25 August Poster Session
 
 
 
 
02 Methods for Structure Determination
1. Difficult Structures

Ab-initio Structure Determination of SMU.440 Protein from Streptococcus mutans
Authors: J. Nan, X.-Y. Zhang, X.-Y. Liu, Y.-H. Liang, X.-D. Su
Keywords: SMU 440, ab-initio structure determination, iterative model building
Poster Session: 25 Board: 1 Page in the Book of Abstracts: C151
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X-ray Structure Determination of Hydroxyphenylpyruvate Reductase at 1.47Ĺ Resolution
Authors: A. Heine, V. Janiak, M. Petersen, G. Klebe
Keywords: hydroxyphenylpyruvate reductase, biosynthesis, protein structure determination
Poster Session: 25 Board: 2 Page in the Book of Abstracts: C151
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02 Methods for Structure Determination
3. Maximum Entropy Methods

Electron Density of ScRh3Bx: Relation of the Electron Density to the Hardness
Authors: M. Tanaka, T. Shishido, M. Oku
Keywords: boride, electron density, powder diffraction
Poster Session: 25 Board: 3 Page in the Book of Abstracts: C152
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02 Methods for Structure Determination
11. Ab initio Powder Diffraction Solutions: Molecular Compounds

Powder Struture Resolution of 1,7-dioxaspiro[4.4]nonane
Authors: B. Dacunha, F. Alonso, J. Meléndez, M. Yus
Keywords: powder structure resolution, organic structures, dioxaspirononanes
Poster Session: 25 Board: 4 Page in the Book of Abstracts: C157
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The Structure Determination of Single-component Molecular-metal.
Authors: E. Nishibori, Y. Fujishiro, M. Sakata, A. Kobayashi, M. Takata, H. Kobayashi
Keywords: single component molecular metal, SR powder diffraction, genetic algorithm
Poster Session: 25 Board: 5 Page in the Book of Abstracts: C157
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Ab-initio Structure Determination of C18H19N4S from Powder X-Ray Diffraction
Authors: H.-S. Sheu, O. Ozgen, Y. H. Lin, E. Kendi, N. Gokhan
Keywords: ab initio structure determination, drug design, synchron powder diffraction
Poster Session: 25 Board: 6 Page in the Book of Abstracts: C157
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Structure Determination from Powder Data of Two Sub-peptides of Leu-enkephalin
Authors: A. Fitch, L. Palin
Keywords: powder crystallography, peptides, synchrotron X-ray diffraction
Poster Session: 25 Board: 7 Page in the Book of Abstracts: C157
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Crystal Structures of 8-Styrylxanthine Analogs from Powder Diffractin Data
Authors: W. Lasocha, A. Rafalska-Lasocha, P. Talik, M. Pawlowski
Keywords: powder structure determination, pharmaceuticals, preferred orientation
Poster Session: 25 Board: 8 Page in the Book of Abstracts: C157
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03 Computers in Analysis, Molecular Modelling and Molecular Design
1. Programs for Refinement and Analysis

Lafire: a Software for Automatic Protein Structure Refinement
Authors: Y. Zhou, Y. Zhou, M. Yao, I. Tanaka
Keywords: automatic refinement, software, Lafire
Poster Session: 25 Board: 9 Page in the Book of Abstracts: C163
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Powder3D: Towards Automatic Image Plate Analysis
Authors: B. Hinrichsen, R. E. Dinnebier, M. Jansen
Keywords: powder diffraction software, image plate, time resolved diffraction
Poster Session: 25 Board: 10 Page in the Book of Abstracts: C163
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HipHop. A Novel Refinement Method for Protein Structures
Authors: J. Ondracek
Keywords: protein refinement methods, protein water analysis, protein disorder
Poster Session: 25 Board: 11 Page in the Book of Abstracts: C163
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Deconvolution of X-ray Diffraction Profile by Using the Regularization Technique
Authors: V. Piskarov, J. Wagner, R. Hempelmann
Keywords: powder diffraction, profile analysis, regularization
Poster Session: 25 Board: 12 Page in the Book of Abstracts: C163
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Faster Least-Squares Refinement of Larger Molecules Using the Program CRYSTALS
Authors: S. Pantos, D. J. Watkin, R. I. Cooper
Keywords: least squares refinement, algorithms, optimization
Poster Session: 25 Board: 13 Page in the Book of Abstracts: C163
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Whole Powder Pattern Fitting Methods Focused on Nanocrystalline Materials
Authors: A. Guagliardi, A. Cervellino, C. Giannini, M. Ladisa, D. Zanchet
Keywords: powder diffraction, methods development, nanoparticles
Poster Session: 25 Board: 14 Page in the Book of Abstracts: C164
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Automatic Element Assignment and Model Completion for Small Molecule Structures
Authors: H. Puschmann, L. Bourhis
Keywords: small molecules, structural determination, automated software
Poster Session: 25 Board: 15 Page in the Book of Abstracts: C164
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SXD2001 - a Program for Treating Data from TOF Neutron Single-crystal Diffraction
Authors: M. Gutmann
Keywords: Laue diffraction, neutron diffraction, data analysis
Poster Session: 25 Board: 16 Page in the Book of Abstracts: C164
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Phase Mixture Detection by Fuzzy Clustering of X-ray Powder Diffraction Data
Authors: T. Degen, D. Götz
Keywords: clustering, statistical analysis, phase analysis
Poster Session: 25 Board: 17 Page in the Book of Abstracts: C164
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03 Computers in Analysis, Molecular Modelling and Molecular Design
3. Graphics and Virtual Reality

EdMol: a Graphical Molecular Editor
Authors: J. Gonzalez-Platas, J. Rodriguez-Carvajal
Keywords: computer applications, software, graphics
Poster Session: 25 Board: 18 Page in the Book of Abstracts: C165
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DRAWxtl 5.1 - A Multi-Platform Computer Program to Display Crystal Structures
Authors: M. Kroeker, B. H. Toby, L. W. Finger
Keywords: graphics, software, crystal structure
Poster Session: 25 Board: 19 Page in the Book of Abstracts: C165
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03 Computers in Analysis, Molecular Modelling and Molecular Design
12. No sub theme

Sizes of Molecules in Organic Crystals: the Voronoi-Dirichlet Approach
Authors: I. Baburin
Keywords: molecular compounds, Dirichlet domain, computational analysis of crystallographic data
Poster Session: 25 Board: 20 Page in the Book of Abstracts: C169
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The Rational Design of Molecules for Use as Friction Modifiers
Authors: F. White, P. Tasker, S. Parsons, S. Harris
Keywords: surface chemistry, molecular modelling, database mining
Poster Session: 25 Board: 21 Page in the Book of Abstracts: C169
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Identifying NCS: a Pattern Recognition Approach
Authors: R. Pai, J. Sacchettini, T. Ioerger
Keywords: non crystallographic symmetry, pattern matching, averaging
Poster Session: 25 Board: 22 Page in the Book of Abstracts: C169
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Structural Classification and Analysis of Homo Oligomer Interfaces of Proteins
Authors: Y. Tsuchiya, K. Kinoshita, H. Nakamura
Keywords: structure function relationship, protein protein interactions, interface surface
Poster Session: 25 Board: 23 Page in the Book of Abstracts: C170
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Monte-Carlo Simulations of Radiation Damage Produced in Protein Crystals
Authors: M. Zehnder, I. Vartaniants, E. Weckert
Keywords: radiation damage, protein crystals, synchrotron radiation
Poster Session: 25 Board: 24 Page in the Book of Abstracts: C170
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Visualization of Structural Information with xPSSS
Authors: A. Pähler, N. Ito, R. Yamashita, A. Yoshihara, H. Nakamura
Keywords: databases, data representation, visualization
Poster Session: 25 Board: 25 Page in the Book of Abstracts: C170
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Monte-Carlo Simulation of the Incommensurate Structure of 4,4'-azoxyphenetole
Authors: E. Germaneau, C. B. Pinheiro, G. Chapuis
Keywords: disordered incommensurate, molecular dynamics, computational methods
Poster Session: 25 Board: 26 Page in the Book of Abstracts: C170
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04 Crystallography of Biological Macromolecules
5. Nucleic Acids

Preliminary X-ray Analysis of RNA Oligomers Containing CUG Repeats
Authors: S. Yoshiteru, K. Kimura, A. Takénaka
Keywords: RNA structure, X-ray analysis, genetic disease
Poster Session: 25 Board: 27 Page in the Book of Abstracts: C218
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Crystal Structures of Two Minor Groove Binders Complexed with d(CGCGAATTCGCG)2
Authors: A. Adams, C. Leong, W. A. Denny, J. M. Guss
Keywords: DNA, minor groove binders, anticancer compounds
Poster Session: 25 Board: 28 Page in the Book of Abstracts: C218
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A New Highly Symmetric DNA G-4 Quadruplex/Drug Structure
Authors: P. D. Pytel, G. Clark, C. Squire
Keywords: G4 quadruplexes, DNA drug interactions, telomeres
Poster Session: 25 Board: 29 Page in the Book of Abstracts: C218
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Structural Studies on Acridine Derivatives Binding to Telomeric DNA
Authors: S. Miles
Keywords: DNA drug complexes, X-ray fiber diffraction, X-ray crystallography
Poster Session: 25 Board: 30 Page in the Book of Abstracts: C219
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Crystallographic Studies of Homo sapiens A-sites Complexed with Aminoglycosides
Authors: J. Kondo, B. François, A. Urzhumtsev, E. Westhof
Keywords: RNA structure, antibiotic binding, crystal structure
Poster Session: 25 Board: 31 Page in the Book of Abstracts: C219
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X-Ray Analyses of DNA Dodecamers Containing 2'-Deoxy-5-formyluridine
Authors: M. Tsunoda, K. T. Nakamura, T. Sakaue, S. Naito, T. Sunami, N. Karino, Y. Ueno, A. Matsuda, A. Takénaka
Keywords: DNA crystallography, mutagenesis, novel structures
Poster Session: 25 Board: 32 Page in the Book of Abstracts: C219
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A 1:1 Binding Mode for Netropsin in the Minor Groove of d(GGCCAATTGG)
Authors: K. Van Hecke, P. Cam Nam, M. T. Nguyen, L. Van Meervelt
Keywords: nucleic acid, netropsin, ab initio calculations
Poster Session: 25 Board: 33 Page in the Book of Abstracts: C219
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Cyclohexene Oligonucleotides: Structure of the L-CeNA Sequence GTGTACAC
Authors: K. Robeyns, P. Herdewijn, L. Van Meervelt
Keywords: nucleic acid, oligonucleotides, antisense
Poster Session: 25 Board: 34 Page in the Book of Abstracts: C220
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04 Crystallography of Biological Macromolecules
6. Protein - DNA Interactions

Detection of 8-hydroxy-2'deoxyadenosine and 8-hydroxy-2'deoxyguanosine by Avidin
Authors: E. Hooley, R. Conners, L. Brady
Keywords: avidin, 8-hydroxy-2'deoxyadenosine, 8-hydroxy-2'deoxyguanosine
Poster Session: 25 Board: 35 Page in the Book of Abstracts: C220
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Unveiling the DNA Strand Transfer-mechanism of Relaxase TrwC
Authors: S. Russi, M. Lucas, A. Guasch, R. Boer, R. Pérez-Luque, M. Cabezas, F. Dela Cruz, M. Coll
Keywords: DNA binding protein, metal bound structure, DNA strand transfer mechanism
Poster Session: 25 Board: 36 Page in the Book of Abstracts: C220
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Crystal Structure and Function of Human Spindlin1
Authors: Q. Zhao, F. Jiang, L. Qin, K. Zhang, X. Pei, Z. Rao
Keywords: spindlin1, DNA binding, SAD
Poster Session: 25 Board: 37 Page in the Book of Abstracts: C220
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The Structure of λ O Protein Fragment Provides Insights About Replisome Assembly
Authors: E. Struble, E. Lattman, A. Gittis, M. Bianchet, B. Learn, R. Mc Macken
Keywords: macromolecular crystallography, replication, protein DNA interaction
Poster Session: 25 Board: 38 Page in the Book of Abstracts: C220
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Structural Study of the Nucleolin~G-quartet Complex
Authors: C. Creze, B. Rinaldi, P. Bouvet, R. Haser, P. Gouet
Keywords: human protein, DNA and protein crystallography, anticancer compounds
Poster Session: 25 Board: 39 Page in the Book of Abstracts: C221
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Crystal Structure of DNA Polymerase from Bacteriophage M2
Authors: H. Hashimoto, T. Shimizu, M. Sato, H. Koda, Y. Hashimoto, H. Higashibata, M. Kobayashi
Keywords: protein structure, DNA polymerase, DNA replication
Poster Session: 25 Board: 40 Page in the Book of Abstracts: C221
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The Role of Water in Protein-DNA Complexes from High Resolution X-ray Crystallography
Authors: C.-Y. Chen, T.-P. Ko, A. H.-J. Wang
Keywords: water, hydrogen bond , protein DNA interactions
Poster Session: 25 Board: 41 Page in the Book of Abstracts: C221
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Crystal Structure of PriB – a Primosomal DNA Replication Protein of E. coli
Authors: C.-D. Hsiao
Keywords: replication, primosome, single stranded DNA binding protein
Poster Session: 25 Board: 42 Page in the Book of Abstracts: C221
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Structure of a Dimeric Single-stranded DNA Binding Protein from Thermus aquaticus
Authors: R. Fedorov, A. Coetzee, G. Witte, T. Curth, D. J. Manstein
Keywords: SSB, replication, flexible regions
Poster Session: 25 Board: 43 Page in the Book of Abstracts: C222
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Crystal Structure of SUMO1-conjugated Thymine DNA Glycosylase
Authors: M. Shirakawa, D. Baba, N. Maita, J.-G. Jee, Y. Uchimura, H. Saitoh, K. Sugasawa, F. Hanaoka, H. Tochio, H. Hiroaki
Keywords: SUMO, DNA repair, protein modification
Poster Session: 25 Board: 44 Page in the Book of Abstracts: C222
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Crystal Structure of Deinococcus radiodurans RecO
Authors: J. Timmins, I. Leiros, D. R. Hall, S. Mc Sweeney
Keywords: DNA repair, zinc finger motif, X-ray crystal structure
Poster Session: 25 Board: 45 Page in the Book of Abstracts: C222
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Crystal Structure of SUMO2-conjugated Thymine DNA Glycosylase
Authors: D. Baba, N. Maita, J.-G. Jee, Y. Uchimura, H. Saitoh, K. Sugasawa, F. Hanaoka, H. Tochio, H. Hiroaki, M. Shirakawa
Keywords: SUMO, ubiquitin system, DNA repair
Poster Session: 25 Board: 46 Page in the Book of Abstracts: C222
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Crystal Structure of Leucine Zipper Protein Hy5 Complexed with DNA
Authors: T. Shimizu, H. Adegawa, H. Hashimoto, M. Minami, M. Sato
Keywords: DNA protein complexes, transcription factor, leucine zipper
Poster Session: 25 Board: 47 Page in the Book of Abstracts: C223
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Crystal Structures Restriction Endonuclease EcoO109I DNA Bound to Divalent Metal
Authors: T. Imasaki, H. Hashimoto, T. Shimizu, K. Kita, M. Sato
Keywords: protein structure, DNA protein complexes, endonucleases
Poster Session: 25 Board: 48 Page in the Book of Abstracts: C223
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Sense/Antisense Open Reading Frames and the Amino Acid Composition of Ribosomal Proteins
Authors: R. Huether, W. L. Duax, L. Habegger, V. Pletnev, S. Connare
Keywords: open reading frames, codon bias, ribosome
Poster Session: 25 Board: 49 Page in the Book of Abstracts: C223
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Structure of XPF Endonuclease from A. pernix
Authors: J. Murray-Rust, M. Newman, A. Fadden, J. Lally, P. Knowles, M. Biggerstaff, M. White, N. Q. Mc Donald
Keywords: endonucleases, DNA repair, protein DNA complexes
Poster Session: 25 Board: 50 Page in the Book of Abstracts: C223
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Structural Study of DNA Binding Protein pdcd5 from Sulfolobus solfataricus
Authors: C.-H. Pai, A. H.-J. Wang
Keywords: DNA binding protein, hyperthermophilic archaea, X-ray crystallography
Poster Session: 25 Board: 51 Page in the Book of Abstracts: C224
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Serendipitous SAD Phasing
Authors: J. A. Cuesta-Seijo, G. M. Sheldrick
Keywords: SAD, bisintercalation, Hoogsteen Watson Crick base pairing
Poster Session: 25 Board: 52 Page in the Book of Abstracts: C224
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Altered Structure and Function of a Beta-retroviral dUTPase
Authors: O. Barabas, V. Nemeth, M. Fuxreiter, B. G. Vertessy
Keywords: DNA repair enzymes, enzyme mechanism, evolution
Poster Session: 25 Board: 53 Page in the Book of Abstracts: C224
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04 Crystallography of Biological Macromolecules
7. Protein - RNA Interactions

Y225F/A for Met-tRNA Synthetase Reveals Importance of Hydrophobic Circumstance
Authors: M. Konno, R. Takeda, R. Takasaka, Y. Mori, R. Ishii, S. Yokoyama
Keywords: aminoacyl tRNA synthetases, tRNA, mutations
Poster Session: 25 Board: 54 Page in the Book of Abstracts: C224
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Insights into mRNA Recognition from a PIWI–siRNA Complex
Authors: M. Roe, J. S. Parker, D. Barford
Keywords: RNA protein complexes, siRNA, protein crystallography
Poster Session: 25 Board: 55 Page in the Book of Abstracts: C225
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Structure and Function of Unusual Archaeal Serly-tRNA Synthetases
Authors: S. Bilokapic, T. Maier, I. Weygand– Durasevic, N. Ban
Keywords: seryl tRNA synthetases , RNA binding domain, amino acid specificity
Poster Session: 25 Board: 56 Page in the Book of Abstracts: C225
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Crystallographic and Functional Studies of Nip7 a Conserved Protein Involved in pre-rRNA Processing
Authors: B. Gomes Guimaraes, P. P. Coltri, C. C. Oliveira, N. I. T. Zanchin
Keywords: Nip7p, three dimensional structure, rRNA processing
Poster Session: 25 Board: 57 Page in the Book of Abstracts: C225
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04 Crystallography of Biological Macromolecules
8. Protein Design and Engineering

Crystal Structures of ox and sq S64C Flavodoxin (D. vulgaris) Monomer and Dimer
Authors: F. Meneghetti, R. Artali, G. Bombieri, N. Marchini, G. Gilardi, C. Sassone, D. Cavazzini, G. L. Rossi
Keywords: flavodoxin, S64C mutant, disulfide bridge
Poster Session: 25 Board: 59 Page in the Book of Abstracts: C226
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Role of a Scaffold in the Inhibitory Process of a Serine Protease Inhibitor
Authors: J. K. Dattagupta, U. Sen, J. Dasgupta, S. Khamrui
Keywords: serine protease inhibitor, mutational analysis, inhibitor design
Poster Session: 25 Board: 60 Page in the Book of Abstracts: C226
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Sructure Determination of scPvuII by Crystallographic and SAXS Methods
Authors: C. Meramveliotaki, E. Eliopoulos, M. Kokkinidis
Keywords: restriction endonucleases, scPvuII, SAXS
Poster Session: 25 Board: 61 Page in the Book of Abstracts: C226
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Structure of NADH: Quinone Oxidoreductase from Acidianus ambivalens: Electron Entry Point of Aerobic Respiratory Chain
Authors: M. Archer, J. Brito, T. M. Bandeiras, M. Teixeira
Keywords: membrane protein, respiratory chain, extremophile
Poster Session: 25 Board: 62 Page in the Book of Abstracts: C226
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04 Crystallography of Biological Macromolecules
9. Protein Biosynthesis

X-Ray Structural Analysis of Carbonic Anhydrase from Chlamydomonas reinhardtii
Authors: K. Suzuki, S. Mayama, A. Mochiduki, K. Sato, I. Koika, Y. Maeda, Y. Sato, A. Takenaka, T. Sekiguchi, S. Yang
Keywords: carbonic anhydrase, Chlamydomonas reinhardtii, X-ray crystal structure
Poster Session: 25 Board: 63 Page in the Book of Abstracts: C226
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Crystallographic Study of Fructokinase from Sulfolobus tokodaii Strain7
Authors: T. Sekiguchi, S. Ishiguro, I. Koike, Y. Maeda, K. Suzuki, A. Takenaka
Keywords: fructokinase, Sulfolobus tokodaii, X-ray crystal structure
Poster Session: 25 Board: 64 Page in the Book of Abstracts: C227
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Crystal Structure of Translation Initiation Factor IF2β-IF2γ Complex
Authors: M. Yao, S. Toya, N. Sakai, M. Sokabe, I. Tanaka
Keywords: translation, translation initiation factor, IF2
Poster Session: 25 Board: 65 Page in the Book of Abstracts: C227
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Fusidic Acid Resistance and Sensitivity in Ribosomal Elongation Factor G
Authors: S. Hansson, R. Singh, A. Gudkov, A. Liljas, D. Logan
Keywords: protein synthesis, translation factors, antibiotic resistance
Poster Session: 25 Board: 66 Page in the Book of Abstracts: C227
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The thrS Messenger Path on the Ribosome
Authors: L. Jenner, P. Romby, B. Rees, D. Moras, G. Yusupova, M. Yusupov
Keywords: Ribosome structure and function, tRNA synthetases, regulation
Poster Session: 25 Board: 67 Page in the Book of Abstracts: C227
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Productive and Non-productive Binding of Polyketides to the Ribosome Large Subunit
Authors: R. Berisio, M. Amit, D. Baram, J. Harms, A. Bashan, H. Hansen, F. Schluenzen, A. Yonath
Keywords: ribosome, antibiotic, exit tunnel
Poster Session: 25 Board: 68 Page in the Book of Abstracts: C227
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Crystal Structure of a Conserved Hypothetical Protein TT1657 from Thermus thermophilus HB8
Authors: M. Kanagawa, A. Ebihara, N. Nakagawa, G. Kawai, S. Yokoama, S. Kuramitsu
Keywords: phosphatases, thermostable proteins, crystal structure
Poster Session: 25 Board: 69 Page in the Book of Abstracts: C228
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Structural Characterization of Archaeal Elongation Factors
Authors: A. Zagari, A. Ruggiero, V. Granata, G. Raimo, M. Masullo, P. Arcari, L. Vitagliano
Keywords: protein biosynthesis, thermostability, elongation cycle
Poster Session: 25 Board: 70 Page in the Book of Abstracts: C228
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Engineering the Substrate Specificity and Catalysis from Crystal Structures of the beta-subunit of Acyl-CoA Carboxylase
Authors: T. Lin, D. Mitchell, H. Pham, S.-C. Tsai
Keywords: carboxylase, X-ray structure, fatty acid biosynthesis
Poster Session: 25 Board: 71 Page in the Book of Abstracts: C228
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05 Crystallography of Biological Small Molecules
5. Other Natural Products

Structure and Tautomerism of Mercapto-1,2,4-triazole Derivatives in the Solid State
Authors: E. Mironova Ekaterina, E. V. Mironova, A. T. Gubaidullin, I. A. Litvinov, V. N. Nabiullin, B. I. Buzikin
Keywords: triazoles, X-ray structure, tautomerism
Poster Session: 25 Board: 72 Page in the Book of Abstracts: C274
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An Investigation of Interactions in Barakol Complexes
Authors: P. Chimsook, N. Ngamrojnavanich, C. Chaichantipyuth, N. Chaichit, P. Kongsaeree, S. Pornpakakul, A. Petsom, N. Muangsin
Keywords: barakol, X-ray diffraction, spectroscopic method
Poster Session: 25 Board: 73 Page in the Book of Abstracts: C275
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Amino Acids at High Pressure
Authors: P. Lozano-Casal, D. R. Allan, C. A. Morrison, S. Parsons
Keywords: high-pressure crystallography, amino acids, ab initio calculations
Poster Session: 25 Board: 74 Page in the Book of Abstracts: C275
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Structural Studies on ST1481, Gimatecan, a 7-substituted Camptothecin with Anti-tumor Activity
Authors: M. Rossi, C. Phillips, G. Lidoff, F. Caruso, F. Zunino
Keywords: camptothecin , anti-tumor, topoisomerase I inhibitor
Poster Session: 25 Board: 75 Page in the Book of Abstracts: C275
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Hydrogen Bonding and Absolute Configuration in Manzamine Alkaloids
Authors: F. R. Fronczek, M. Donia, M. Reddy, K. V. Rao, J. Peng, M. T. Hamann
Keywords: marine natural products, absolute structure, hydrogen bonding
Poster Session: 25 Board: 76 Page in the Book of Abstracts: C275
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The Structure of Protocyanin, a Complex Pigment from Blue Cornflower
Authors: M. Shiono, N. Matsugaki, K. Takeda
Keywords: X-ray structure analysis, pigments, biological molecular complexes
Poster Session: 25 Board: 77 Page in the Book of Abstracts: C275
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Crystal Structures of the Fungal Metabolite Oosporein
Authors: U. J. Griesser, R. K. R. Jetti, K. Wurst, C. Seger, H. Stuppner, D. Erlebach, H. Strasser
Keywords: oosporein, natural organic molecules, crystal structure
Poster Session: 25 Board: 78 Page in the Book of Abstracts: C276
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05 Crystallography of Biological Small Molecules
8. No sub theme

Electrostatic Properties of Two Precursors of Potent HIV-1 Integrase Inhibitors
Authors: D. Firley, B. Courcot, J.-M. Gillet, A. Spasojevic-de Biré, B. Fraisse, F. Zouhiri, D. Desmaele, J. D'Angelo, N. E. Ghermani
Keywords: electron density, electrostatic properties, drug structure-activity relationships
Poster Session: 25 Board: 79 Page in the Book of Abstracts: C277
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Crystal Structures of Potential Sweeteners. The Kier Glucophore Geometry
Authors: J. M. Kalinowska-Tluscik, M. Janas, E. Miekina, B. J. Oleksyn
Keywords: sweetener , dimer, hydrogen bond
Poster Session: 25 Board: 80 Page in the Book of Abstracts: C277
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Chloroquine Derivatives. Conformation and Intermolecular Interactions
Authors: A. Orlow, J. Kalinowska-Tluscik, B. J. Oleksyn
Keywords: antimalarials, chloroquine, intermolecular interactions
Poster Session: 25 Board: 81 Page in the Book of Abstracts: C277
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Synthesis and Structural Characterization of 3-(4-fluorophenyl)-2-(á-naphtyl)-1,3-thiazolidin-4-one.
Authors: J. L. Pinto Camargo, J. A. Henao, W. Rodríguez, V. V. Kouznetsov
Keywords: thiazolidinone, structural characterization, single crystal
Poster Session: 25 Board: 82 Page in the Book of Abstracts: C278
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Structural Analysis of the N-terminal Domain of PriA from E. coli
Authors: K. Sasaki
Keywords: DNA recognition, arrested replication fork, free 3'-terminus
Poster Session: 25 Board: 83 Page in the Book of Abstracts: C278
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Crystal Structure Determination of a Valinium Hybrid Compound
Authors: L. Benguedouar, N. Benalicherif
Keywords: valinium, hydrogen-bonding, disorder
Poster Session: 25 Board: 84 Page in the Book of Abstracts: C278
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SAXS Studies of Nucleation of Glycine from its Supersaturated Solution
Authors: S. Chattopadhyay, D. Erdemir, J. M. B. Evans, J. Ilavsky, H. Amenitsch, C. U. Segre, A. S. Myerson
Keywords: SAXS, nucleation, fractals
Poster Session: 25 Board: None Page in the Book of Abstracts: C278
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06 Crystallography of Organic Compounds
7. Inclusion Compounds and Complexes

Chromotropism of Imidazole, 2,2'-(2,5-thiophenediyl)bis[4,5-diphenyl]
Authors: N. Fridman, M. Kaftory, S. Speiser
Keywords: colour, conjugate compounds, X-ray structure
Poster Session: 25 Board: 85 Page in the Book of Abstracts: C287
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Selective Enclathration of Picolines
Authors: K. C. Corin, S. A. Bourne, L. R. Nassimbeni, F. Toda
Keywords: inclusion compounds, selectivity, separation
Poster Session: 25 Board: 86 Page in the Book of Abstracts: C287
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Anisotropy in the Photodimerization of 9-Acetylanthracene in Inclusion Compound
Authors: I. Zouev, M. Kaftory
Keywords: inclusion compounds, photochemistry, topochemistry
Poster Session: 25 Board: 87 Page in the Book of Abstracts: C287
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Temperature Dependent Selectivity of Inclusion
Authors: L. Y. Izotova, D. M. Ashurov, B. T. Ibragimov, E. Weber, S. A. Talipov
Keywords: versatile host, host guest complex, intercalate
Poster Session: 25 Board: 88 Page in the Book of Abstracts: C287
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Inclusion of Molecular Iodine into Channels of the Organic Zeolite Gossypol
Authors: B. T. Ibragimov, Z. Tiljakov, S. A. Talipov, J. Hulliger
Keywords: gossypol, inclusion compounds, organic zeolite
Poster Session: 25 Board: 89 Page in the Book of Abstracts: C183
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Different Building Modes of a-Cyclodextrin/Monoalkyl Amphiphiles Complexes
Authors: D. Gallois-Montbrun, S. Lesieur, T. Prangé, D. Durand, M. Ollivon, G. Le Bas
Keywords: cyclodextrin, nanotubes, supramolecular assemblies
Poster Session: 25 Board: 90 Page in the Book of Abstracts: C288
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Inclusion Compounds of Isomeric Xanthenol Hosts with Aniline
Authors: A. Jacobs, L. R. Nassimbeni, B. Taljaard
Keywords: isomeric hosts , aniline, desolvation
Poster Session: 25 Board: 91 Page in the Book of Abstracts: C288
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Structural Features of Some Schiff Base Disulfide Compounds
Authors: O. Celik, N. Ancin, S. Gul Oztas, S. Ide
Keywords: Schiff base, disulfides, crystal structure
Poster Session: 25 Board: 92 Page in the Book of Abstracts: C288
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Structural Studies of Human Cathepsin B Inhibitors: Tellurooxetanes
Authors: J. Zukerman-Schpector, I. Caracelli, R. L. O. R. Cunha, J. V. Comasseto, M. E. Urano, I. L. S. Tersariol
Keywords: tellurium complexes, cathepsin, inhibitors
Poster Session: 25 Board: 93 Page in the Book of Abstracts: C288
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Structural Variety in Tris(5-acetyl-3-thienyl)methane (TATM) Inclusion Compounds
Authors: G. D. Enright, P. S. Sidhu, K. A. Udachin, J. A. Ripmeester
Keywords: inclusion compounds, polytypes, molecular packing
Poster Session: 25 Board: 94 Page in the Book of Abstracts: C289
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Molecular Recognition of Racemic Salts by Inclusion Complexation with the Chiral BINOL
Authors: I. Matijasic, D. Matkovic-Calogovic, K. Yoshizawa, S. Toyota, F. Toda
Keywords: inclusion complexes, molecular recognition, H-bond
Poster Session: 25 Board: 95 Page in the Book of Abstracts: C289
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Crystal Structure of a Histidine Schiff Base
Authors: Y. Ozcan, I. Sakiyan, S. Ide
Keywords: Schiff base , histidine, X-ray analysis
Poster Session: 25 Board: 96 Page in the Book of Abstracts: C289
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Weak Intermolecular Interactions in Cavitands as Receptors for Mass Sensors
Authors: C. Massera, E. Dalcanale, L. Pirondini, M. Suman, F. Ugozzoli
Keywords: molecular recognition , selectivity, weak interactions
Poster Session: 25 Board: 97 Page in the Book of Abstracts: C289
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07 Crystallography of Organometallic, Co-ordination and Main Group Compounds
2. Molecular Recognition Complexes

X-Ray Studies of some Tetradentate Schiff Base Oxovanadium(IV) Complexes
Authors: É. Tozzo, R. H. A. Santos, M. T. P. Gambardella, S. Romera, M. P. dos Santos, E. R. Dockal
Keywords: Schiff bases, coordination compounds, vanadyl
Poster Session: 25 Board: 98 Page in the Book of Abstracts: C304
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07 Crystallography of Organometallic, Co-ordination and Main Group Compounds
3. Fullerene Metal Complexes

Metal Complexes of Fullerene Fragments
Authors: M. A. Petrukhina
Keywords: fullerene fragment, structure, metal coordination
Poster Session: 25 Board: 99 Page in the Book of Abstracts: C304
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07 Crystallography of Organometallic, Co-ordination and Main Group Compounds
4. Supramolecular Coordination Complexes

Structures of Three 36-azametallacrown-12 Complexes
Authors: S.-X. Liu, S. Lin, W.-S. Wu, C.-C. Lin
Keywords: supramolecular chemistry, transition metals, complexes
Poster Session: 25 Board: 100 Page in the Book of Abstracts: C305
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A Lower Rim Tert-butyl Calix[4]arene Derivative that Binds Ag(I)
Authors: E. E. Castellano, O. E. Piro, W. B. Aparicio-Aragon, A. F. Danil de Namor
Keywords: calixarene complexes, environmental chemistry, supramacromolecules
Poster Session: 25 Board: 101 Page in the Book of Abstracts: C305
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Two Isomeric Calix[4]arene Complexes with Mercury(II)
Authors: O. E. Piro, E. E. Castellano, S. Chahine, A. F. Danil de Namor
Keywords: calixarene complexes, environmental chemistry, supramolecules
Poster Session: 25 Board: 102 Page in the Book of Abstracts: C305
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2D Supramolecular Sheet Generated by π Interactions for Cadmium(II) Compounds
Authors: J. G. Ferreira, R. H. A. Santos, P. B. da Silva, R. C. G. Frem, A. V. Godoy Netto, A. E. Mauro
Keywords: supramolecular assemblies, polymers, cadmium
Poster Session: 25 Board: 103 Page in the Book of Abstracts: C305
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Connectivity Variation in Coordination Compounds of Isophthalate and Transition Metals
Authors: L. Russo, W. Clegg
Keywords: hydrothermal, connectivity, isophthalate
Poster Session: 25 Board: 104 Page in the Book of Abstracts: C306
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A New Organically Templated Vanadium Arsenate
Authors: S. Krachodnok, K. J. Haller
Keywords: hydrothermal synthesis, vanadium arsenates, organic template
Poster Session: 25 Board: 105 Page in the Book of Abstracts: C306
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Noncovalent Interactions in a Three Component Supramolecular Structure
Authors: K. Chainok, K. J. Haller, H. H.-Y. Sung, I. D. Williams
Keywords: crystallography, noncovalent bonding, supramolecular structures
Poster Session: 25 Board: 106 Page in the Book of Abstracts: C306
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Preparation and Characterization of NiCl(NO)(PPh3)2
Authors: R. Puntharod, K. J. Haller
Keywords: supramolecular structure, nitric oxide complexes, cooperative phenomena
Poster Session: 25 Board: 107 Page in the Book of Abstracts: C306
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Crystal Structure of [Sn(Bu)3(O=PPh3)2][BPh4]
Authors: N. Khosavithitkul, K. J. Haller, S. Weng Ng
Keywords: noncovalent bonding, crystal structure, tin compound
Poster Session: 25 Board: 108 Page in the Book of Abstracts: C307
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Supramolecular Decoration of Metal-Organic Hosts From Products of Template-Directed Synthesis
Authors: T. D. Hamilton, T. Friscic, L. R. Mac Gillivray
Keywords: metal-organic complexes, solid-state photochemistry, self-assembly supramolecular chemistry
Poster Session: 25 Board: 109 Page in the Book of Abstracts: C307
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DB18C6 Sodium Polyoxometalate Supermolecular Complexes With α-Dawson and α-Keggin Structure
Authors: X. Lu, B. Liu, B. Wang, Sarula
Keywords: crown ethers, heteropolyoxometalates, self-assembly
Poster Session: 25 Board: 110 Page in the Book of Abstracts: C307
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1-D and 2-D Uranium(VI) Coordination Polymers
Authors: D. Vujovic, L. R. Nassimbeni, H. G. Raubenheimer
Keywords: uranyl complexes, oxalate, 2‚5-pyridine dicarboxylate
Poster Session: 25 Board: 111 Page in the Book of Abstracts: C307
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Inclusion Compounds of Plant Growth Regulators in Cyclodextrins
Authors: A. Hountas, K. Bethanis, F. Tsorteki, D. Mentzafos
Keywords: β-CD, TMβCD, 4CPA
Poster Session: 25 Board: 112 Page in the Book of Abstracts: C308
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X-ray Structures and Characterizations of Iron Complexes of Thiacalixarenetetrasulfonate
Authors: H. Akashi, M. Ichikawa
Keywords: thiacalixarene compound, catalytic activity, second sphere coordination
Poster Session: 25 Board: 113 Page in the Book of Abstracts: C308
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New Metal Carboxylates prepared at Room Temperature and by Hydrothermal Methods
Authors: G. Diaz de Delgado, J. Contreras, L. León, M. Gutiérrez, J. M. Delgado
Keywords: carboxylate, hydrothermal synthesis, coordination compounds
Poster Session: 25 Board: 114 Page in the Book of Abstracts: C308
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Silver Coordination Polymers with Flexible Ligands. Effect of the Size of the Ligand and the Solvent on the Network Formation
Authors: F. Brisse, M. O. Awaleh, A. Badia
Keywords: silver, flexible ligand, coordination polymer
Poster Session: 25 Board: 115 Page in the Book of Abstracts: C308
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Structural Relationships in the Coordination Complexes of Bis(phenylthio)methane (L1) and Bis(phenylthio)propane (L3) with Silver(I) Salts
Authors: M. O. Awaleh, A. Badia, F. Brisse
Keywords: silver, flexible ligand, coordination polymer
Poster Session: 25 Board: 116 Page in the Book of Abstracts: C308
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Supramolecular Interactions as Determining Factors of the Primary Geometry of Metallic Building Blocks
Authors: A. Ienco, C. Mealli, A. Orlandini, A. Galindo, A. Grirrane, D. del Río, A. Pastor, J. Fernández Sanz, A. Caneschi
Keywords: supramolecular, thiodiacetate, crystal structures
Poster Session: 25 Board: 117 Page in the Book of Abstracts: C309
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07 Crystallography of Organometallic, Co-ordination and Main Group Compounds
5. Main Group Chemistry

Structural Features of Oxydiacetate and Thiodiacetate Complexes and rystal Structures of Magnesium Derivatives
Authors: A. Galindo, A. Grirrane, E. Alvarez, F. Montilla, A. Pastor
Keywords: oxydiacetate, thiodiacetate, crystal structures
Poster Session: 25 Board: 118 Page in the Book of Abstracts: C309
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08 Structure/Property Relationship
2. Chemical Crystallography Of The Future

Is your Crystal representative of the Bulk?
Authors: H. D. Flack, G. Bernardinelli
Keywords: single-crystal, chirality, characterization
Poster Session: 25 Board: 119 Page in the Book of Abstracts: C316
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Model Wave Function for Glycyl-L-Alanine from Experimental Diffraction Data
Authors: S. C. Capelli, D. Jayatilaka
Keywords: quantum crystallography, experimental wavefunctions, peptides
Poster Session: 25 Board: 120 Page in the Book of Abstracts: C316
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08 Structure/Property Relationship
6. Phase Transitions

Polymorphic Transitions in Even Paraffins n-C24H50 ÷ C34H70. X-ray and Spectral Studies
Authors: G. Puchkovska, I. Gnatyuk, E. Kotelnikova, N. Platonova, S. Filatov
Keywords: n-paraffins, polymorphism, X-ray - FTIR
Poster Session: 25 Board: 121 Page in the Book of Abstracts: C318
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Structure and Properties of [4-NH2C5H4NH][BiCl4]
Authors: B. Kulicka, Z. Ciunik, R. Jakubas, J. Baran
Keywords: halogenobismuthate(III), disorder, phase transitions
Poster Session: 25 Board: 122 Page in the Book of Abstracts: C319
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Structure Transformations in the Saturated Hydrides ZrV2H4 < x < 6
Authors: A. N. Bogdanova, A. V. Irodova, G. André, F. Bourée
Keywords: hydrides, neutron powder diffraction, phase transitions and structure
Poster Session: 25 Board: 123 Page in the Book of Abstracts: C319
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Structure and Phase Transitions of Some crystals Containing [(CH3)2NH2]+ and MeCl4
Authors: L. Kirpichnikova, A. Pietraszko, A. Sheleg
Keywords: crystal structure, phase transition, ferroic
Poster Session: 25 Board: 124 Page in the Book of Abstracts: C319
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Striking Effect of Pressure and Temperature on PdSe2 Allotropes
Authors: C. Sortais-Soulard, S. Jobic, W. Crichton
Keywords: phase transitions in solids, thermodynamics, synchrotron powder diffraction
Poster Session: 25 Board: 125 Page in the Book of Abstracts: C319
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Diffusion Path Formation for Cu+ Ions in Superionic Cu6PS5I Single Crystal
Authors: A. Gagor, A. Pietraszko, D. Kaynts
Keywords: ionic conductors, phase transition and structure, copper ions
Poster Session: 25 Board: 126 Page in the Book of Abstracts: C320
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Tensor Distinction of Domain States in Ferroic Phase Transitions
Authors: V. Kopsky
Keywords: domain states, labelling of covariants, conversion equations
Poster Session: 25 Board: 127 Page in the Book of Abstracts: C320
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Maximal Symmetry Transition Paths for Reconstructive Phase Transitions
Authors: C. Capillas, J. M. Perez-Mato, M. I. Aroyo
Keywords: reconstructive transitions, maximal transition paths, bilbao crystallographic server
Poster Session: 25 Board: 128 Page in the Book of Abstracts: C320
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Melting and Freezing of Bi Nanoclusters Embedded in Glass
Authors: A. F. Craievich, G. Kellermann
Keywords: nanocrystals, melting, SAXS WAXS
Poster Session: 25 Board: 129 Page in the Book of Abstracts: C320
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Jahn Teller Transition Phase in Cu0.5Ti(PO4) Oxyphosphate
Authors: P. Gravereau, S. Benmokhtar, J.-P. Chaminade, A. El Jazouli, E. Lebraud, S. Péchev
Keywords: oxyphosphates, phase transition, Jahn Teller effect
Poster Session: 25 Board: 130 Page in the Book of Abstracts: C321
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A Temperature-Induced Phase Transition in Barbituric Acid Dihydrate
Authors: G. S. Nichol, W. Clegg
Keywords: organic phase transitions, variable temperature study, single crystal structure determination
Poster Session: 25 Board: 131 Page in the Book of Abstracts: C321
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An Order-Disorder Phase Transition in [Ag(bipy)NO3]n
Authors: W. Somphon, K. J. Haller, A. D. Rae
Keywords: polymorphic structure, phase transition, order-disorder transition
Poster Session: 25 Board: 132 Page in the Book of Abstracts: C321
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Re-examination of Phase Transitions in KNbO3
Authors: A. Nazarenko, Y. Kabirov, Y. Kuprina, N. Kofanova, M. Kupriyanov
Keywords: perovskite, phase transitions, nanocrystals
Poster Session: 25 Board: 133 Page in the Book of Abstracts: C321
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Substitution of Manganese by Iron or Gallium in Electron-doped Manganites
Authors: U. Amann, C. Ritter, J. Ihringer
Keywords: magnetic perovskite materials, magnetic phase transitions, magnetic structures
Poster Session: 25 Board: 134 Page in the Book of Abstracts: C322
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Dynamic Phase Transition of the Charge-density Wave Lattice
Authors: C. Du, M.-T. Tang, Y.-R. Lee, Y. P. Stetsko, C.-Y. Lo, J.-J. Lee, H. Lin, S.-L. Chang
Keywords: charge-density wave, phase transition, X-ray scattering
Poster Session: 25 Board: 135 Page in the Book of Abstracts: C322
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Phase Transitions in Tetrachlorobenzene Studied by Neutron Powder Diffraction
Authors: C. K. Broder, S. A. Barnett, R. Ibberson, K. Shankland, W. I. F. David
Keywords: neutron powder diffraction, polymorphism, phase transition
Poster Session: 25 Board: 136 Page in the Book of Abstracts: C322
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Polyhedral Compressibilities Drive Structural Phase Transitions in Perovskites
Authors: J. Angel, J. Zhao, N. Ross
Keywords: perovskites, phase transitions, pressure
Poster Session: 25 Board: 137 Page in the Book of Abstracts: C322
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X-ray Diffraction Study of Thermal Properties of Titanium Oxide
Authors: S. Popovic, Z. Skoko, A. Gajovic, K. Furic, S. Music
Keywords: titanium oxide, phase transition, thermal expansion
Poster Session: 25 Board: 138 Page in the Book of Abstracts: C323
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Influence of Grinding and Atmosphere on the Crystallization of ZrO2 Gel
Authors: J. M. Criado, M. González, M. J. Diánez
Keywords: zirconia gel, crystallization mechanism, crystal size
Poster Session: 25 Board: 139 Page in the Book of Abstracts: C323
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Magnetic Study of Intermetallic Ce1-xTbxMn2Ge2 (0≤x≤1) Compounds
Authors: O. Cakir, I. Dincer, A. Elmani, E. Duman, Y. Elerman
Keywords: magnetic transitions, layered magnetic structures, rare earth compounds
Poster Session: 25 Board: 140 Page in the Book of Abstracts: C323
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Phase Transitions and Crystal Dynamics at Low Temperature of Alpha-U and 4He
Authors: J.-C. Marmeggi
Keywords: phase , transitions, in solids
Poster Session: 25 Board: 141 Page in the Book of Abstracts: C323
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Phase Transition of C2H5NH2CH2CH2NH3 Zr [N(CH2COO)3]2.4H2O
Authors: E. Haussuhl, S. Haussuhl, E. Tillmanns
Keywords: nitrilotriacetates, elasticity, phase transition
Poster Session: 25 Board: 142 Page in the Book of Abstracts: C323
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Thermal transformations of some alicyclic β-amino acid hydrates
Authors: L. Fabian, A. Kalman, G. Argay, G. Bernath, Z. C. Gyarmati, M. R. Caira, V. J. Smith
Keywords: thermal analysis, hydrates, hydrogen bonding
Poster Session: 25 Board: 143 Page in the Book of Abstracts: C324
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X-Ray Diffraction Study on the Phase Transitions of Barium Titanate
Authors: Y. Yoshimura, T. Koganezawa, S. Morioka, H. Iwasaki, A. Kojima, K. K. Tozaki
Keywords: BaTiO3, phase transitions, hybrid structure
Poster Session: 25 Board: 144 Page in the Book of Abstracts: C324
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X-ray and Neutron Scattering Study of as-grown Pb(In1/2Nb1/2)O3 Single Crystals
Authors: K. Ohwada, K. Hirota, H. Terauchi, H. Ohwa, N. Yasuda
Keywords: ferroelectric properties, neutron and X-ray scattering, phase transitions
Poster Session: 25 Board: 145 Page in the Book of Abstracts: C324
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Phase Relationship of Two Polymorphs of a Diaminodicyanopyrazine Dye
Authors: Y. Uchida, S. Matsumoto, M. Yanagita
Keywords: polymorphism, phase stability, properties and structure relationships
Poster Session: 25 Board: 146 Page in the Book of Abstracts: C324
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Phase Transition Sequence in Ferroelectric Aurivillius Compounds
Authors: J. M. Perez-Mato, J. Tellier, P. Boullay, D. Marcurio, F. J. Zuniga
Keywords: Aurivillius, ferroelectric, phase transitions
Poster Session: 25 Board: 147 Page in the Book of Abstracts: C325
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New Graphical User Interface for Calculating Structural Distortions Using the ISOTROPY Software
Authors: H. T. Stokes, B. Campbell, D. M. Hatch
Keywords: structural change associated with phase transitions, group theory, graphical interfaces
Poster Session: 25 Board: 148 Page in the Book of Abstracts: C325
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General Method for Determining Atomic Pathways in Reconstructive Phase Transitions: SiC and GaN
Authors: D. M. Hatch, H. T. Stokes, J. Gunter, J. J. Dong, J. P. Lewis
Keywords: structural change associated with phase transitions, group theory, ab-initio calculations
Poster Session: 25 Board: 149 Page in the Book of Abstracts: C325
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Phase Transition and Structures of the Phosphate Zn0.50Ti2(PO4)3
Authors: J. P. Chaminade, A. El Bouari, A. El Jazouli, S. Péchev, E. Lebraud, P. Gravereau
Keywords: phosphates, phase transition, crystal structure
Poster Session: 25 Board: 150 Page in the Book of Abstracts: C325
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Two Phase Transitions in the Low-dimensional Quantum Spin System TiOBr
Authors: J. Akimitsu, T. Sasaki, M. Mizumaki, K. Kato, M. Takata, T. Nagai, T. Asaka, Y. Matsui
Keywords: spin peierls, superlattice reflection, phase transition
Poster Session: 25 Board: 151 Page in the Book of Abstracts: C325
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Phase transition in Li-Mn Spinels; in situ XRD and Impedance Spectroscopy Analysis
Authors: D. Lisovytskiy, J. Pielaszek, V. N. Baumer, M. Marzantowicz, J. R. Dygas
Keywords: spinel, phase transitions, refinement
Poster Session: 25 Board: 152 Page in the Book of Abstracts: C326
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Isosymmetric Phase Transitions in the Solid State
Authors: V. Dmitriev
Keywords: phase transition, phase diagram, critical point
Poster Session: 25 Board: 153 Page in the Book of Abstracts: C326
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Synchrotron Powder Diffraction Study of Phase Transitions in Rutile Type Halides
Authors: C. J. Howard, B. J. Kennedy, C. Curfs
Keywords: synchrotron X-ray diffraction, structural phase transitions, rutile-type halides
Poster Session: 25 Board: 154 Page in the Book of Abstracts: C326
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Displacive Transition Revisited by Coherent X-ray Diffraction
Authors: S. Ravy, D. Le Bolloc'h, R. Currat
Keywords: phase transition, critical phenomena, perovskite oxide
Poster Session: 25 Board: 155 Page in the Book of Abstracts: C326
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Bifurcation and Metastable States in Phase Transitions of Nucleotide Hydrates
Authors: S. Yamamura, T. Moriguchi, S. Yoneda, Y. Sugawara
Keywords: phase transitions, nucleotides, hydrates
Poster Session: 25 Board: 156 Page in the Book of Abstracts: C326
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Spin-Peierls Transition in Halogen-Bridged Mixed-Valence MMX Chain Compounds
Authors: K. Toriumi, M. Mitsumi, Y. Yoshida, A. Kohyama, N. Ikeda, N. Yasuda, Y. Ozawa
Keywords: spin-peierls transition, 1-D mixed valence compound, synchrotron radiation crystallography
Poster Session: 25 Board: 157 Page in the Book of Abstracts: C327
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Fe(II), Fe(III) and Co(II)-Complexes with Aromatic Nitrogen-Containing Ligands
Authors: H. Grove, K. W. Törnroos
Keywords: transition metal complex, aromatic nitrogen containing ligands, spin crossover
Poster Session: 25 Board: 158 Page in the Book of Abstracts: C327
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Spin Crossover in Solvates of an Iron(II) Complex with Solvent Mixtures
Authors: D. Chernyshov, B. Vangdal, M. Hostettler, K. W. Törnroos, H.-B. Bürgi
Keywords: spin crossover, phase transition, order-disorder
Poster Session: 25 Board: 159 Page in the Book of Abstracts: C327
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Dopant Atom Influence on the α -> β Phase Transition in Thermoelectric Zn4Sb3
Authors: B. L. Pedersen, E. Nishibori, B. B. Iversen
Keywords: thermoelectric materials, physical properties, Zn4Sb3
Poster Session: 25 Board: 160 Page in the Book of Abstracts: C327
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08 Structure/Property Relationship
9. Structure and Chemical Reactivity

Structural Characterisation of p-semiquinone Radical in a Crystal : X-ray Structure and EPR Evidence
Authors: K. Molcanov, B. Kojic-Prodic, M. Roboz, B. S. Grabaric
Keywords: radicals, p-semiquinone, EPR
Poster Session: 25 Board: 161 Page in the Book of Abstracts: C332
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Crystal Structure and Synthesis of New Trinuclear 3d-metal Trifluoroacetates
Authors: A. O. Tokareva, D. S. Tereschenko, A. I. Boltalin, S. I. Troyanov
Keywords: nickel trifluoroacetate, cobalt trifluoroacetate, crystal structure
Poster Session: 25 Board: 162 Page in the Book of Abstracts: C332
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Structural and Electronic Properties of Carbenes as Ligands
Authors: M. F. Haddow, A. G. Orpen
Keywords: DFT, carbene, informatics
Poster Session: 25 Board: 163 Page in the Book of Abstracts: C333
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Chirality Control in 2,2’-biphosphole Ligands Leading to Enantio-pure Complexes
Authors: J.-C. Daran, E. Robé, C. Ortéga, M. Gouygou
Keywords: chiraly flexible ligand, metal dynamic resolution, diphosphine
Poster Session: 25 Board: 164 Page in the Book of Abstracts: C333
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Molecular Mechanism of ADP-ribose Pyrophosphatase from Thermus thermophilus HB8
Authors: T. Ooga, S. Yoshiba, N. Nakagawa, S. Kuramitsu, R. Masui
Keywords: hydrolase, mutational analysis, nucleotide metabolism
Poster Session: 25 Board: 165 Page in the Book of Abstracts: C333
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Synthesis and Thermal Behaviour of New Lanthanide Oxalato-squarates
Authors: P. Bénard-Rocherullé, H. Akkari
Keywords: hydrothermal, mixed carboxylates, thermal analysis
Poster Session: 25 Board: 166 Page in the Book of Abstracts: C333
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Diffraction Study of Recyclization of Oxazolopyridinium Salts to Indolizines
Authors: D. V. Albov, V. B. Rybakov, E. V. Babaev, V. V. Chernyshev, L. A. Aslanov
Keywords: structure/reactivity relationship, organic chemistry, powder diffraction
Poster Session: 25 Board: 167 Page in the Book of Abstracts: C334
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Structure and Properties of Safe and Powerful Noble-Metals Oxidation Reagents
Authors: A. Serpe, P. Deplano, L. Marchiň, M. L. Mercuri, L. Pilia
Keywords: charge-transfer complexes, halogens, noble-metals
Poster Session: 25 Board: 168 Page in the Book of Abstracts: C334
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Nickel(II) Carbosilane Dendrimers: Structure and Polymerization Catalysis
Authors: J. M. Benito, E. de Jesús, F. J. de la Mata, J.C. Flores, R. Gómez, P. Gómez-Sal
Keywords: nickel, dendrimers, polymerization
Poster Session: 25 Board: 169 Page in the Book of Abstracts: C334
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Solid-state Formation of a Coordination Polymer Starting from a Monomeric Thiodiacetate Manganese Complex
Authors: F. Montilla, A. Grirrane, M. Herbert, A. Galindo, A. Pastor, E. Alvarez
Keywords: thiodiacetate, crystal structure, oxydiacetate
Poster Session: 25 Board: 170 Page in the Book of Abstracts: C334
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Au(I)-arene Interactions
Authors: E. Herrero-Gómez, C. Nieto-Oberhuber, S. López, J. Benet-Buchholz, A. M. Echavarren
Keywords: gold catalysis, 1‚6-enynes, π interactions
Poster Session: 25 Board: 171 Page in the Book of Abstracts: C335
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Comparative Study of Structural Aspects of Monocyclopentadi-enyl Niobium and Tantalum Complexes. Synthesis and Reactivity
Authors: P. Velasco, P. Gómez-Sal, M. Gómez, J.M. Hernández
Keywords: organometallic reactivity, group 5 metals, catalysis
Poster Session: 25 Board: 172 Page in the Book of Abstracts: C335
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Synthesis of cis,cis-1,2,3,4-tetrakis(diphenylphosphino)butadiene Exploiting the “Template Effect“
Authors: W. Oberhauser, A. Dumfort, P. Brueggeller
Keywords: photochemistry coordination compounds, phosphorus compounds, platinum group
Poster Session: 25 Board: 173 Page in the Book of Abstracts: C335
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09 Crystal Engineering
6. Non Centrosymmetric Systems: Creation and Application

New Helical Host System Showing True Self-Inclusion
Authors: G. O. Lloyd, L. J. Barbour, J. Alen
Keywords: materials, supramolecular host-guest chemistry, self-inclusion
Poster Session: 25 Board: 174 Page in the Book of Abstracts: C364
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Comparative Study of Framework Borates Optical Non-linearities
Authors: P. A. Plachinda, V. A. Dolgikh, S. Y. Stefanovich
Keywords: noncentrosymmetric oxides, boron compounds, NLO
Poster Session: 25 Board: 175 Page in the Book of Abstracts: C364
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Optical and Pyroelectric Properties and Structure of 2[K+H(C4H5O5)-].C4H6O5
Authors: M. M. R. Costa, V. H. Rodrigues, E. de Matos Gomes, M. S. Belsley, A. Gnanasundaram, A. Criado
Keywords: pyroelectricity, crystal structure analysis, optical activity
Poster Session: 25 Board: 176 Page in the Book of Abstracts: C364
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Geometric Analysis of Tartrate Coordination Modes from Crystallographic Data
Authors: H. H.-Y. Sung, J. A. K. Cha, S. Thushari, I. D. Williams
Keywords: inorganic carboxylates, crystal engineering, chiral compounds
Poster Session: 25 Board: 177 Page in the Book of Abstracts: C365
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12 Surfaces, Interfaces, Liquids and Thin Films
11. Thin Films and Multilayers

Evolution of Nanocrystallinity in Periodic Mesoporous Anatase Thin Films
Authors: S. Y. Choi, M. Mamak, S. Speakman, N. Chopra, G. A. Ozin
Keywords: crystal growth, in situ temperature diffraction, thin film
Poster Session: 25 Board: 178 Page in the Book of Abstracts: C413
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Sol-gel Synthesis and Study of LapO4 Doped with Cerium(III) and Ytterbium(III) Thin Films
Authors: A. Alemi, B. Golzadeh
Keywords: sol gel, lanthanium phosphate, cerium and ytterbium
Poster Session: 25 Board: 179 Page in the Book of Abstracts: C413
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Pulsed Laser Deposition Growth of Thin Hydroxyapatite Layers on Titanium Substrates
Authors: j. Werckmann, A. Carrado, S. Joulié, G. Schmerber, J. Fearber, C. Ristoscu, G. Dormacian, S. Grigirescu, I. N. Mihailescu
Keywords: laser ablation, thin film, hydroxyapatite
Poster Session: 25 Board: 180 Page in the Book of Abstracts: C413
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Strain-mediated Phase Coexistence at Phase Transitions in Epitaxial Films
Authors: V. Kaganer, B. Jenichen, W. Braun, L. Daeweritz, K. H. Ploog
Keywords: phase transition, phase equilibria, epitaxial layers
Poster Session: 25 Board: 181 Page in the Book of Abstracts: C414
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Structural Properties of Ferromagnetic GaMnAs Layers
Authors: Z. Sourek, O. Pacherová, M. Cukr, V. Novák, J. Kub
Keywords: magnetic semiconductors, high resolution X-ray diffraction, epitaxial layers
Poster Session: 25 Board: 182 Page in the Book of Abstracts: C414
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Estimation of Lattice Structure of Strained-Si Wafers Using Highly Parallel X-Ray Microbeam (I)
Authors: K. Fukuda, N. Tomita, K. Hayashi, Y. Tsusaka, Y. Kagoshima, J. Matsui, A. Ogura
Keywords: silicon technology, synchrotron X-ray diffraction, X-ray microanalysis of thin specimens
Poster Session: 25 Board: 183 Page in the Book of Abstracts: C414
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Estimation of Lattice Structure of Strained-Si Wafers Using Highly Parallel X-Ray Microbeam (II)
Authors: Y. Tsusaka, K. Fukuda, N. Tomita, K. Hayashi, Y. Kagoshima, J. Matsui, A. Ogura
Keywords: silicon technology, synchrotron X-ray diffraction, X-ray microanalysis of thin specimens
Poster Session: 25 Board: 184 Page in the Book of Abstracts: C414
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Study of Te Diffusion into Structure GaSb-n/GaSb-p on GaSb-n Substrate
Authors: E. Rosendo, R. Vargas Sanabria, J. Martínez, T. Díaz, H. Juárez, F. de Anda, M. A. Vidal
Keywords: diffusion, high resolution X-ray diffraction, LPE
Poster Session: 25 Board: 185 Page in the Book of Abstracts: C414
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Density and Mobility of Carriers in AlGaSb and InGaAsSb Alloys Obtained by LPE
Authors: H. Juarez Santiesteban, E. Rosendo, R. Romano, T. Díaz, G. García, J. Martínez, M. Rubin, H. Navarro
Keywords: liquid phase epitaxy, reflectivity spectra, ternary alloys
Poster Session: 25 Board: 186 Page in the Book of Abstracts: C415
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XRD Study of Strongly Textured and Stressed Thin Films
Authors: R. Kuzel, D. Simek
Keywords: powder diffraction, reciprocal space mapping, thin film
Poster Session: 25 Board: 187 Page in the Book of Abstracts: C415
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Residual Stress in Tungsten Thin Films for Photon Counting Applications
Authors: D. Balzar, L. M. Kaatz, A. Lita, D. Rosenberg, S. Nam, A. J. Miller, R. E. Schwall
Keywords: residual stress, thin film, tungsten compounds
Poster Session: 25 Board: 188 Page in the Book of Abstracts: C415
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Ordered SAMS of Peptide Nucleic Acids on Surfaces with DNA Recognition Capability
Authors: J. A. Martín-Gago, C. Briones, E. Mateo-Martí
Keywords: self assembled monolayers, peptide nucleic acids, biosensors
Poster Session: 25 Board: 189 Page in the Book of Abstracts: C415
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Spin Reorientation in Thin Au/Co/Au Films: in-situ XMCD and EXAFS Study
Authors: E. Holub-Krappe, C. Andersson, T. Konishi, O. Karis, H.-J. Maletta, D. Arvanitis
Keywords: magnetic films, X-ray magnetic circular dichroism, XAFS
Poster Session: 25 Board: 190 Page in the Book of Abstracts: C415
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17 Characterization of Defects, Microstructures and Textures
4. Diffraction

Quantitative X-ray Diffraction Study of Welded Joints in Heat-resistant Steels
Authors: J. L. Garin, R. L. Mannheim
Keywords: Rietveld refinement, welding, heat resistant steels
Poster Session: 25 Board: 191 Page in the Book of Abstracts: C448
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Detection of Weak X-ray Waves Scattered by the Crystal Subsurface Inclusions
Authors: H. Bezirganyan, H. H. Bezirganyan Jr., S. E. Bezirganyan, P. H. Bezirganyan Jr.
Keywords: inclusions in crystal, grazing incidence diffraction, X-ray backscatter diffraction
Poster Session: 25 Board: 192 Page in the Book of Abstracts: C448
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Dislocations and Crystallite Size in Forsterite Produced at 11 GPa and 1400 oC
Authors: K. Nyilas, H. Couvy, P. Cordier, T. Ungár
Keywords: dislocation structure, microbeam analysis, high resolution X-ray diffraction
Poster Session: 25 Board: 193 Page in the Book of Abstracts: C448
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X-Ray Synchrotron Studies of AlGaAs based Lasers Structures
Authors: K. Wieteska, W. Wierzchowski, W. Graeff, G. Gawlik, A. Mal?g
Keywords: defects, semiconductors, diffraction
Poster Session: 25 Board: 194 Page in the Book of Abstracts: C449
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Strain Profiles in the Insulated Buried Layers Obtained by He Implantation in AlGaAs
Authors: W. Wierzchowski, K. Wieteska, W. Graeff, G. Gawlik, A. Turos, J. Maurin, A. Mucklich
Keywords: strain, ion implantation, diffraction
Poster Session: 25 Board: 195 Page in the Book of Abstracts: C449
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Huang Diffuse Scattering by Mesoscopic Interstitial Defects in BCC Metals
Authors: S. Dudarev, D. N. Manh
Keywords: diffuse scattering, defect clusters, defect structure
Poster Session: 25 Board: 196 Page in the Book of Abstracts: C449
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XRD Peak Profiles in the Case of the Lognormal Crystallite Size Distribution
Authors: N. Budarina, O. Boytscov
Keywords: powder diffraction, crystallite size distribution, XRD
Poster Session: 25 Board: 197 Page in the Book of Abstracts: C449
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Evolution of Nanostructure States of Cu-powders Prepared by Ball Milling
Authors: O. Boytsov, A. I. Ustinov, E. Gaffet, F. Bernard
Keywords: nanostructures, ball milling, X-ray powder diffraction pattern
Poster Session: 25 Board: 198 Page in the Book of Abstracts: C449
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Defects in γ Irradiated Cz-Si annealed under high pressure
Authors: P. Vagovic, J. Bak-Misiuk, A. Misiuk, A. Shalimov, K. Orlinska, I. Kovacevic, B. Pivac, M. Prujszczyk
Keywords: Cz Si, gamma irradiation, annealing
Poster Session: 25 Board: 199 Page in the Book of Abstracts: C450
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X-Ray Diffuse Scattering on the First Type Defects in Semiconductors
Authors: A. Shalimov, K. Shcherbachev, J. Bak-Misiuk
Keywords: diffuse scattering, point defects, high resolution X-ray diffraction
Poster Session: 25 Board: 200 Page in the Book of Abstracts: C450
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Structural and Microstructural Studies of Synthetic and Naturally Occurring Hydroxyapatites using Powder Diffraction
Authors: S. Chakraborty, A. K. Mukherjee
Keywords: hydroxyapatite, microstructural analysis, Rietveld refinement
Poster Session: 25 Board: 201 Page in the Book of Abstracts: C450
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An X-ray Diffraction Study on Dislocation Microstructure of as-prepared Al-Al2O3 Composites
Authors: A. K. Deb, P. Chatterjee, S. P. Sen Gupta
Keywords: composites, X-ray diffraction, dislocation structure
Poster Session: 25 Board: 202 Page in the Book of Abstracts: C450
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Strain-free Oxide Nanopowders, Facts and ex-Oxalate MgO Case
Authors: N. Audebrand, C. Bourgel, D. Louër
Keywords: line profile analysis, microstructure, nanoparticles
Poster Session: 25 Board: 203 Page in the Book of Abstracts: C451
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Geterostructures of Bacterial Cellulose Acetobacter Xylinum Intercalated by Drug Materials
Authors: V. Klechkovskaya, V. Volkov, N. Stepina, E. Shtykova, K. Dembo, V. Kopeikin, A. Khripunov, Y. Baklagina
Keywords: electron and X-ray diffraction, bacterial cellulose, organic inorganic hybrid materials
Poster Session: 25 Board: 204 Page in the Book of Abstracts: C451
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Honeycomb Diffuse Intensities in NaREF4 Upconversion Materials
Authors: M. Hostettler, J. Hauser, H. Bürgi, K. W. Krämer, T. Weber
Keywords: disordered materials, diffuse scattering, phosphors
Poster Session: 25 Board: 205 Page in the Book of Abstracts: C451
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Stacking Faults and Internal Strains in DHCP Phase of La
Authors: A. Kuznetsov, V. Dmitriev, F. Langenhorst, E. Estevez-Rams, L. Dubrovinsky
Keywords: metals, stacking faults, phase transitions and structure
Poster Session: 25 Board: 206 Page in the Book of Abstracts: C451
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X-Ray Line Profile Analysis of CeO2 Nanoparticles
Authors: N. Armstrong, R. Whitely, A. L. Vella, A. Dowd, I. Dragomir-Cernatescu
Keywords: line profile analysis, nanoparticles, dislocations
Poster Session: 25 Board: 207 Page in the Book of Abstracts: C452
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Application of Molecular Modelling to Study Nucleation, Impurity Segregation, Solvent Adsorption and Polymorphic Transformation
Authors: K. J. Roberts, K. Pencheva, R. B. Hammond, V. Ramachandran
Keywords: morphology, polyhedral clusters, binding energy
Poster Session: 25 Board: 208 Page in the Book of Abstracts: C452
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Development of Crystallographic Textures in Diamond Films
Authors: J. te Nijenhuis, M. J. Fransen, J. H. A. Vasterink
Keywords: diamond, microdiffraction, preferred orientation
Poster Session: 25 Board: 209 Page in the Book of Abstracts: C452
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New Tools for Microstructure Analyses of Polycrystalline Materials using an X-ray Area Detector
Authors: A. Rodriguez-Navarro, P. A. Lloret
Keywords: CCD detector, crystallographic texture, grain size
Poster Session: 25 Board: 210 Page in the Book of Abstracts: C452
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18 Electron Microscopy
1. Application to Macromolecules

Electron Microscopic Single Particle Analysis of the Clamp Loading Complex from Pyrococcus furiosus
Authors: T. Miyata, H. Suzuki, T. Oyama, K. Mayanagi, Y. Ishino, K. Morikawa
Keywords: DNA replication, ATPase, electron microscopy
Poster Session: 25 Board: 211 Page in the Book of Abstracts: C455
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Correlation between Function and Oligomeric State of Human RECQ1 Helicase Revealed by Biochemical and Cryo-EM Analysis
Authors: L. Muzzolini, F. Beuron, S. Cui, V. Popuri, P. Freemont, A. Vindigni
Keywords: DNA repair and recombination enzymes, cryoEM, oligomeric state
Poster Session: 25 Board: 212 Page in the Book of Abstracts: C455
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18 Electron Microscopy
2. Cryo-microscopy

Electron Cryomicrocopy of Epsilon 15 Phage
Authors: W. Chiu, W. Jiang, J. Chang, P. Weigele, J. King
Keywords: three dimensional structure, cryoEM, phage particle
Poster Session: 25 Board: 213 Page in the Book of Abstracts: C455
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19 Electron Diffraction
2. High Resolution Results

Increasing the Precision of Quantitative CBED Structure Factor Measurements
Authors: P. Nakashima
Keywords: quantitative CBED, geometric distortions, accurate structure factors
Poster Session: 25 Board: 215 Page in the Book of Abstracts: C457
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21 Symmetry and its Generalisations
1. General Symmetry: Theory

VRML General Position Diagrams of non-Cubic Magnetic Space Groups
Authors: D. B. Litvin, J. Burke, N. Cordisco
Keywords: magnetic space groups, general position diagrams, three dimensional visualization
Poster Session: 25 Board: 216 Page in the Book of Abstracts: C473
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Database of the Subperiodic Rod Groups on the Bilbao Crystallographic Server
Authors: M. I. Aroyo, C. Capillas, P. Konstantinov, H. Wondratschek
Keywords: bilbao crystallographic server, subperiodic rod groups, crystallographic database
Poster Session: 25 Board: 217 Page in the Book of Abstracts: C473
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Fibration-defined Integer and Non-integer Axes
Authors: M. Samoilovith, A. L. Talis
Keywords: fibration, non integer axes, algebraic construction
Poster Session: 25 Board: 218 Page in the Book of Abstracts: C473
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A Fibre Bundle Approach to the Description of the Symmetry of Magnetic Structures in a 6-dimensional Space
Authors: J. Z. Warczewski, P. Gusin
Keywords: fibre bundles, magnetic groups, aperiodic structures
Poster Session: 25 Board: 219 Page in the Book of Abstracts: C473
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21 Symmetry and its Generalisations
3. Pseudo-Symmetry: Recognition and Applications

Validation of a Twinned Pseudo Symmetric Crystal using a Hierarchical Pathway
Authors: A. D. Rae, H. O. Sřrensen
Keywords: pseudosymmetry, twinning, constrained refinement
Poster Session: 25 Board: 220 Page in the Book of Abstracts: C473
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Relationships between Independent Molecules in Z'=2 Structures
Authors: A. Collins, D. J. Watkin, R. I. Cooper
Keywords: pseudosymmetry, space group symmetry, disorder
Poster Session: 25 Board: 221 Page in the Book of Abstracts: C474
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Twinning Investigation via the Primitive Cell of Bravais Lattices
Authors: G. Ferraris, M. Nespolo
Keywords: twinning, centred lattices, primitive lattices
Poster Session: 25 Board: 222 Page in the Book of Abstracts: C474
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28 Art, Cultural Heritage and Crystallography
1. Art, Cultural Heritage and Crystallography

Applied Symmetry - Medieval Floor Tiles Excavated at the Castle of Kronberg.
Authors: A. Haake, H.-G. Strickhausen, G. N. Strickhausen-Bode
Keywords: plane symmetry, medieval floor tiles, Kronberg
Poster Session: 25 Board: 223 Page in the Book of Abstracts: C493
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A New Approach in Studying Ancient Cu-Sn Artifacts: Measure of Crystal Orientation and Phase Distribution by EBSD Analysis.
Authors: F. Zaghis, L. Peruzzo, G. Salviulo, G. Molin
Keywords: EBSD, Cu Sn alloy, phase distribution
Poster Session: 25 Board: 224 Page in the Book of Abstracts: C493
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29 Other Topics
1. Crystallography and Forensic Science

Use the X-ray Diffraction in Forensic Science as a Device for Phase Analysis
Authors: M. Kotrly
Keywords: forensic microanalysis, powder diffraction, phase analysis
Poster Session: 25 Board: 225 Page in the Book of Abstracts: C495
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29 Other Topics
3. Other

Resolving Ambiguous Side-chain Orientations of Asparagine and Glutamine
Authors: C. Weichenberger, M. Sippl
Keywords: structure validation, pseudopotential, potential energy calculation
Poster Session: 25 Board: 226 Page in the Book of Abstracts: C495
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Late Abstracts
1

Structure and Properties of Aminoacid Adducts with 3d Metals
Authors: L. Wiehl, J. Schreuer, E. Haussühl, K. Removic-Langer
Keywords: structure determination, betaine, magnetic ordering
Poster Session: 25 Board: 227 Page in the Book of Abstracts: C0
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This is an archive of the official website for the IUCrXX Congress at Florence in 2005. Some images and text may be missing and some links no longer work.