm for prediction of new cleavage planes in single crystals .................................. 336 MS20-P05 | Powder XRD structure determination of nanostructured, disordered MoS2-ethylenediamonium layered compound and molecular modeling of its deprotonation reactions ......................................................... 337 MS20-P100 - LATE | Effect of the side-chain on the topology of coordination polymers of copper(II) with amino acids ......................................................................................................................................................... 338 

MS21: MODERN QUANTUM CRYSTALLOGRAPHY ..................................................... 339 MS21-01 | Possible Quantum Crystallography Solutions for N-Representable One-Electron Reduced Density Matrices Reconstruction ..................................................................................................................................... 339 MS21-02 | Electron Configuration and Electronegativity of the Atoms Under Compression ............................... 340 MS21-03 | Interactions between Stereo Chemically Active Lone Pairs in MnSb2O4 ........................................... 341 MS21-04 | Quantum Crystallography for Macromolecules: the HAR-ELMO Method .......................................... 342 MS21-05 | Spin-Resolved Atomic Orbital Model Refinement for Combined Charge and Spin Density Analysis: Application to the Perovskite ............................................................................................................... 343 MS21-P01 | Structural investigations on bridging stibinidene complexes with Cu-Kß-radiation: A comparison .. 344 MS21-P02 | Electron densities of molecular crystals from powder X-ray diffraction ........................................... 345 MS21-P03 | Accurate Experimental Charge Density Data: Tips & Tricks for Data Collection & Processing ....... 346 MS21-P102 - LATE | Non-Spherical Form Factors and Crystallographic Refinement ........................................ 347 

MS22: STRUCTURE‐PROPERTY RELATIONSHIPS VIA CHARGE DENSITY METHODS .............. 348 MS22-01 | 'Pancake' Bonding - A Charge Density Perspective .......................................................................... 348 MS22-02 | Elucidating the Mechanisms of Single Molecule Magnets using Diffraction Methods ........................ 349 MS22-03 | Electron Densities of two Nonapetides from Invariom Application ..................................................... 350 MS22-04 | The Role of Electrostatic Interactions in IFIT Proteins Complexed with RNA with Different 5' End Predicted by the UBDB+EPMM Method ............................................................................................................. 351 MS22-05 | Using Crystal Structure, an Improved Electrochemical Method and Computational DFT Studies to Understand the Medicinal Properties of Celastraceae Species of Plants ........................................................... 352 MS22-P01 | 3D -Visualization and -Printing of Molecular Surfaces .................................................................... 353 MS22-P02 | Evaluation of covalent bond density in molecular crystals using simplified virtual scattering centers ................................................................................................................................................................ 354 MS22-P03 | Phase transitional behavior and charge density study of drug methimazole ................................... 355 MS22-P04 | Assembly, crystal structures and (non)linear optical properties of multicomponent materials containing sulfonamides ..................................................................................................................................... 356 MS22-P05 | Charge density analysis of a series of 4-methylthiostilbene derivatives .......................................... 357 MS22-P06 | Insights into the Origin of Magnetic Anisotropy in Linear Iron Complexes from the Experimental Electron Density .................................................................................................................................................. 358 MS22-P07 | Quinoid dianion forming a lone-pair pi-hole contact ........................................................................ 359 MS22-P08 | Understanding of chromic phenomena: the examples of violuric acid - amino acid based salts and co-crystals .................................................................................................................................................... 360 MS22-P09 | Polymorphism and the Role of F…F Interactions in Crystal Packing of Fluorinated Tosylates ....... 361 

MS23: APERIODIC AND MODULATED STRUCTURES ................................................... 362 MS23-01 | Chemical vs Conformational Entropies at the Incommensurate and Lock-In Phase Transitions of Morpholinium Tetrafluoroborate .......................................................................................................................... 362 MS23-02 | Evidencing of Charge Density Wave instabilities in even members of the Monophosphate Tungsten Bronzes Family ................................................................................................................................... 363 MS23-03 | Multidimensional Aperiodic Structures from BGU .............................................................................. 364 MS23-04 | The 1D Modulated Structure of the Mixed-Valent Chain Sulfido Ferrate K7.09[FeS2]4 ........................ 365 

 

 

MS23-05 | New Tools in Jana2006/Jana2020 to Study and Characterization of Pi-Pi Stacking of Incommensurate Modulated Structures: & ß-Mn(dmp)Cl2 ............................................................................... 366 MS23-P01 | Correction for phonons, phasons and multiple scattering in quasicrystals ...................................... 367 MS23-P02 | The real space refinement of the icosahedral quasicrystal.............................................................. 368 MS23-P03 | From a single slit to periodic, modulated and quasiperiodic crystals – a new approach to the diffraction analysis of aperiodic systems ............................................................................................................. 369 MS23-P04 | Will PdPb confirm the prediction that its structure is modulated? .................................................... 370 MS23-P05 | Crystal Structure of Incommensurately Modulated ß-NaBrF4 .......................................................... 371 MS23-P06 | On the Puzzling Case of Sodium Saccharinate 1.875-Hydrate: Structure Description in (3+1)-Dimensional Superspace .................................................................................................................................... 372 MS23-P07 | Modulated structure in Ni2MnGa0.95In0.05 shape-memory alloy ........................................................ 373 MS23-P08 | Novel approach to structure determination of complex protein system Hyp-1/ANS ........................ 374 MS23-P09 | Incommensurately modulated structures in the series RETe2– ...................................................... 375 

MS24: MAGNETIC ORDER: METHODS AND PROPERTIES ............................................ 376 MS24-01 | A Symmetry Motivated Approach for Enumerating Magnetoelectric Couplings in Perovskites ......... 376 MS24-02 | Spiral Spin-Liquid, Multi-Step Order and the Emergence of a Vortex-Like State in MnSc2S4 ............ 377 MS24-03 | High Symmetry Dictates a Vortex Magnetic Structure for the Mysterious Hidden Order in URu2Si2 . 378 MS24-04 | Magnetic Inversion Symmetry Breaking and Spin Reorientation in Tb2MnNiO6: A Polar Strong Ferromagnet ....................................................................................................................................................... 379 MS24-05 | Superspace Magnetic Structure and Topological Charges in Weyl Semimetal CeAlGe .................... 380 MS24-P01 | Structural disorder and magnetic correlations driven by oxygen doping in Nd2NiO4.11 .................... 381 MS24-P02 | Oxygen order correlation to the incommensurately modulated magnetic stripes and their interaction in 214-type Pr2-xSrxNiO4+ .................................................................................................................. 382 MS24-P03 | Revisiting the magnetic structure of R1/3Sr2/3FeO3 (R = La, Pr, Nd) by neutron powder and single crystal diffraction combined with spherical polarimetry ....................................................................................... 383 MS24-P04 | MagStReX: Magnetic Structures through Resonant X-Ray Scattering ............................................ 384 MS24-P05 | Understanding and tuning magnetism of mesoscopic hollow oxide sphere by surface engineering ......................................................................................................................................................... 385 MS24-P06 | Probing The Magnetic Ground-States Of Rare-Earth Compounds By Single Crystal Neutron Diffraction ............................................................................................................................................................ 386 MS24-P104 - LATE | Magnetic textures in non-magnetic systems ..................................................................... 387 

MS25: ELECTRON CRYSTALLOGRAPHY AS A TOOL FOR STRUCTURE SOLUTION AND REFINEMENT .................................................................................................... 388 

MS25-01 | Structure Determination of Nano-Precipitates in Metallic Alloys using Electron Crystallography Methods .............................................................................................................................................................. 388 MS25-02 | Electron Crystallography is a Powerful and Feasible Extension to every X-Ray Facility ................... 389 MS25-03 | How Can We Directly See the Molecule Array in 3D Protein Crystal under TEM? ............................ 390 MS25-04 | Serial Protein Crystallography in a S/TEM ........................................................................................ 391 MS25-05 | Using ARCIMBOLDO's Fragment-Based MR for Solving microED Data from Macromolecular Structures............................................................................................................................................................ 392 MS25-P01 | Electron Crystallography for Studying MOF-Intercalated Guests .................................................... 393 MS25-P02 | Data processing of 3D precession electron diffraction data ............................................................ 394 MS25-P03 | Automated electron diffraction: 3D structure determination with sub-ångström resolution .............. 395 MS25-P04 | Dedicated electron source for serial electron crystallography ......................................................... 396 MS25-P05 | Continuous rotational electron diffraction method for structure determination of small organic molecules ............................................................................................................................................................ 397 MS25-P06 | Low Dose Electron Diffraction Tomography (LD-EDT) solves the structure of a new (Na2/3Mn1/3)2Mn3Ge3O12 phase synthesized at high pressure and high temperature .......................................... 398 MS25-P07 | Dynamical structure refinement from data obtained with a dose of less than 1 E-/Ų ..................... 399 MS25-P08 | Refinement of organic crystal structure with multipolar electron scattering factors ......................... 400 MS25-P09 | Structure of a novel R2-like ligand-binding oxidase revealed by electron diffraction ....................... 401 MS25-P10 | MicroED, Fast and Furious .............................................................................................................. 402 MS25-P106 LATE | Exploration of Bragg in-line electron holography as a possible tool for crystal structure determination ...................................................................................................................................................... 403 MS25-P108 LATE | On the Design of a Dedicated Electron Diffractometer ........................................................ 404 

MS26: COMPLEX METALLIC ALLOYS: PERIODIC AND NON PERIODIC ............................. 405 MS26-01 | Some Recent Advances in the Surface Science of Complex Metallic Alloys ..................................... 405 MS26-02 | The Power of Analogy in Physics: From Faraday Waves through Soft Matter to Complex Metallic Alloys .................................................................................................................................................................. 406 MS26-03 | Nucleation and Growth of Tenfold Twins of NiZr during Non-Equilibrium Solidification ..................... 407 

 

 

MS26-04 | Theoretical Study of Single-Element Quasi-Periodic Thin Films Formed on Ag-In-Yb Quasicrystal .. 408 MS26-05 | Three Dimensional Local Atomic Configurations of Decagonal AlNiCo Quasicrystal Studied by X-Ray Fluorescence Holography ............................................................................................................................ 409 MS26-P01 | Peculiarities Of Solid Solutions With Natl-Type Structure In Li-Zn-X (X=Al,Ga,In) Systems ........... 410 MS26-P02 | Chemical bonding and structural complexity in known intermetallic compounds o-Al13Co4 and Al2.75Ir2 ................................................................................................................................................................ 411 MS26-P03 | New Ca/Mg/Zn intermetallics of one intergrowth family. ................................................................. 412 

MS27: STRUCTURAL DYNAMICS, DISORDER AND PHYSICAL PROPERTIES ........................ 413 MS27-01 | Combining Diffuse and Inelastic Scattering in the Exploration of Phase Transitions ......................... 413 MS27-02 | Recent Developments in the Use of Single Crystal Diffuse Scattering to Study Materials Properties............................................................................................................................................................ 414 MS27-03 | Understanding Two-Dimensional Polymerisation Using Bragg and Diffuse X-Ray Scattering........... 415 MS27-04 | Sub-Mesoscale Oxygen Ordering in Non-Stoichiometric Oxygen Ion Conductor Pr2NiO4+ .............. 416 MS27-05 | Phase Transitions in Zr-Rich Lead Zirconate-Titanate Studied by Single Crystal Diffuse and Inelastic X-Ray Scattering ................................................................................................................................... 417 MS27-P01 | Structural and physical properties of a 2,2';6',2''-terpyridine derivative in the solid state phase transition behavior ............................................................................................................................................... 418 MS27-P02 | New radiation-induced phase of MAPbI3 - an unexpected surprise of synchrotron experiments. ... 419 MS27-P03 | Local order in Co and Mn Prussian Blue analogues, the 3D-PDF analysis. ................................. 420 MS27-P04 | Endohedral Metallofullerene Crystals: Playing with Disorders ........................................................ 421 MS27-P05 | Correlation of high-resolution X-ray diffraction with mechanical exper-iments and finite element analysis ............................................................................................................................................................... 422 MS27-P06 | The Benefits of Cu-Kß Radiation in Elucidating the Molecular Structure of Polypnictogen Cations . 423 MS27-P07 | Unique properties of geoinspired nanotubes as water nanocontainer ............................................. 424 MS27-P110 - LATE | Towards phase transition in cocrystals of allylamine with aliphatic alcohols ..................... 425 

MS28: DYNAMICS AND DISORDER PROBED BY DIFFUSE SCATTERING ............................ 426 MS28-01 | Challenges in Measurement and Interpretation of Scattering from Protein Crystals .......................... 426 MS28-02 | Beyond the Average Bragg Structure - Dynamics, Disorder and Diffuse Scattering .......................... 427 MS28-03 | A Disordered Superspace Approach to Understand Highly Structured Diffuse Scattering ................ 428 MS28-04 | The Secret Life of MOFs' Functional Groups: Should we Trust Random Disorder? .......................... 429 MS28-05 | Unraveling Local Correlations in Heavily Disordered Ferroelectric SrxBa1-xNb2O6 ............................ 430 MS28-P01 | Solving the disordered structure of beta-Cu2Se using the three-dimensional difference pair distribution function ............................................................................................................................................. 431 MS28-P02 | Local Dipole Formation in IV-VI Semiconductors ............................................................................ 432 MS28-P03 - CANCELLED | Understanding structural disorder in nickel cyanide using 1D statistical mechanical models ............................................................................................................................................. 433 

MS29: ACCURATE TREATMENT OF HYDROGEN ATOMS .............................................. 434 MS29-01 | Modelling of Hydrogen Atoms in Crystallography – An Overview ...................................................... 434 MS29-02 | Influence of a Hydrogen Bond on Optical Properties of Materials ..................................................... 435 MS29-03 | Structure Specific Restraints for Least-Squares Refinement from Tight Binding Quantum Chemistry ............................................................................................................................................................ 436 MS29-04 | Hydrogen Positions in Small Organic Molecules Determined by 3D Electron Diffraction .................. 437 MS29-05 | Anisotropic Hydrogen Atoms in Charge Density Analysis ................................................................. 438 MS29-P01 | KOALA - routine H-atom determinations by Laue neutron diffraction .............................................. 439 MS29-P02 | On precision and accuracy of X-ray and neutron diffraction results for single crystals of glycine .... 440 MS29-P03 | Comparison of Different Strategies for Modelling Hydrogen Atoms in Charge-Density Analyses ... 441 MS29-P04 | TAAM: A reliable and user friendly tool for hydrogen atom location using X-Ray diffraction data ... 442 MS29-P05 | Comparison of X-ray Wavefunction Refinement and Multipole Refinement Based on the Energetic Analysis of the Crystal Structures of 2-Hydroxo-8-X-Quinoline Derivatives (X = Cl, Br, I, S-Ph) ........ 443 

MS30: CHIRALITY AND POLARITY IN CRYSTALS ......................................................... 444 MS30-01 | Solid-State Chiral Resolution via Metal Complexation ....................................................................... 444 MS30-02 | Electron Crystallography for Determining the Handedness of Chiral Crystals ................................... 445 MS30-03 | Absolute Configuration of Pharmaceutical Molecules Determined from a Nanocrystal by Electron Diffraction ............................................................................................................................................................ 446 MS30-04 | Optical Resolution of 2- and 4-Chloromandelic Acids with Cyclohexylethylamine Resolving Agent–Crystal Structures of the Diastereomers and the Double Salt .................................................................. 447 MS30-05 | Highly Versatile Metal-Organic Frameworks ...................................................................................... 448 MS30-P01 | Features of crystal formation of chiral derivatives of 1,5-dihydro-2h-pyrrole-2-one ......................... 449 MS30-P02 | Absolute structure assignment through interplay of X-ray diffraction and EBSD ............................. 450 

 

 

MS30-P03 | Crystallization-Induced Stereoisomeric Recognition and Stereochemical Transformations of Chiral Organic Molecules: Role of Supramolecular Synthons ............................................................................. 451 MS30-P04 | Unexpected Polymorphic Behavior Of Four Racemic 3-Pyrrolin-2-One Derivatives ....................... 452 MS30-P05 | Separation and resolution of methylcyclohexanones by enclathration with deoxycholic acid ......... 453 MS30-P06 | Peculiarities of supramolecular organization in centric, acentric and chiral ketones with vinylacetylene fragments .................................................................................................................................... 454 MS30-P112 - LATE | Structural similarities of 2D and 3D water frameworks in 3,3dimethyl-2-butylamine, tert-amylamine and azepane hydrates ...................................................................................................................... 455 

MS31: RESPONSIVE MATERIALS & STRUCTURAL DYNAMICS IN CRYSTAL... ..................... 456 MS31-01 | Mechanical Properties of Molecular Crystals: The Bigger Picture ..................................................... 456 MS31-02 | Dynamic MOFs with Breathing-Dependent Redox Behavior ............................................................. 457 MS31-03 | Energy Studies of Single Crystal to Single Crystal Transformations in Cyclic Peptoids .................... 458 MS31-04 | Insights from High-Pressure Crystallography and X-Ray Charge Density Analysis into Mechanical Flexibility of Metal-Organic Complex Crystals ..................................................................................................... 459 MS31-05 | Single-Crystal to Single-Crystal Transformations in Spin-Crossover Compounds. An Incredible Zoology! .............................................................................................................................................................. 460 MS31-P01 | Structural analysis and IR-spectroscopy of a new anilinium hydrogenselenite hybrid compound: A subtle structural phase transition ..................................................................................................................... 461 MS31-P02 | Triethylphosphine as a molecular gear — phase transitions in ferrocenyl–acetylide–gold(I) .......... 462 MS31-P03 | Photocrystallographic investigations of new nickel(II) nitro complexes .......................................... 463 MS31-P04 | Probing Spin Crossover In Novel Metal Organic Complexes .......................................................... 464 MS31-P05 | Structural and computational studies of a series of new photoswitchable nickel nitro complexes .. 465 MS31-P06 | Pressure-induced polymerization and electrical conductivity of a polyiodide .................................. 466 MS31-P07 | Breathing Metal-Organic Frameworks Based On Flexible Inorganic Building Units ........................ 467 MS31-P08 | Conformational switching in single crystals of a calix[4]resorcinarene ............................................ 468 MS31-P09 | Wavelength-selective photoisomerisation of NO and NO2 ligands .................................................. 469 MS31-P10 | Photoinitiated [2+2] cycloaddition reactions observed in d-metal(II) malonates with N,N'-containing linkers ................................................................................................................................................ 470 MS31-P11 | Molecular switches in nanocontainers ............................................................................................. 471 MS31-P12 | Dynamic, Breathing, Water-stable, Mixed-Ligand Zn(II) Metal-organic Frameworks with differing water and vapour sorption properties .................................................................................................................. 472 MS31-P13 | Exceptionally flexible coordination polymers of Cd(II) ..................................................................... 473 MS31-P14 | Thermo- / Mechano- Mechanically Responsive Cocrystals during Single-Crystal-to-Single-Crystal p