Acta Crystallographica Section A
Acta Crystallographica
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Volume 60| Part a1

ISSN: 2053-2733

August 2004 issue

Abstracts of the 22nd European Crystallography Meeting

Budapest, Hungary, 26-31 August 2004

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abstracts

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Electron density determination under not ambient conditions

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Negative thermal expansion materials

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Charge densities of periodic and aperiodic crystals as studied by the maximum entropy method

S. van Smaalen and L. Palatinus

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Microfocus diffraction with X-ray synchrotron radiation

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Statistical methods in protein crystallography

R. J. Read, A. J. McCoy and L. C. Storoni

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Self-reassembly in the organic solid state

J. Atwood, L. J. Barbour and Á. Jerga

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Spin cross-over complexes: structures and photomagnetism of high spin, low spin and metastable states and the LIESST effect

J. A. K. Howard, V. A. Money, J. Elhaik, M. A. Halcrow, J. Sánchez Costa, S. Marcén and J.-F. Létard

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Phasing with SHELX

G. M. Sheldrick

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Quantitative electron diffraction structure analysis

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Novel structures in 'simple' metals

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An analysis of the 'resonance-assisted hydrogen bond' (RAHB) concept and its application to pyrazole clusters

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Robotics and e-science; their impact on crystallography

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Neutron scattering at high pressure

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Molecular infection: the invasion complex between internalin of Listeria monocytogenes and human E-cadherin

W.-D. Schubert, T. Wollert, C. Urbanke and D. W. Heinz

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From crystal structure to molecular recognition principles: mining in crystal data as a prerequisite for drug design

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In vitro protein ligation and its application in structural analysis of lipidated proteins

A. Rak, O. Pylypenko, T. Durek, A. Watzke, S. Kushnir, L. Brunsveld, H. Waldmann, S. R. Goody and K. Alexandrov

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A new protein-expression platform based on a eukaryotic parasite Leishmania tarentolae

R. Breitling, S. Kushnir, N. Callewaert, R. Pietrucha, R. Contreras, S. M. Beverley and K. Alexandrov

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Generation of phosphorylated proteins for structural studies

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Differences in the folding robustness of two variants of green fluorescent protein

J.-D. Pédelacq

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From gene to protein automatically. A platform technology for systematic, automated and high-throughput protein expression and purification

G. Cameron, R. Mount and K. Auton

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Refolding, purification and crystallisation of a malaria antigen, AMA1 from Plasmodium falciparum

A. Batchelor, T. Bai and A. Gutpa

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Automation of macromolecular crystallography data collection at the ESRF

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Automated crystal screening for high-throughput X-ray crystallography at Stanford Synchrotron Radiation Laboratory

A. M. Deacon, A. E. Cohen, P. J. Ellis, S. McPhillips, T. M. McPhillips, M. D. Miller, R. P. Phizackerley, J. Song, S. M. Soltis, I. Tsyba, H. van den Bedem, G. Wolf and Z. Zhang

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Detection of protein crystals frozen in loop-shape holders

V. S. Lamzin and S. B. Pothineni

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Searching for polymorphs: a novel automated parallel crystallisation and X-ray powder diffraction system

A. Johnston, A. Florence, N. Shankland and S. L. Price

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A fully automated diffraction system for the small-molecule laboratory

M. Light, M. Hursthouse and Y. Li

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Statistical phase improvement without a solvent boundary

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Automatic protein models with flexible fragments

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Direct location of individual sulfur atoms from weak medium-resolution SAD data

J. É. Debreczeni and G. M. Sheldrick

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CRANK - new methods for automated structure solution

S. Ness, R. A. G. de Graaff, J. P. Abrahams and N. S. Pannu

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MAIN in 2004: model building at 100 residues per minute

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Protein function in the crystalline state

A. Mozzarelli, S. Bettati and S. Bruno

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Adding a fourth dimension to protein structures: intermediates, perturbations and movies.

B. Vallone, D. Bourgeois, A. Arcovito, A. E. Miele, G. Sciara, F. Schotte, M. Wulff, P. Anfinrud and M. Brunori

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Structural characterization of bacterial cytochrome c peroxidases in different redox states: insights on activation and catalytic mechanisms

A. Echalier, G. W. Pettigrew and V. Fülöp

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Catalytic cycle of Plasmodium falciparum lactate dehydrogenase

A. Hadfield, C. Limpkin, J. Read, C. Shammas, D. Shoemark, R. Tranter and L. Brady

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Protein kinetics: relaxations on atomic length scales

M. Schmidt, S. Rajagopal, S. Anderson and K. Moffat

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Adeno-associated virus replication initiator assembly

F. Dyda, A. B. Hickman and D. R. Ronning

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Crystal structure of a SUMOylated target

P. Knipscheer, P. van Dijk, A. Pichler, F. Melchior and T. Sixmaa

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Mutants at the 4th and 5th positions of the sequence d(gcGXYAgc) suggest a variety of the DNA octaplex

W. Adachi, J. Kondo, K. Mitomi, T. Ciengshin, T. Sunami and A. Takénaka

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Conformational variation of the DNA Holliday junction

N. H. Hopcroft, J. H. Thorpe, A. L. Brogden, B. C. Gale and C. J. Cardin

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Molecular basis of telethonin-mediated linkage of the N-terminus of titin within the sarcomeric Z-disc

N. Pinotsis, P. Zou, M. Marino, S. Lange, A. Popov, I. Mavridis, M. Gautel, O. M. Mayans and M. Wilmanns

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Structure of the human outer-mitochondrial membrane monoamine oxidase B at 1.7 Å resolution

A. Mattevi, M. Li, F. Hubalek, D. E. Edmondson and C. Binda

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Structural studies of Imatinib in complex with its targets in CML and GIST: the molecular basis for selectivity and resistance

S. W. Cowan-Jacob

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Click chemistry: an original approach for drug discovery

Y. Bourne, H. C. Kolb, Z. Radic, B. Sharpless, P. Taylor and P. Marchot

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Structure-based drug design of a new class of antibacterial agents

V. Blanc, M. Capet, C. Carrez, A. Genevois-Borelli, J.-P. Guilloteau, J.-P. Martin, M. Mathieu, S. Vincent, S. Wentzler and V. Mikol

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The temptation of inactivity

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Crystal structure of cyanobacterial photosystem II

T. M. Iverson, K. N. Ferreira, K. Maghlaoui, J. Barber and S. Iwata

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Crystal structure of oxido squalene cyclase

R. Thoma, B. D'Arcy, F. Müller, E. Kusznir, M. Stihle, O. Morand and A. Ruf

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Activation of a vinculin binding site (VBS) in the talin rod involves rearrangement of a five-helix bundle

E. Papagrigoriou, A. Gingras, D. R. Critchley and J. Emsley

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Experimental observation of the pentacovalent intermediate in dUTPase: structural snapshots along the reaction coordinate

O. Barábas, V. Pongrácz, J. Kovári, M. Wilmanns and B. G. Vértessy

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Crystal structure of catalase-peroxidase from Mycobacterium tuberculosis

K. A. Brown, T. Bertrand, N. A. J. Eady and J. N. Jones

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Atomic and ultra-high resolution crystallography reveal subtleties in substrate binding

A. Schmidt and V. S. Lamzin

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Using thrombin to study protein–ligand interactions

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Understanding protein–ligand interactions for drug design: a structural perspective

M. T. Stubbs, D. Rauh and G. Klebe

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Structural basis of diverse substrate recognition by PMM/PGM from P. aeruginosa

C. Regni, P. A. Tipton and L. J. Beamer

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Evolutionary links in the metabolic synthesis and degradation of nucleotides: prove and prejudice

O. Mayans, M. Marino, M. Deuss, D. Svergun and R. Sterner

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Rational proteomics: substrate specific fingerprints in SCOR enzymes

W. Duax, L. Habegger, R. Huether and V. Pletnev

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Can topological analysis of intermolecular interactions explain differences in the physico-chemical properties of related chiral compounds?

S. Larsen, H. O. Soresen, A. Ø. Madsen and R. F. Stewart

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Tuning protons in hydrogen bonds: diffraction + temperature = chemistry?

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Intermolecular interactions in molecular materials from the topological analysis of the electron density point of view

M. Souhassou, L. Pretto, P. Gilli, S. Dahaoui, N. Claiser, S. Pillet and C. Lecomte

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Experimental and theoretical electron density and electrostatic properties as a tool for understanding activity of HIV-1 integrase inhibitor precursors

D. Firley, B. Courcot, A. Spasojevic-de Biré, J. M. Gillet, B. Fraisse, F. Zouhiri, D. Desmaele, J. d'Angelo, P. Becker and N. E. Ghermani

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An electrochemically controlled molecular shuttle

K. Wozniak, B. Korybut-Daszkiewicz, R. Bilewicz, A. Wieckowska and S. Domagala

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Charge density studies of some iron nitrosyl complexes

Y. Wang, J. J. Lee and I. J. Hsu

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Electron densities in prototypic antiferromagnets from gamma-ray diffraction

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Invarioms for automated low order data charge density analysis – optimizing conditions

B. Dittrich, M. Messerschmidt, C. B. Hübschle, M. Strumpel and P. Luger

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Investigation of the cytosine–decavanadate interaction from an experimental charge density: a supramolecular arrangement of Na₃V₁₀O₂₈(C₄N₃OH₅)₃(C₄N₃OH₆)₃·10H₂O in the solid state

N. Bosnjakovic-Pavlovic, N. Bouhmaida, A. Spasojevic-de Biré, I. Correia, I. Tomaz, F. Avecilla, J. Pessoa, U. B. Mioc and N. E. Ghermani

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Study of electronic interactions in yttrium and gadolinium-semiquinoato complexes

N. Claiser, M. Souhassou, B. Gillon and C. Lecomte

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The legacy of P.M. de Wolff

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Superspace description of two-dimensional distributions of defects. Application to the analysis of vacancy ordering

L. Elcoro and J. M. Perez-Mato

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Superspace approach applied to the Y series of hexagonal ferrites

I. Orlov, A. Arakcheeva and G. Chapuis

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Modulated charge or orbital ordering in two-dimensional or three-dimensional manganites

O. Pérez, D. Grebille, N. Guiblin, P. Beran, C. Martin, M. Hervieu and R. Retoux

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Modulations in complex structures – two case studies

S. Lidin, C. Pay-Gomez and M. Boström

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Direct imaging of phason-related disorders in decagonal Al–Ni–Co by scanning transmission electron microscopy

E. Abe and S. J. Pennycook

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Growth of metal films on quasicrystals

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Crystallographic defects in approximants of quasicrystals

V. Demange and J. M. Dubois

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Interplay of periodicity and aperiodicity for the physical properties of aperiodic crystals

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Structural ordering of decagonal Al–Co–Ni

W. Steurer, S. Katrych, K. Hassdenteufel, M. Kobas, T. Weber and G. Krauss

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Advances and accuracy considerations on crystal structure refinement using highly dynamical electron diffraction data generated with a parallel electron beam

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The use of nanodiffraction for the structure analysis of beam-sensitive material

U. Kolb and T. Gorelik

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Three-dimensional reconstruction of quasicrystal approximant structures by electron crystallography

X. Zou, Z. Mo, S. Hovmöller, X. Li and K. Kuo

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Charge-density studies on hematite by convergent-beam electron diffraction

R. Theissmann, H. Ehrenberg, H. Fuess, K. Tsuda and M. Terauchi

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Precession electron diffraction, high-resolution microscopy and atom-probe analysis of nano-size precipitates in Al–Zn–Mg industrial alloys

V. Hansen, A. Kverneland, R. Vincent, X. Z. Li, K. Stiller and J. Gjonnes

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Structure determination of the precipitates of AlMgSi alloys by electron diffraction and ab initio calculations

S. J. Andersen, C. D. Marioara, R. Vissers, A. G. Frøseth, P. Derlet and H. W. Zandbergen

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Beyond locating the atoms towards addressing the electronic structure of crystals using advanced transmission electron microscopy

J. Tafto, L. Wu, R. F. Klie and Y. Zhu

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Quantitative electron diffraction in studies of electron distribution in crystals

Y. Zhu, L. Wu, J. Zheng, J. W. Davenport and J. Tafto

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TEM investigation of aerinite, compared with synchrotron and X-ray powder diffraction data

D. Nihtianova, U. Kolb, J. Li and I. Queralt

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Structural investigations of nanocrystalline TiO₂ samples

I. Djerdj, A. M. Tonejc and A. Tonejc

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Study of crystallographic aspects of the formation of pearlite in carbon steels using transmission electron microscopy

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Biomineralization and stability of framboidal greigites

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Crystal chemistry of the divalent cation in the alluaudite structure

F. Hatert and M. Rondeux

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Anti-Loewenstein behaviour in the melilite and sodalite structure types

W. Depmeier and L. Peters

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On the synthesis, crystal chemistry and magnetic properties of rasvumite and related compounds

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Phase diagrams of minerals from density-functional perturbation theory

A. R. Oganov, D. Y. Jung, G. D. Price and M. J. Gillan

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Squeezing magnets: implications for crystallography and geophysics

G. Steinle-Neumann

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Axial ratio and elastic constants of hcp Fe under Earth's core conditions

C. M. S. Gannarelli, D. Alfè and M. J. Gillan

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Crystallographic transitions related to magnetic and electronic phenomena under high pressure in iron oxides and compounds

G. Kh. Rozenberg, M. P. Pasternak and L. S. Dubrovinsky

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High-pressure behavior of pyroxenes

T. Boffa Ballaran

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High-pressure phase transition of Fe₂O₃

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Neutron diffraction analyses of intact museum objects

W. Kockelmann, A. Kirfel, C. Neelmeijer, H.-M. Walcha, R. Traum, R. Linke and M. Schreiner

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Direct determination of defect structures in kaolin minerals by high-resolution transmission electron microscopy (HRTEM)

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Pushing the limits of laboratory X-ray (micro) diffraction

C. Kirk and G. Cressey

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Archeometric study of Dutch tin spoons from Amsterdam: 1350–1750 AD. A neutron scattering study

D. Visser, W. Kockelmann, P. Hallebeek, J. Veerkamp and W. Krook

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Synchrotron X-ray analysis and diffraction mapping in art and archaeology

J. L. Hodeau, M. Anne, I. Bardies, E. Dooryhée, P. Martinetto, S. Rondot, J. Salomon, G. B. M. Vaughan and P. Walter

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Are the HOH layers of the heterophyllosilicates suitable to prepare pillared materials?

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Mesoporous materials as nucleation-inducing substrates for protein crystallization

N. E. Chayen, E. Saridakis, Y. Nemirovsky and L. Hench

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Structural study of dye-modified synthetic mordenites

P. Simoncic and T. Armbruster

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Estimating adsorption energy in AlPO₄-15 molecular sieve – some approaches based on experimental charge-density modelling

F. Porcher, E. Aubert, M. Souhassou and C. Lecomte

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Crystal structures of double caesium–zirconium and barium–zirconium orthophosphates

E. Gobetchiya, Y. Kabalov, V. Pet'kov and M. Sukhanov

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The quest for logics for the crystallization of sensitive, heterogeneous and unstable complexes

T. Auerbach and A. Yonath

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Nucleation in the presence of uncharacterised impurities

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Overcoming crystallisation obstacles in the pharmaceutical industry

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Germanium zeotypes

M. A. Monge, E. Gutiérrez Puebla, N. Snejko, M. E. Medina and M. Iglesias

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Designed ankyrin repeat protein libraries: a valuable new tool for the crystallization of biological macromolecules

M. G. Grütter, A. Kohl, H. K. Binz, P. Amstutz, M. T. Stumpp, C. Briand, G. Capitani, P. Forrer and A. Plückthun

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Diffraction probes of charge and orbital ordering: from perovskites to geometrically frustrated systems

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Resonant X-ray diffraction on manganites

S. Grenier, K. J. Thomas, V. Kiryukhin and J. P. Hill

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Structural phase transition and charge-ordering effect in η-Na_1.286V₂O₅

F. Duc and P. Millet

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Phonon and defect-induced effects in resonant 'forbidden' reflections

V. E. Dmitrienko, E. N. Ovchinnikova, K. Ishida, J. Kokubun, A. Kirfel, S. P. Collins, D. Laundy, A. P. Oreshko, Y. Joly and D. Cabaret

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VCD spectroscopic determination of absolute stereochemistry as a complementary technique for investigation of chiral drugs

H. Turner, C. Frampton, A. Russell, M. Claybourn and R. Roberts

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Precise absolute-structure determination in light-atom crystals

S. Parsons and H. Flack

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Image plate and CCD detectors for light-atom absolute structure determination: comparison and contrast

J. D. Ferrara, L. M. Daniels, R. Benson, H. Ota, K. Sasaki and M. Chruszcz

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Conformational chirality of sulfonylpyrimidine derivatives

A. Visnjevac, M. Luic, M. Zinic and B. Zinic

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A third blind test of crystal structure prediction

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The 2004 blind test of crystal structure prediction

G. M. Day and S. Motherwell

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Searching the CSD for polymorphs

J. van de Streek

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A new geometrical approach to configurational stability of layered structure types

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Structure determination from powder diagrams by crystal structure prediction

C. Buchsbaum and M. U. Schmidt

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Smart HBs in the design of crystals, molecular devices and functional materials

P. Gilli, L. Pretto and G. Gilli

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Rigid molecular hosts as building blocks for network structures

M. J. Hardie, R. Ahmad and C. Sumby

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Crystal structures of 1,5,9,18,22,26-hexaaza[11.11]-p-cyclophane adducts: two-dimensional supramolecular networks

T. Borowiak, M. Kubicki and G. Dutkiewicz

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Are predicted structures high-pressure polymorphs?

I. D. H. Oswald, S. Parsons, D. R. Allan and W. D. S. Motherwell

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Enclosing chemical space

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Selectivity by inclusion

L. R. Nassimbeni

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Symmetry and asymmetry in the associations of molecular crystals

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Guest dependant solid-state fluorescence

J. L. Scott and K. Tanaka

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Interaction in nanoporous supramolecular crystals

B. Toudic, L. Bourgeois, C. Ecolivet, C. Odin, P. Garcia, P. Bourges, G McIntyre and T. Brewcewski

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Study of the pseudopolymorphism in the host–guest systems

Yu. Chumakov, E. Weber, B. Ibragimov, S. Talipov, M. Perrin, Yu. Simonov and B. Tashkhodjaev

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Unexpected solid-state fluorescence of an organic pigment

M. U. Schmidt, J. E. Djanhan, T. Metz and M. Bolte

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X-ray analysis of various reaction pathways through nitrenes

Y. Ohashi, T. Mitsumori and H. Uekusa

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A re-examination of the bond valence model

F. Liebau and X. Wang

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Computation of kinetic and thermodynamic characteristics for close-packed crystalline solutions from diffuse scattering and phase diagram data

T. Radchenko, H. Zapolsky, D. Blavette and V. Tatarenko

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High-pressure recrystallisation - a route to new polymorphs and solvates of small molecules

F. P. A. Fabbiani, D. R. Allan, S. Parsons and C. R. Pulham

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Chlorothalonil: unexpected and unpredictable polymorphic structures

M. Tremayne, B. M. Kariuki, H. H. Y. Tsui, S. L. Price and J. C. Cherryman

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MgIr, a new intermetallic compound with 25-atoms crystal structure solved from powder diffraction

R. Cerny, G. Renaudin and V. Favre-Nicolin

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New possibilities in stress and strain analysis with synchrotron radiation and neutrons

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Anisotropic microstrain-like diffraction-line broadening due to composition variations and other origins

A. Leineweber and E. J. Mittemeijer

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Joint-probability methods for indexing impure and multi-component powder diffraction patterns

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An analytical approach to the indexing of multiphase powders

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Determination of composition and strain field of nanostructured semiconductor materials

W. Neumann, H. Kirmse, I. Häusler, R. Otto and I. Hähnert

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Dipeptide nanotubes: towards a functionalized channel interior

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Whole profile fitting to electron diffraction patterns from nanocrystalline powders

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Morphological changes in isotactic polypropylene evaluated by SAXS analysis: a comparison between polymer samples obtained by different Ziegler–Natta catalysts

E. Ferracini, R. Goergl and A. Mazzavillani

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Structural and spectroscopic properties in the (CH₃NH₃)₂Mn_1−xM_xCl₄ (0 ≤ x ≤ 1) system with M = Co or Cu

P. Durand and S. Techert

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Avoiding and detecting errors in X-ray crystal structures of small molecules

M. Lutz and A. L. Spek

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SYSTER and ISOQUEST: How good and unique are your data and structure?

R. de Gelder and J. M. M. Smits

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Recent advances in structure validation

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Coordinate uncertainties in protein structure comparison

T. R. Schneider

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Data validation 10 years on: the use of interactive ontologies

S. R. Hall and N. Spadaccini

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Automatic structure determination. Is it just a dream?

D. J. Watkin and R. I. Cooper

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ELVES and the acceleration of crystallography

J. Holton and T. Alber

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Fully automated small molecule structure determination: a crystallographic dark laboratory

M. Hursthouse, M. Light and Y. Li

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SIR2002, its heir SIR2004 and IL MILIONE

G. Polidori, M. C. Burla, B. Carrozzini, G. L. Cascarano, C. Giacovazzo and D. Siliqi

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The SYSTEM-S approach to automated structure determination: problems and solutions

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GUI design of the graphical tools in COOT

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Design and development of the Mercury visualiser

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Maintaining the history of an X-ray laboratory

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CCP4 molecular graphics project

E. Potterton and S. McNicholas

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A user interface toolkit for small molecule X-ray structure determination and analysis

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Self-assembly of aluminium nano-crystals on the decagonal surface of Al–Co–Ni quasicrystal – a low-energy electron diffraction study

Y. Weisskopf, M. Erbudak, T. Flückiger, A. R. Kortan, R. Lüscher and M. Mungana

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Particle sizing of tetrahedral and hemispherical particles from small-angle scattering experiments

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Analysis of strain state of semiconductor structures by large-angle convergent electron beam diffraction

H. Kirmse, I. Hähnert and W. Neumann

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High pressure diffraction studies of nanocrystalline materials

B. Palosz, V. Stel'makh, E. Grzanka, S. Gierlotka and W. Palosz

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Pressure–temperature neutron diffraction studies of PbZr_0.52Ti_0.48O₃ (PZT) system: polarisation rotation mechanism involving low symmetry phases

J. Rouquette, J. Haines, V. Bornand, M. Pintard, P. Papet, W. G. Marshall and S. Hull

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High pressure X-ray absorption spectroscopy: state of the art and future developments

J. Itié, F. Baudelet, C. Campos, A. Congeduti, B. Couzinet, M. D'Astuto, P. Munsch and A. Polian

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Novel chain structures in group VI elements

O. Degtyareva, E. Gregoryanz, H.-K. Mao and R. J. Hemley

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Crystallography at extreme conditions: state of the art

N. Dubrovinskaia and L. Dubrovinsky

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From crystalline to amorphous: total scattering used as universal local structural probe

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Using evolutionary algorithms for the investigation of disordered materials

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Characterising the structural disorder associated with superionic conduction in crystalline materials

D. A. Keen and S. Hull

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Characterization of radiation-damaged materials by means of small-angle X-ray scattering

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Stacking disorder in the hexagonal form of tris(bicyclo[2.1.1]hexeno)benzene

M. Hostettler, H.-B. Bürgi, H. Birkedal and D. Schwarzenbach

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Interplay between spin conversion and structural phase transformation: unusual spin crossover in an iron(II) complex

K. W. Törnroos, B. Vangdal, D. Chernyshov, M. Hostettler and H.-B. Bürgi

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Design and X-ray structures of new chiral ferrocenyl ligands to be used in asymmetric catalysis

J.-C. Daran, L. Routaboul, F. Rivals, S. Vincendeau and E. Manoury

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Single-crystal-to-single-crystal photochemistry in inclusion compounds

T. Lavy, Y. Sheynin, M. Kapon and M. Kaftory

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Unravelling the chemical property of the colouration bathochromic shift in the lobster carapace: a new crystal structure of unbound astaxanthin

J. Coppin, J. R. Helliwell and M. Helliwell

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From dihydroxyacetone (DHA) to dihydroxyacetone phosphate (DHAP) – solving the problem by the use of X-ray crystallography

K. Slepokura and T. Lis

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Ring-stacking and ring-laddering in the organic solid state

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CSDContact: a database of hydrogen-bond contacts for chemical groups

S. Motherwell and L. Infantes

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MOGUL: rapid retrieval of molecular geometry information from a crystallographic database

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Comparing structures with Z′ = 2 using CRYSTALS

A. Collins and R. I. Cooper

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The influence of ortho substituents on the twisting angle of a carboxyl group with respect to aromatic six-membered carbon rings

D. J. A. De Ridder, J. Bos and H. Schenk

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Nanoscratching, a new technique for applied crystallography

G. Kaupp and M. R. Naimi-Jamal

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Physical chemistry of lanthanide coordination polymers

S. A. Bourne and L. J. Moitsheki

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Thermogravimetric and IR spectroscopic hints of structure validated by X-ray crystallography

J. Madarász, P. Bombicz and Gy. Pokol

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Buy one, get one free – redefining the role of service crystallography in a pharmaceutical environment

T. Wagner and L. Oberer

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Single-crystal X-ray diffraction studies of light-activated molecular species

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In situ pressure crystallization: an alternative to crystallization by cooling

A. Katrusiak, A. Budzianowski and K. Dziubek

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Continuous symmetry and continuous chirality analyses: coordination compounds, proteins, quartz and more

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New molecular materials using TTF's and Pc's as building blocks

S. Decurtins and S.-X. Liu

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Vapochromic behaviour of the solid Ni(BME-DACH) in the presence of SO₂: structural characterization by single-crystal and powder diffraction

J. Reibenspies, N. Bhuvanesh, M. Darensbourg, M. Golden, P. Lee and Y. Zhang

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Towards the synthesis of supramolecular polygons and polyhedra containing the ruthenium-η⁶-arene unit

S. H. Dale and M. R. J. Elsegood

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Cluster-based catalysts for asymmetric synthesis

V. Moberg and E. Nordlander

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Neutron diffraction studies on optically-active deuterated molecules

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Neutron diffraction and magnetic structures

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Crystal and magnetic order in nanosized transition-metal oxides

K. Krezhov, E. Sváb, Gy. Mészáros, F. Bourée, Z. Somogyvári, P. Konstantinov and I. Nedkov

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Advanced analysis of neutron total scattering data: modelling disorder in network structures

D. A. Keen, M. T. Dove and M. G. Tucker

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Neutron protein structures at 12 K

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Teaching crystallography in a changing world

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Teaching about chirality in crystals and molecules

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Crystallography in kindergarten

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Teaching crystallography - an example of a course

I. Turowska-Tyrk

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Teaching crystallography on the internet

C. E. Naylor, D. S. Moss and C. Sansom

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Structural manipulation of hydrogen-bonded networks – inclusion of metal centres and chromophores and response to loss of symmetry

A. D. Burrows, N. J. Burke, R. W. Harrington, M. F. Mahon and S. J. Teat

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Crystal engineering based on mirror image recognition

B. Calmuschi and U. Englert

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Effect of hydrophilic–hydrophobic ratio in organic molecules on the crystal packing

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Intermolecular interactions in Au^I and Au^III complexes

C. Esterhuysen, S. Cronje, H. G. Raubenheimer and G. J. Kruger

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Stressing a hydrogen-bonded grid: changes in symmetry and topology

L Fábián, A Kálmán, Gy. Argay, G. Bernáth and Zs. Cs. Gyarmati

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Structural studies on the urokinase plasminogen activator receptor (uPAR), a key mediator of cancer invasiveness

L. Iuzzolino, A. Andolfo, N. Sidenius, F. Blasi and M. Degano

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Automated sample screening and data collection using BRUNO

M. Benning, J. Kaercher, R. Lancaster, S. Leo and F. Jin

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Crystal structure eprints: publication @ source through the open archive initiative

S. Coles, J. Frey, M. Hursthouse, L. Carr and C. Gutteridge

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Winners and losers – ranking crystals from diffraction images

A. R. Criswell, R. Bolotovsky, T. Niemeyer, R. Athay and J. W. Pflugrath

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HEiDi, new single-crystal diffractometer at the hot source of FRM-II

M. Meven and G. Heger

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Strategy of data collection based on statistic modelling

A. Popov and G. Bourenkov

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Application of a dual-source Weissenberg type diffractometer

H. Borrmann, H. Zhang, Yu. Prots, M. Schmidt and W. Schnelle

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On pentacovalent phosphorus intermediates of enzymatic phosphoryl transfer reactions

I. Berente and G. Náray-Szabó

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New structures solved using ab initio direct methods

G. Bunkóczi, J. É. Debreczeni and G. M. Sheldrick

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A direct approach towards high-resolution structure determination without Fourier inversion

K. F. Fischer, A. Kirfel and H. W. Zimmermann

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Charge density studies of biological macromolecules : beyond the spherical atom model

B. Guillot, C. Jelsch, A. Lagoutte, C. Gopi Mohan, V. Pichon-Pesme, E. Chabriere and C. Lecomte

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Hierarchical description of protein structure fragments obtained from analyses of promolecular electron density distributions

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A global/local optimisation technique with application to structural analysis of macromolecules

F. Long and G. N. Murshudov

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Ab initio structure solution by charge flipping

G. Oszlanyi and A. Suto

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Evaluation of different treatments of the normal matrix

S. D. Pantos, R. I. Cooper and D. J. Watkin

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SAD / MAD techniques in IL MILIONE

G. Polidori, M. C. Burla, B. Carrozzini, G. L. Cascarano and C. Giacovazzo

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Towards crystal structure of XEndoU, a novel endoribonuclease from X. laevis

F. Renzi, P. Laneve, U. Gioia, L. Leone, F. Altieri, M. Arceci, I. Bozzoni, M. Brunori, D. Tsernoglou, E. Caffarelli and B. Vallone

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Happy experiences with SAD phasing using Cu radiation

B. Schierbeek, A. Coetzee, C. Bauer and M. Bennig

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Direct incorporation of experimental phase information in model refinement

P. Skubák, G. N. Murshudov and N. S. Pannu

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Obtaining high-quality experimental phases: results from MAD experiments on urate oxidase derivative crystals with Gd complexes

M. Stelter, J. Vicat and R. Kahn

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Direct measurement of structure-factor phases on several protein structures

A. A. Stewart and Q. Shen

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Away from the edge: SAD phasing from the sulfur anomalous signal measured in-house with chromium radiation

R. Tyrrell, J. D. Ferrara, C. Yang, J. W. Pflugrath, H. Kawasaki, H. Yamazaki and A. Yamano

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Crystal structures of the S64C mutant monomer and dimer from Desulfovibrio vulgaris in the semiquinone state

G. Bombieri, R. Artali, D. Cavazzini, G. Gilardi, N. Marchini and G. L. Rossi

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Kinetic crystallography on cholinesterases

J. P. Colletier, A. Royant, A. Specht, F. Nachon, G. Zaccai, M. Goeldner, J. L. Sussman, I. Silman, D. Bourgeois and M. Weik

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Ultra-high resolution structure of a β-alanyl-CoA ammonia lyase (ACL)

A. Heine, T. Selmer, G. Klebe and K. Reuter

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Crystal structure of a reaction intermediate of pyruvate oxidase from Aerococcus viridans

E. C. M. Juan, T. Hossain, K. Suzuki, M. Tsunoda, S. Imamura, T. Yamamoto, T. Sekiguchi and A. Takénaka

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Neutron protein crystallography is greatly enhanced using perdeuterated proteins

F. Meilleur, D. A. A. Myles and M. Hartlein

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Functional relaxation determined by protein kinetics

M. Schmidt, A. Krasselt, F. Parak, K. Nienhaus, U. Nienhaus, V. Srajer and R. Pahl

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Symmetry at the active site of the ribosome: structure and function

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Crystal structure of the RNA binding domain of NS2 from BTV

C. Butan and P. Tucker

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Cellulosome assembly and the crystal structure of the cohesin–dockerin complex

A. L. Carvalho, F. M. V. Dias, J. A. M. Prates, T. Nagy, H. J. Gilbert, G. J. Davies, C. M. G. A. Fontes and M. J. Romao

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Oligomerization events mediated by coiled coils as kinase regulatory mechanism

P. García, M. Marino and O. Mayans

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Applied homology modelling in the study of cell-to-cell movement of cucumoviruses

Á. Gellért, K. Salánki, E. Huppert, G. Náray-Szabó and E. Balázs

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Structure of PACE12, an archaebacterial protein with GTPase activity and of unknown biological function

S. Gras, P. Carpentier, B. Fernandez, J. Armengaud, P. Forterre and D. Housset

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The structure of Trichoderma reesei hydrophobin HFBII

J. Hakanpaa, M. Linder and J. Rouvinen

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The structure of 2 EF-hand calcium binding allergen Che a 3

W. Keller, P. Verdino, R. Barderas, R. Rodriguez, K. Westritschnig and R. Valenta

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Roles of the base-stacked XYYX in forming multiple associations of the base-intercalated duplexes

J. Kondo, W. Adachi, S. Umeda, K. Fujita, T. Sunami and A. Takénaka

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Towards time-resolved studies with phycoerythrocyanin (PEC) crystals from Mastigocladus laminosus

A. Krasselt, M. Schmidt and W. Reuter

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Low-resolution model of histidine kinase protein ΔRv0902c from Mycobacterium tuberculosis

E. Nowak, D. I. Svergun and P. A. Tucker

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Co-axial association of eye lens aquaporin AQP0

D. Palanivelu, P. Agre, D. Kozono, A. Lustig, K. Suda and T. Schirmer

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Modelling crystal contacts by site-directed mutagenesis

K. Schirwitz, A. Schmidt and V. Lamzin

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Crystallization of photosystem II core complex from Pisum sativum

I. Kuta Smatanova, F. Vacha, J. A. Gavira and J. M. Garcia-Ruiz

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Characterization of archaeal Sm proteins from Sulfolobus solfataricus: structural and functional analysis

D. Suck and T. Kilic

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Crystal structure of the Zn/Co-containing adenylate kinase from D. gigas

J. Trincao, S. Bursakov, J. J. G. Moura, I. Moura and M. J. Romao

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The X-ray diffraction structure of a glycosyl hydrolase family 32 protein: 1-fructan exohydrolase IIa of Cichorium intybus

M. Verhaest, W. Van den Ende, C. De Ranter, A. Van Laere and A. Rabijns

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Structural organization in siliceous spicules from marine sponges

G. Croce, D. Viterbo, M. Milanesio and H. Amenitsch

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Structural studies of WD repeat proteins

D. K. Wilson, D. Cerna, A. Y. Madrona and W. Voegtli

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Structure and function of the fatty acid binding protein (Sm14) from Schistosoma mansoni, a vaccine candidate

F. Angelucci, A. Bellelli, K. A. Johnson, P. Baiocco, A. E. Miele, L. Gourlay, C. Valle, P. Liberti, D. Cioli, D. Tsernoglou and M. Brunori

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Structural genomics of Schistosomes: stathmin-like protein and cyclophilin

P. Baiocco, A. Miele, F. Angelucci, L. Gourlay, A. Basso, C. Valle, P. Liberti, D. Cioli, A. Bellelli and M. Brunori

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The LytM structure: Implications for lysostaphin and for the definition of a new group of metallopeptidases

S. G. Odintsov, I. Sabala, M. Marcyjaniak and M. Bochtler

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Towards the crystal structure of the isoquinoline oxidoreductase from Brevundimonas diminuta

D. R. Boer, A. Müller, D. J. Lowe, S. Fetzner and M. J. Romao

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DNA-targeted drugs – untwisting the tangled web of interactions

S. C. M. Teixeira, J. H. Thorpe, B. C. Gale, Y. Gan, A. M. Brogden and C. J. Cardin

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Crystal structure of human transthyretin in complex with iodo-diflunisal, a potent amyloid inhibitor

L. Gales, S. Macedo-Ribeiro, G. Arsequell, G. Valencia, M. J. Saraiva and A. M. Damas

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Crystal structure of the quorum sensing protein TraM and its interaction with the transcriptional regulator TraR

A. Vannini, C. Volpari and S. Di Marco

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Crystallographic studies on the reaction cycle of isopenicillin N synthase

W. Ge, R. Adlington, P. Rutledge and J. Baldwin

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How to pick the best low-hanging fruit in medically important target genomes

J. R. Helliwell, M. Cianci, J. Raftery and I. Rosmarin

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Binding of KAR-2 to a new binding domain of calmodulin and beyond: structure and function

I. Horváth, V. Harmat, V. Pálfi, A. Perczel, L. Nyitray, G. Náray-Szabó and J. Ovádi

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Structural and biochemical studies of human PCNA complexes provide the basis for association with CDK/cyclin and a rationale for inhibitor design

G. Kontopidis, S.-Y. Wu, D. Zheleva, P. Taylor, C. McInnes, D. Lane, P. Fischer and M. Walkinshaw

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Crystal structures of human cytochrome P450 2C9 and 3A4 with bound ligands

D. Matak-Vinkovic, P. A. Williams, J. Cosme, A. Ward, P. Day, I. J. Tickle and H. Jhoti

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Crystal structure of Y10F mutant of Sh28GST: insight into GSH activation mechanism and isomerisation of prostaglandin H2 to prostaglandin D2

A. E. Miele, F. Angelucci, P. Baiocco, L. Gourlay, F. Trottein, A. Bellelli and M. Brunori

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Identifying antagonists towards a G-protein coupled receptor using the structure of a hormone complexed to a neutralizing monoclonal antibody

G. Polekhina, W. J. McKinstry, H. Diefenbach-Jagger, P. W. M. Ho, C. J. Morton, K. Sato, E. Onuma, M. T. Gillespie, T. J. Martin and M. W. Parker

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The mode of binding of isoniazid, an anti-tubercular drug, to arylamine n-acetyltransferase from Mycobacterium smegmatis

J. Sandy, S. Holton, M. E. M. Noble and E. Sim

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Structural systematics for the antimycobacterial carboxamidrazones

C. H. Schwalbe, K. A. McMillan and D. L. Rathbone

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Crystal structure analysis and ITC measurements to correlate structural and thermodynamic properties in a congeneric series of trypsin and thrombin inhibitors

J. Simunec, A. Heine and G. Klebe

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Structural studies on collagen-binding integrin I domains

L. Viitanen, A.-M. Brandt, H. Kidron, Y. Nymalm-Rejström, T. Airenne and T. Salminen

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X-ray crystallographic analysis of nicotinic acid mononucleotide adenylyltransferase from Pseudomonas aeruginosa

H.-J. Yoon, H.-L. Kim and S. W. Suh

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Crystal structure of an intact group I self-splicing intron in complex with both introns

P. L. Adams, M. R. Stahley, A. B. Kosek, J. Wang and S. A. Strobel

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Crystal structure of photosystem II at 3.2 Å provides new details of protein–cofactor interactions

J. Biesiadka, B. Loll, J. Kern, K.-D. Irrgang, A. Zouni and W. Saenger

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Yeast copper thionein: solving a small but long-standing puzzle

V. Calderone, B. Dolderer, H.-J. Hartmann, H. Echner, C. Luchinat, C. Del Bianco, S. Mangani and U. Weser

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Human phosphate binding protein

C. Contreras-Martel, R. Morales, M. Nicodeme, F. Renaud, M.-L. Chesne, P. Carpentier, J.-C. Fontecilla-Camps, D. Rochu, P. Masson and E. Chabriere

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Crystal structure of the pyoverdin outer membrane receptor FpvA from Pseudomonas aeruginosa

D. Cobessi, H. Célia, N. Folschweiler, I. Schalk, M. Abdallah and F. Pattus

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Crystal structure of mouse CD1d with a phospholipid self ligand: insights in the molecular basis of regulatory NKT cell activation

M. Degano, B. Giabbai, S. Sidobre, Y. Sanchez-Ruiz, A. Bachi and M. Kronenberg

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Crystal structures of conserved hypothetical protein YLBA from three different bacteria

A. A. Fedorov, E. V. Fedorov and S. C. Almo

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PEG200 improved crystallisation of a mycobacterial adenylyl cyclase regulatory domain

F. Findeisen, I. Sinning, J. Schultz, J. Linder and I. Tews

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The high-resolution crystal structure of eukaryotic assimilatory nitrate reductase Mo domain

K. Fischer, G. Barbier, H.-J. Hecht, R. R. Mendel, W. H. Campbell and G. Schwarz

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Structural and functional characterization of bacterial YeiK nucleoside hydrolase from E. coli: catalytic mechanism and possible role in cancer gene therapy

B. Giabbai, M. S. Boles and M. Degano

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Structural studies of the talin VBS3 with vinculin head

A. R. Gingras, E. Papagrigoriou, I. Barsukov, D. R. Critchley and J. Emsley

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Mitochondrial KAS

A. Henriksen and P. von Wettstein-Knowles

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Structure of photosystem II and architecture of the oxygen evolving centre

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Light-driven conformational changes in a bacterial photosynthetic reaction centre

G. P. Katona, U. Andréasson, P. Gourdon, M. E. Landau, A. Snijder, Ö. Hansson, L.-E. Andréasson and R. Neutze

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Structural study of a tumor-associated human DEAD-box RNA helicase, rck/p54

T. Matsui, K. Hogetsu, Y. Akao, T. Sato, T. Kumasaka and N. Tanaka

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Crystal and solution structure of the putative antiterminator protein Rv1626 from Mycobacterium tuberculosis

J. P. Morth, V. Feng, L. J. Perry, D. I. Svergun and P. A. Tucker

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Structure of YbeK pyrimidine hydrolase from E. coli: understanding a possible new helper in cancer gene therapy

L. Muzzolini, W. Versees, I. Steyaert and M. Degano

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Structure of the Bacillus brevis acetolactate decarboxylase: a bifunctional enzyme with a novel fold

S. Najmudin, D. H. G. Crout and V. Fülöp

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Crystal structure of a γ-butyrolactone autoregulator receptor protein in Streptomyces coelicolor A3(2)

R. Natsume, S. Horinouchi and T. Senda

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Crystallisation and preliminary X-ray analysis of glycolipid transfer protein

Y. Nymalm, G. West, H. Kidron, T. Airenne, P. Mattjus and T. Salminen

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Towards the structure of S-layer protein SbsC

T. Pavkov, E. M. Egelseer, M. Sára and W. Keller

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X-ray structures of glutathione S-transferases from Sporozoa and Helminth organism will form the basis for a structure-based drug design

M. Perbandt, C. Burmeister, J. Höppner, R. D. Walter, C. Betzel and E. Liebau

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Neutron diffraction structure of fully deuterated aldose reductase: a necessary complement to X-ray ultra-high-resolution structures

A. Podjarny, A. Mitschler, I. Hazemann, T. Petrova, F. Ruiz, M. Blakeley, M. T. Dauvergne, F. Meilleur, M. Van Zandt, S. Ginell, A. Joachimiak and D. Myles

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Crystal structure of BclA, a protein of the exosporium of the spore of Bacillus anthracis

S. Réty, S. Salamitou and A. Lewit-Bentley

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Structural basis for the mechanism of Ca²⁺ activation of the di-heme cytochrome c peroxidase from Pseudomonas nautica 617

M. J. Romao, J. M. Dias, J. Trincao, T. Alves, C. Timóteo, C. Bonifácio, A. Pereira, D. Bourgeois and I. Moura

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Structure determination of MntC, the solute-binding component of a high-affinity manganese ABC transport system in the Synechocystis sp. PCC 6803

V. Rukhman, M. Bhattacharyya-Pakrasi, H. B. Pakrasi and N. Adir

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Twist and curvature formation of the hook: a two-domain movement

F. A. Samatey, H. Matsunami, K. Imada, S. Nagashima, T. R. Shaikh, D. Thomas, D. J. DeRosier and K. Namba

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Structure of a sixteen-heme cytochrome by X-ray crystallography

T. Santos Silva, J. M. Dias, G. Bourenkov, H. Bartunik, I. Moura and M. J. Romao

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Structural genomics of DNA damage response in Escherichia coli

A. Teplyakov, G. Obmolova, P. Khil, J. E. Ladner, R. D. Camerini-Otero and G. L. Gilliland

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Structure–function studies on an S-adenosyl-L-methionine dependent uroporphyrinogen-III C-methyltransferase (SUMT), a key regulatory enzyme of tetrapyrrole biosynthesis

J. Vévodová, R. M. Graham, E. Raux, H. L. Schubert, D. I. Roper, A. A. Brindley, A. I. Scott, C. A. Roessner, N. P. J. Stamford, M. E. Stroupe, E. D. Getzoff, M. J. Warren and K. S. Wilson

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Crystallization of the novel flavodoxin-like protein, WrbA – on the way to three-dimensional structure

J. Wolfova, I. Kuta Smatanova, R. Grandori, N. Chatterjee and J. Carey

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Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray induced photo-reduction

V. Adam, A. Royant, V. Niviere, F. P. Molina Heredia and D. Bourgeois

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Structural studies on metalloregulatory protein MerR

A.-M. Brandt, H. Kidron, M. Karp and T. Salminen

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The role of glutamate 90 in drug binding by QacR, a multidrug-resistance regulator in Staphylococcus aureus

B. E. Brooks, K. M. Hardie, R. A. Skurray and R. G. Brennan

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Crystal structure of the Type III secretion chaperone SycT from Yersinia enterocolitica

C. Buettner, H. Niemann and D. Heinz

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Substrate and dioxygen binding to an endospore coat laccase from Bacillus subtilis

F. J. Enguita, D. Marçal, L. O. Martins, R. Grenha, I. Bento, G. Gato, P. F. Lindley and M. A. Carrondo

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Structural analysis of acetylcholine-binding protein from the snail Bulinus truncatus

P. Celie, R. Klaassen, S. van Rossum-Fikkert, R. van Elk, G. Smit and T. K. Sixma

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Structure of the response regulator PleD with a novel di-guanylate cyclase domain

C. Chan, N. Amiot, U. Jenal and T. Schirmer

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A six- or sevenfold coordinated divalent cation in the active site of human PSP makes the difference

C. De Ranter, Y. Peeraer, A. Rabijnsa, J.-F. Collet and E. Van Schaftingen

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Structural studies of FXa-trypsin mutants complexed by dianhydrosugar-based benzamidine inhibitors

A. Di Fenza, A. Heine, M. Vogler, M. T. Stubbs, D. Rauh, A. Tziridis, U. Koert and G. Klebe

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Structure of the integrin a2b1 binding collagen peptide

J. Emsley, G. Knight and R. Farndale

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Structure and signaling in the epidermal growth factor receptor family

T. P. J. Garrett, M.-Z. Lou, N. M. McKern, T. E. Adams, G. O. Lovrecz, E. C. Nice, A. W. Burgess and C. W. Ward

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Ion channels in crystals of gramicidin D complex with RbCl. Atomic resolution low-temperature synchrotron X-ray data

M. L. Glówka, A. Olczak, J. Bojarska, M. Szczesio, W. L. Duax, B. M. Burkhart, W. A. Pangborn, D. A. Langs, N. Li and Z. Wawrzak

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Crystal structures of CTP synthase reveal ATP, UTP, and glutamine binding sites

M. Goto, R. Omi, I. Miyahara and K. Hirotsu

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Structures of the zymogen and active forms of the catalytic fragment of MASP-2

V. Harmat, P. Gál, T. Bián, G. Ambrus, G. Náray-Szabó and P. Závodszky

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Carbohydrate recognition by α-amylase isozymes: their crystal structures reveal new binding sites and remarkable functional differences

R. Haser, S. Tranier, X. Robert, B. Svensson and N. Aghajari

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Three-dimensional domain-swapped dimers of human cystatin C and their interactions – implications for amyloidogenesis

M. Jaskolski and R. Janowski

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On the construction of a model signaling system with structural information: structural studies of Bacillus subtilis stress response regulators

T. Kaneko, H. Koyama, N. Tanaka and T. Kumasaka

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Structural studies on human vascular adhesion protein-1

H. Kidron, Y. Nymalm, A. Söderholm, L. Viitanen, K. Kaukonen, M. Pihlavisto, T. T. Airenne, M. S. Johnson and T. A. Salminen

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Indirubin and indigo analogues inhibit glycogen phosphorylase b by binding at the inhibitor or/and allosteric site

M. N. Kosmopoulou, D. D. Leonidas, E. D. Chrysina, G. Eisenbrand, C. E. Sakarellos and N. G. Oikonomakos

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Crystal structure of two isolectins from the fungus Coprinus cinereus: a model for studying evolutionary pathways

M. F. López-Lucendo, H.-J. Gabius and A. Romero

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Cubic lipid phase crystallization of membrane proteins

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Binary complex of calf spleen purine nucleoside phosphorylase with a potent multisubstrate analogue inhibitor

M. Luic, G. Koellner, T. Yokomatsu, S. Shibuya and A. Bzowska

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Crystal structure of plant threonine synthase complexed with S-adenosylmethionine reveals allosteric activation mechanism

C. Mas, V. Biou and R. Dumas

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Structural diversity of plant glutathione S-transferases

A. G. McEwen, D. J. Cole and A. J. Lapthorn

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Distorted sugar ring in the active site of soybean β-amylase

B. Mikami, Y.-N. Kang, A. Hirata and S. Utsumi

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X-ray structures of aldose reductase-inhibitor complexes at 0.9 Å resolution from LN2-cryocooled crystals measured at 10 K

A. Mitschler, S. Ginell, T. Petrova, I. Hazemann, A. Cousido, F. Ruiza, M. Van Zandt, A. Joachimiak and A. Podjarny

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Structure of the PB1 domain of NBR1 and complex formation with the PB1 domain of p62

S. Müller, I. Kursula and M. Wilmanns

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Crystal structure of histidinol phosphate phosphatase: coordination of three metal ions

R. Omi, M. Goto, I. Miyahara and K. Hirotsu

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Structure–function studies on prolyl oligopeptidase

D. Rea, Z. Szeltner, L. Polgár and V. Fülöp

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The zinc finger motif of E. coli RecQ helicase is required for DNA binding and whole protein integrity

J. L. Liu, P. Rigolet and X. G. Xi

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Crystal structure of major cat allergen Fel d 1

T. Sandalova, L. Kaiser, H. Grönlund, H.-G. Ljunggren, M. van Hage-Hamsten, A. Achour and G. Schneider

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Crystal structure of glutamate-1-semialdehyde-aminomutase from Thermosynechococcus elongatus

J. Schulze, W.-D. Schubert, J. Moser, D. Jahn and D. Heinz

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Receptor recognition by the flexible peroxisomal targeting signal type 1 of sterol carrier protein 2

W. A. Stanley, F. V. Filipp, P. Kursula, D. I. Svergun, M. Sattler and M. Wilmanns

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Determination of the structure of serine-type protease acylaminoacyl peptidase (AAP)

H. Wright, Z. Szeltner, A. Kiss, L. Polgar and V. Fulop

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Polymorphism and photochromism of salicylideneaniline

F. Arod, M. Gardon, P. Pattison and G. Chapuis

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Topological information of the electron-density distribution in hydrogen-bonded systems

E. Espinosa, I. Alkorta, J. Elguero and E. Molins

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The nature of hypervalent bonding in compounds of pentacoordinated silicon as found from X-ray diffraction and quantum chemical calculations

A. A. Korlyukov, K. A. Lyssenko and M. Yu. Antipin

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Electronic structure of [Cu(dimethylimidodicarbon-imidate)₂] complex

J. Kozísek, I. Svoboda and H. Fuess

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Charge separation on pigments of photosystem II reaction centers

M. Kutý, J. Psencík and F. Vácha

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Direct observation of charge ordering in (EDO-TTF)₂PF₆

S. Aoyagi, K. Kato, A. Ota, H. Yamochi, G. Saito, H. Suematsu, M. Sakata and M. Takata

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Intra- and inter-molecular charge transfer in metal–insulator switching compound (EDO-TTF)₂PF₆

N. Claiser, B. Arnaud, G. Roger, L. Toupet, T. Roisnel, A. Ota, H. Yamochi, G. Saito and P. Rabiller

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Charge-density study of 'blue protein model compounds'

M. Fronc, J. Kozisek, H. Fuess and C. Paulmann

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Site-dependent atomic response on an external high electric field in GaPO₄: new insights into understanding the inverse piezoelectric effect

S. V. Gorfman, V. G. Tsirelson and U. Pietsch

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Fourier difference analysis of HoNi₂B₂C single crystals

T. Leisegang, D. C. Meyer, D. Souptel, G. Behr and P. Paufler

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Charge density of dimeric bis(N,N-diethyldithiocarbamato)zinc by combination of 100 K neutron with 20 K X-ray diffraction

M. Messerschmidt, P. Luger, E. R. T. Tiekink and W. Klooster

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Crystallographic aspect of the phase transitions in Na₂CO₃

A. Arakcheeva and G. Chapuis

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Crystal growth, structures and superconducting properties of cuprates in the Bi(Pb)–Sr–Ca–Cu–O system

R. Gladyshevskii, E. Giannini and R. Flükiger

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The dependence of the structure amplitude on the amplitudes of the terms of a finite harmonic expansion of the modulation function

T. Sliwinska, P. Gusin and J. Warczewski

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Average Patterson analysis of disordered structures

D. Orzechowski and J. Wolny

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Structure of the incommensurate phase of ammonium tetrafluoroberyllate and the mechanism of the phase transition

L. Palatinus and S. van Smaalen

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Mechanism of incommensurate modulation in 4, 4′-dichlorobiphenyl sulfone

Y. Pan, D. Brown, F. J. Zuniga and G. Chapuis

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Re-investigation of the incommensurate structure of HMT-resorcinol in superspace

R. M. Soraya and G. Chapuis

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Structural investigation of composite phases Ba_1+x[(Na_xMn_1−x)O₃] with x ≈ 2/7, 5/17 and 1/3

P. Roussel, E. Quarez, O. Perez and O. Mentre

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A new example of the unified structural description in superspace of perovskite-related compounds of type A_nB_nO_3n+2. The case n > 5 with A = Na and Ca,B = Nb

A. Schönleber, F. J. Zúniga, J. M. Perez-Mato, T. Breczewski and J. Darriet

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From harmonic modulations to quasicrystals

G. Urban and J. Wolny

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Topological order parameter in the magnetically modulated crystals

P. Gusin and J. Warczewski

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Modulated phases in the LiCdVO₄–LiCd₄(VO₄)₃ system. Relationships with the olivine-type structure

F. J. Zúniga, A. Ben Yahia, E. Gaudin, J. Darriet, A. Schönleber and J. M. Perez-Mato

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Statistical approach in cluster analysis of two-dimensional quasicrystals

A. Dabrowska and J. Wolny

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Diffraction experiments of decagonal Al–Co–Ni under high-pressure and low-temperature conditions

K. H. Hassdenteufel, G. Krauss, S. Katrych and W. Steurer

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X-ray diffraction study of decagonal Al–Co–Ni as a function of composition

S. Katrych and W. Steurer

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Simulation of disorder phenomena in decagonal quasicrystals

M. Kobas, T. Weber and W. Steurer

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Periodic diffraction patterns for selected quasicrystals

J. Wolny, P. Buczek and L. Sadun

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A new approach for solving quasicrystal structures

X. D. Zou, J. Christensen, H. Zhang, P Oleynikov and S. Hovmöller

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Comparison of intensities from glass photo plates and imaging plates

M. S. Nickolsky, P. N. Oleynikov and A. P. Zhukhlistov

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Two-dimensional pattern decomposition for quantitative analysis of texture patterns

P. N. Oleynikov, S. Hovmöller and X. D. Zou

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Orientational studies of Cr₂O₃ microcrystals growing in amorphous films by means of TEM bend contour technique

V. Yu. Kolosov, C. L. Schwamm and A. G. Bagmut

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Schlegelite, the first naturally occurring bismuth–molybdate–arsenate

H. Effenberger, W. Krause and H.-J. Bernhardt

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The crystal structure of a new mineral hillite Ca₂(Zn,Mg)[PO₄]₂.2H₂O

O. Yakuboich, W. Massa, R. Liferovich, P. Gavrilenko, A. Bogdanova and P. Tuisku

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Birefringence imaging of minerals using a tilting stage

A. M. Glazer and L. Pajdzik

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Lattice aspects of crystal twinning

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Crystal structure and chemical composition of As-rich holtite

S. S. Kazantsev, D. Yu. Pusharovsky, M. Pasero, S. Merlino, N. V. Zubkova, Yu. K. Kabalov and A. V. Voloshin

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Microstructure of chert as shown by TEM

I. Dódony, V. Kovács Kis and P. R. Buseck

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Structural behaviour of a Mg–hercynite crystal under oxidation

B. Lavina, F. Princivalle and A. Della Giusta

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Cation ordering in the new Fe-rich amphibole potassicarfvedsonite

Yu. S. Lebedeva, D. Yu. Pushcharovsky, I. V. Pekov, G. Ferraris, A. A. Novakova and A. Gula

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Models of the modular structures of two new heterophyllosilicates related to bornemanite and barytolamprophyllite

P. Németh, G. Ferraris, I. Dódony, G. Radnóczi and A. P. Khomyakov

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Twins versus cell-twins

M. Nespolo and G. Ferraris

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Crystal structures of wollastonite Ca(Ge_x,Si_1−x)O₃

F. Nishi, Y. Matsumoto and R. Miyawaki

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Crystal structure of congruent lithium tantalate (CLT)

M. Okui, S. Fukushima, K. Kitamura, N. Iyi and S. Takekawa

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Structural features of Ca₈Mg[SiO₄]₄Cl₂ – product of the people technical activity

R. K. Rastsvetaeva, A. V. Barinova and A. A. Kashaev

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The crystal chemistry and morphology of a new arsenate: Ca₂NaH(AsO₄)₂·4H₂O

L. Torre-Fernández, J. D. Rodríguez, M. Prieto, A. Jiménez and S. García-Granda

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Absorption and reflectance UV–VIS–IR spectroscopy application for lattice defects research in diamonds

M. A. Viktorov, A. S. Marfunin and Y. B. Shelementiev

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Crystal structures and topology of two copper arsenates: zdenekite and mahnertite

N. V. Zubkova, D. Yu. Pushcharovsky, S. J. Teat, E. J. Maclean and H. Sarp

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Ab initio study of the decomposition of CaSiO₃ perovskite

D. Y. Jung and A. R. Oganov

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Crystallography of microstructural transitions in copper-based shape memory alloys

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The Kossel and the X-ray rotation–tilt technique – further applications in materials science

J. Bauch, M. Böhling and H.-J. Ullrich

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Experimental study of iron–clay interactions

D. Guillaume, D. Charpentier, R. Mosser-Ruck and M. Cathelineau

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Synthetic routes and crystallographic and thermal study of the microporous titanosilicate ETS10

E. Cazzini, M. Catti and G. Ferraris

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Synchrotron radiation structural study of MCM-22 and CuMCM-22

G. Croce, D. Viterbo, M. Milanesio, A. Frache, L. Marchese and O. H. Pastore

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Hydrothermal synthesis and characterization of a novel zirconosilicate

S. Ferdov, B. Mihailova, V. Kostov-Kytin, Y. Kalvachev and O. Petrov

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Structure of zeolite MFI with tetrabutylammoniumfluoride as template

O. Kovalev and H. Gies

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Investigations of structure parameters of chemisorbed zeolitic catalysts (faujasite type)

S. Vratislav, M. Dlouha and V. Bosacek

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The crystal structure of isopropanol

S. A. Cirkel and R. Boese

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Crystal and molecular structure of tetranuclear copper(II)- and zinc(II)-containing complexes based on oxime-and-amide ligands

O. Kanderal, I. Fritsky, E. Prisyazhnaya and H. Kozlowski

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An EU-funded crystallography service at the UK synchrotron

E. J. MacLean, P. R. Raithby, J. E. Warren and A. J. Whittington

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High-throughput physical characterization of protein solutions using microfluidics

M. O. A. Sommer, J.-C. Navarro Poulsen and S. Larsen

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Hydrothermal synthesis of BaTiO₃ and BaTi_0.8Zr_0.2O₃ (pure and doped) fine powders

A. Thalal, A. Outzourhit, M. A. El Idrissi, M. L. Hafid and F. Bensamka

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Cyclodextrin inclusion complexes of the local anaesthetics butamben, procaine and disoprofol: PXRD, single crystal X-ray diffraction and thermal analysis

S. Vilakazi, M. R. Caira and S. A. Bourne

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Photosystem II reaction centres: isolation, reconstitution and crystallisation

A. Zupcanová, F. Vácha and I. Kutá Smatanová

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Intra-atomic spin distribution probed by X-rays

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Advances in X-ray optics: improving the performance of sealed-tube-based diffraction systems

A. Coetzee, B. Schierbeek and A. Storm

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DARTS – the commercial service at the UK synchrotron radiation source

E. J. MacLean, C. J. Pickles, A. J. Whittington and J. R. Helliwell

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Elastic and inelastic neutron scattering on hydrogenated austenitic stainless steels

M. Hoelzel, S. A. Danilkin, D. M. Toebbens, T. J. Udovic, T. Rameriz-Cuesta, V. Rajevac, H. Wipf and H. Fuess

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Origin of the ferroelectricity in YMnO₃

G. Nenert, H. Stokes and T. Palstra

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Al substitution in MgB₂ single crystals: influence on structural properties and phase separation

G. Schuck, N. D. Zhigadlo, S. M. Kazakov, J. Jun and J. Karpinski

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Polymorphism of N-(1-benzotriazolylcarbonyl)-glycine

M. Zegarac, M. Zovko, N. Kosutic-Hulita, B. Prugovecki, I. Butula and M. Dumic

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Searching the CSD for polymorphs

J. van de Streek

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Engineering and synthesis of silyl-substituted molecular crystals of three-fold symmetry

N. Báthori, L. Bihátsi, P. Bombicz and M. Czugler

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Synthesis of molecular ladders in the solid state

T. Friscic, X. Gao and L. MacGillivray

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Supramolecular synthons and crystal structure prediction of organic compounds

L. N. Kuleshova, D. W. M. Hofmann and M. Yu. Antipin

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Hydrophobic versus hydrophilic: ionic competition in remacemide salt structures

G. R. Lewis, G. Steele, A. J. Florence and N. Shankland

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Structural analysis of a newly identified class of plant protective microbial glycoside hydrolase inhibitors

S. Sansen, C. J. De Ranter, K. Gebruers, K. Brijs, C. M. Courtin, J. A. Delcour and A. Rabijns

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Isostructurality in xanthenol clathrates

A. Jacobs, L. R. Nassimbeni and B. Taljaard

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Structure and host–guest properties of nanoporous tetrakisbenzoato diaquacopper(II) framework structures with continuous channels where guest molecules can be reversibly incorporated and released

O. Kristiansson

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Enclathration of amine solvents by resorcinarene

G. Ramon, M. R. Caira and L. R. Nassimbeni

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Exo-functional cyclophane hosts. Crystal structures of two respective inclusion compounds

W. Seichter, I. Csöregh, R. Golbs and E. Weber

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Characterization of (E)- and (Z)-ajoene inclusion complexes with α-, β-, γ- and permethylated-β-cyclodextrin using PXRD, single-crystal X-ray diffraction and thermal analysis

V. J. Smith, M. R. Caira, R. Hunter and S. A. Bourne

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The hydrogen-bonding network in a new purine hybrid compound

L. Benguedouar and N. Benalicherif

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The effect of temperature on the crystal structure of pyridine

S. Parsons, S. Crawford, W. I. F. David and R. M. Ibberson

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Remarkable features in lattice parameter ratios of crystals

R. de Gelder and A Janner

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Hydrogen-induced structure transition in LaNi₃B

Y. Filinchuk and K. Yvon

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The perils of large 'small' molecules – successful refinement of metallosupramolecular grid-like assemblies

P. Horton, M. Hursthouse and C. Matthews

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Protein conformer selection by sequence-dependent packing contacts in crystals of 3-phosphoglycerate kinase

Z. Kovári and M. Vas

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Structural phase transitions in the crystals of 1-phenyl-2-methyl-4-nitro-5-bromoimidazole

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Novel type of Cu^II complex containing Schiff base

V. Langer, P. Mach, D. Gyepesová, M. Kohútová and A. Valent

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Using symmetrised structure components to improve the refinement of an occupancy modulated structure

A. D. Rae and A. Linden

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Structural aspects of the metal–insulator transition in BaVS₃

S. Fagot, P. Foury, J.-P. Pouget, S. Ravy, E. Elkaim, G. Popov, M. V. Lobanov, M. Greenblatt and M. Anne

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Towards an understanding of molecular crystals from powder X-ray diffraction techniques

E. Y. Cheung, A. J. Hanson, S. Habershon, F. Guo and K. D. M. Harris

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Crystal-structure determination of β′-stable triacylglycerides of the type C_nC_n+2C_n (n = even)

D. J. A. De Ridder, M. M. Pop, J. B. van Mechelen, K. Goubitz, D. Pruissen, R. Driessen, R. Peschar and H. Schenk

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Effects of Er substitution for Nd on structural and magnetic properties of Nd_1−xEr_xMn₂Ge₂ (0 ≤ x ≤ 1)

I. Dincer, A. Elmali and Y. Elerman

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In situ time-resolved study of fast chemical reactions using X-ray powder data

H. K. R. Dunn, G. B. M. Vaughan and A. Kvick

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Magnetic properties of Pr_1−xGd_xMn₂Ge₂

Y. Elerman, A. Elmali and I. Dincer

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Magnetic properties of NdMn_2−xCu_xGe₂ compounds

A. Elmali, Y. Elerman and I. Dincer

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Effect of Tb substitution on structural and magnetic properties of La_1−xTb_xMn₂Si₂ (0 ≤ x ≤ 0.5)

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Gaining information at low temperature with laboratory capillary X-ray powder data collection

P. Fernandes, A. Florence, N. Shankland, W. I. F. David and K. Shankland

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The set-up of the structure powder diffractometer (SPODI) at the FRM-II

H. Fuess, R. Gilles, M. Hoelzel, M. Schlapp, B. Krimmer and H. Boysen

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High-throughput crystallography - what to do with 1000 powder patterns

C. Gilmore, G. Barr and W. Dong

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Selective and direct localization of cations in zeolite by using anomalous powder diffraction

H. Palancher, J. L. Hodeau, J. F. Berar, Ch. Pichon, B. Rebours, J. Lynch and J. Rodriguez-Carvajal

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Portable simultaneous XRF/XRD device for an in-line phase monitoring of ferroelectrics production

N. S. Ibraimov, E. V. Likhoushina, M. V. Yudina, A. A. Bolotokov, Zh. A. Dolgaya and V. A. Golovin

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Crystal structure solution from powder data of selected organic compounds

W. Lasocha, A. Rafalska-Lasocha and K. Surówka

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X-ray diffraction study of gallstones

E. Nikitina, G. Kuz'micheva, S. Orlova and Yu. Efimova

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Characterisation of insulin microcrystals with X-ray powder diffraction

M. Norrman and G. Schluckebier

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New-discovered principles of substructure inhomogeneity in metal materials with developed crystallographic texture

Yu. Perlovich, M. Isaenkova and V. Fesenko

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The focusing mirror: a new optical setup for measuring samples in glass capillaries

S. Prugovecki and M. Fransen

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Crystal structure solution of the low- and high-temperature forms of potassium dawsonite: an intermediate compound in the alkaline hydrolysis of calcium aluminate cements

L. Fernández-Carrasco and J. Rius

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Corrosion monitoring of oil-field equipment using XRD phase analysis

I. E. Sajó, N. Al-Roba, R. Elalem and A. Marei

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Crystal structure of chocolate from powder diffraction data

R. Peschar, M. M. Pop, D. J. A. De Ridder, J. B. van Mechelen, R. A. J. Driessen and H. Schenk

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Distributed computing for crystallographic structure determination

K. Shankland, A. J. Markvardsen and W. David

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Collaborative computational project number 14 for single crystallography and powder diffraction (CCP14)

R. Stephenson, J. Cockcroft, R. Cernik, D. Watkin and L. M. D. Cranswick

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Thermal expansion of chromium-doped mullite

E. Tkalcec, B. Grzeta and H. Ivankovic

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Relationship between composition, structure, preparation and properties of langasite family phases

E. Tyunina, G. Kuz'micheva and E. Domoroschina

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High-resolution XRD and imaging polycrystalline microstructures by moving area detector with high-energy synchrotron radiation

L. Wcislak, H. J. Bunge, H. Klein, U. Garbe and J. R. Schneider

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Routine crystal structure determination from laboratory X-ray powder diffraction data

X. Xu, A. Florence, N. Shankland, K. Shankland, W. I. F. David and A. F. Kennedy

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Quantitative electron diffraction structure analysis

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Influence of partial substitutions of bismuth for potassium and copper for lithium on structural and electric properties of Bi₂CuO₄ compound

A. Bekka, M. Sellami and N. Bettahar

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Structural study of thermal stability of nanocrystalline iron and copper prepared by high-pressure torsion deformation

V. Cherkaska, Z. Matej, R. Kuzel, J. Pesicka, J. Cízek, I. Procházka and R. K. Islamgaliev

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Thermal behaviour of nanocrystalline SnO₂ doped with antimony

B. Grzeta, E. Tkalcec, M. Takeda and M. Takahashi

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Microstructure of severely deformed Mg(Al) alloys from X-ray diffraction peak profile analysis

J. Gubicza and N. H. Nam

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Equi-channel angular pressing of zirconium: features of structure and texture development

Yu. Perlovich, M. Isaenkova, V. Fesenko, M. Grekhov, S. H. Yu and S. K. Hwang

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The structure and photoluminescence properties of Al:ZnO/porous silicon

H. Park, K. Prabakar, J.-H. Oh, D.-W. Park, W.-S. Ahn and C. Lee

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The analysis of the diffuse background on C₆₀ fullerite X-ray pattern

L. Lugovskaya, L. Aleshina, A. Fofanov and R. Osaulenko

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Real structure analysis of nanocrystalline and submicrocrystalline materials using X-ray diffraction

Z. Matej, V. Cherkaska and R. Kuzel

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Electrocrystallization of Pt on Au substrates. XRD study

I. Yu. Molina, L. M. Plyasova and E. R. Savinova

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The formation of nanocrystalline structure in amorphous Fe–Si–B alloy by severe plastic deformation

G. E. Abrosimova, A. S. Aronin, S. V. Dobatkin, I. I. Zver'kova, S. D. Kaloshkin, D. V. Matveev, O. G. Rybchenko and E. V. Tatyanin

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Nano-dimensional twins as the manifestation of the nano-structuredness of Ba_1−xLa_xF_2+x and Ca_1−xLa_xF_2+x crystals

B. Sobolev, P. Herrero, S. Maksimov and A. Avilov

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Vacancy distribution in maghemite

E. Sváb, Gy. Mészáros, Z. Somogyvári, K. Krezhov, I. Sajó, F. Bourée, I. Dézsi, Cs. Fetzer and A. Gombkötő

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XRD analysis of tungsten thin films

I. Djerdj, And. M. Tonejc, Ant. Tonejc and N. Radic

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A structure-matching algorithm for problems involving Z′ > 1 structures

R. I. Cooper and D. Watkin

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Treatment of non-merohedral twins

R. Herbst-Irmer

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High-performance computing and Grid applications in high-throughput protein crystallography

R. M. Keegan, D. Meredith, G. Winter and M. D. Winn

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A computer program for transition paths of phase transitions with no group–subgroup relation between the phases

C. Capillas, J. M. Perez-Mato and M. I. Aroyo

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Design of a graphical user interface for the control of a new X-ray parallel-beam powder diffractometer via Internet

Z. Izaola and G. Madariaga

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Searching for substructures in polyhedral topologies of inorganic crystal structures

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Variable-temperature experiments performed using automated in-house software

M. Light, S. Coles and M. Hursthouse

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Developments in data harvesting within CCP4

M. D. Winn, P. Patel and E. Krissinel

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FITYK – peak-fitting software with support for powder patterns analysis

M. Wojdyr, S. Gierlotka and B. Palosz

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Establishing wafer surface defects using polycapillary optics

E. V. Likhoushina, M. A. Kumakhov, N. S. Ibraimov, S. V. Nikitina, A. A. Bolotokov, A. D. Zvonkov, A. V. Lyutsau and M. V. Yudina

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New possible applications of Kumakhov polycapillary optics in X-ray diffraction microscopy (X-ray topography)

A. V. Lyutsau, V. G. Lyutsau, M. A. Kumakhov, N. S. Ibraimov, S. V. Nikitina, E. V. Likoushina, A. D. Zvonkov and A. V. Kotyolkin

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Spatial micrometer-resolution three-dimensional local lattice misorientation determination of GaAs wafers by synchrotron radiation rocking-curve imaging

P. Mikulík, P. Pernot, L. Helfen, D. Lübbert, D. Korytár and T. Baumbach

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XRD complex for controlling orientation and lattice elastic deformation in 12-inch wafers

A. D. Zvonkov, M. A. Kumakhov, N. S. Ibraimov, A. V. Lyutsau, S. V. Nikitina, A. V. Kotyolkin, A. E. Bulkin, Yu. S. Ivanovsky, E. V. Likhoushina, A. A. Bolotokov and M. V. Yudina

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The fcc–bcc Bain path in binary alloys under high pressure: valence electrons as a driving force

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Monoclinic phases of Ce and Pr: crystal structure and thermodynamical stability

V. Dmitriev, A. Kuznetsov, O. Bandilet, P. Bouvier, L. Dubrovinsky, D. Machon and H.-P. Weber

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Effect of high pressure on the crystalline glycine: a new high-pressure polymorph formation

S. N. Ivashevskaya, E. V. Boldyreva, H. Sowa, H. Ahsbahs and H.-P. Weber

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In situ diffraction study of C₆₀ polymerization

L. Marques, M. Mezouar and J.-L. Hodeau

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High-pressure crystallographic study of L-cysteine, the route to a new polymorph

S. Moggach, S. Parsons and D. R. Allan

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High-temperature modification of dicopper divanadate

R. G. Zakharov, S. A. Petrova, T. I. Krasnenko and M. V. Rotermel

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Structural and vibrational properties of SiC under very high pressure

E. V. Yakovenko, J. C. Chervin, M. Gauthier, J. P. Itié, A. Polian and M. Mezouar

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Temperature dependence of microstructure of quenched and aged Al–Zn alloys

S. Popovic and Z. Skoko

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Discrete stochastic structure evolution in Pd–Mo and Pd–Ta alloys after hydrogenation

A. A. Anishchenko, V. M. Avdyukhina, A. A. Katsnelson and G. P. Revkevich

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Synthesis, structure and oxygen stoichiometry of a new family NdSrNi_1−xCu_xO_4−δ 0 ≤ x ≤ 1

H. Chaker, R. Ben Hassen, T. Roisnel, M. Potel and T Bataille

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Neutron diffraction study and RMC modelling of borosilicate matrix glasses

M. Fábián, E. Sváb, Gy. Mészáros, L. Kőszegi and E. Veress

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X-ray study of modulated BiMeVOXes (Me = Cu, Ni, Mg, Zn) single crystals

A. Gagor, A. Pietraszko and F. Krok

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Influence of temperature on disorder of a coordinated dimethylsulfoxide molecule

I. Halasz and E. Mestrovic

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α-Li₃InF₆, a ternary fluoride lithium with a new structure type

M. Hamadene, F. Balegroune, A. Guehria, J. Grannec and J. Ravez

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On the microscopic structure of some aqueous electrolyte solutions

I. Harsányi and L. Pusztai

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Structural polymorphism in calcium aluminate (CaAl₂O₄:Eu²⁺) persistent luminescence materials

J. Hölsä, M. Lastusaari, H. Mutka, J. Niittykoski, C. Ritter and M. Tukia

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Dynamics of entropy production of disordered materials

M. Ochiai, R. Ozao and G. Casati

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Crystal structure of incommensurate and commensurate modulated phases of ferroelectric [4-NH₂C₅H₄NH][SbCl₄]

A. Pietraszko, R. Czopnik and R. Jakubas

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Alkali ion disorder in (Na,Li)₂FeTi(PO₄)₃ and Na₂FeZr(PO₄)₃ NASICON phases by neutron diffraction

M. Sommariva, M. Catti and A. Comotti

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Ferroelectric behavior in perovskite ceramics of composition Ba_1−xY_2x/3TiO₃

K. Taibi, C. Abdellaoui, A. Guehria-Laidoudi, A. Simon and J. Ravez

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Orientational ordering in liquids of diatomic molecules

L. Temleitner and L. Pusztai

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Disorder in chloronitrobenzene derivatives

L. H. Thomas, J. M. Cole and C. C. Wilson

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Diffuse neutron scattering from flexible molecules

T. R. Welberry, D. J. Goossens, A. P. Heerdegen, W. I. F. David, M. J. Gutmann and M. J. Bull

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Atomic displacement parameters of the α-polymorph of p-dichlorobenzene measured between 15 and 300 K

T. Aree, M. Hostettler, D. Chernyshov and H.-B. Bürgi

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Comparison of oligosilyl dipotassium structures

J. Baumgartner and C. Marschner

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Steroidal structures from the synthesis of desogestrel

G. Bombieri, D. Colombo, N. Marchini and E. Modica

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X-ray diffraction study of novel luminescent iridium complexes

K. F. Bowes and J. M. Cole

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Crystal structure of the superionic phase of CsH₂PO₄ and CsD₂PO₄

W. Bronowska and A. Pietraszko

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Generic phase diagrams for spin-crossover solids showing ordering phenomena

D. Chernyshov, K. Törnroos, M. Hostettler and H.-B. Bürgi

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Anisotropy of structural compression of selected organic molecular crystals on cooling

T. N. Drebushchak, E. V. Boldyreva and E. N. Kolesnik

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Molecular conductors with mercury-containing anions: structure–property relationship

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Scheme of orthomolybdates, K_xCo_y(MoO₄)_z

J. Engel, K. G. Bramnik, E. Muessig and H. Ehrenberg

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Dimethyl 2,2′-(4,5-dicyano-o-phenylenedioxy)dibenzoate

N. Ocak, O. Büyükgüngör, N. Akdemir, E Agar, M. Özil and A. Erdönmez

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A new germanium zeotype with 14R channels

E. Gutiérrez-Puebla, M. E. Medina, N. Snejko and A. Monge

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Structural aspects of some Cu^II complexes containing Schiff base

D. Gyepesová, V. Langer, E. Scholtzová, M. Kohútová and A. Valent

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Molecular complex formation of various cationic surfactants with perfumes and the stability of the complexes

N. Iimura and Y. Ohashi

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Intramolecular hydrogen bonding and tautomerism in 1-[(2-hydroxyphenylamino)methylene]-2-(1H)-5-phenylazosalicylalenone

R. Kia, A. Esmaeilbeig and S. Harkema

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Rietveld structure refinement of [Pt(NH₃)₄][ReCl₆]

I. Korolkov, A. Tyutyunnik and S. Gromilov

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Variable-temperature powder diffraction studies of the n-alkylammonium iodides

G. J. Kruger, M. Rademeyer and D. G. Billing

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Synthesis and structural aspects of cyclosilanes

C. Marschner and J. Baumgartner

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A molecule-based magnet structure above and below the critical phase transition temperature

C. B. Pinheiro, P. Pattison, H. Stumpf and G. Chapuis

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o-Phthalic acid derivatives: a structural investigation of their flexibility

P. Rossi, P. Dapporto, A. Guerri, M. Altamura, F. Cuda, A. Guidi and C. Nativi

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5,6-Dicyano-2,3-dithiopyrazine (dcdmp) chemistry; Au^III(dcdmp)₂ complex, charge-transfer salts with TTF-type donors and (tctata)

I. C. Santos, D. Belo, E. B. Lopes, M. T. Duarte, R. T. Henriques and M. Almeida

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Hydrothermal synthesis and the crystal structure of boratokankrenit – (Na,Ca)₂[Na₆(AlSiO₄)₆](BO₃)·2H₂O

A. F. Shirinova, H. R. Samedov, C. G. Ragimov and M. J. Chiragov

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From μ₃-oxo-bridged trinuclear clusters to the tetranuclear 4f–3d carboxylate system containing [4fFe₃O₂]⁸⁺ core

S. Shova, C. Turta, Y. A. Simonov, M. Gdaniec, D. Prodius and V. Mereacre

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Pseudosymmetry in tetradecyltrimethylammonium bromide

M. Ramos Silva, A. Matos Beja and J. A. Paixao

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The first example of hetero-tetranuclear (VO)₂Gd₂ compound assembled via an amide–imine polydentate ligand. Synthesis and crystal structure of [VOLGd(hfac)₂CH₃OH]₂·CH₃OH·(CH₃)₂CO

J.-P. Costes, S. Shova and Y. Simonov

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Study on Pd–pyrazol bond

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Synthesis and structure of selenium-based compounds as therapeutic and chemopreventive agents: Se-(phenacyl)-2-selenobenzoic acid

M. Soriano-Garcia and F. Martinez-Ramos

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On the modes of decomposition of N-(alkoxy)-p-(chlorophenyl)thiazole-2(3H)-thiones on prolonged storage

I. Svoboda, H. Fuess, M. Schwarz, K. Spehar and J. Hartung

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Cobalt complexes of threo-epimers of Cinchona alkaloids: geometry and interactions

I. Tesarowicz and B. J. Oleksyn

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Structure–property relationships in crystal structures of molecules with noncentrosymmetric polymorphs

G. J. Tizzard and M. B. Hursthouse

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Monitoring photo-induced structural changes in crystals

I. Turowska-Tyrk and E. Trzop

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Multi-temperature studies of polymorphic structures of p-nitrobenzoic acid

G. Wojcik and E. Przybycien

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New polar crystal of the pyridinium betaine salt

L. Wojtas and K. Stadnicka

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Double complex salts [Co(NH₃)₅NO₂][M(NO₂)₄] (M = Pt or Pd)

K. Yusenko, I. Baidina and S. Korenev

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Synthesis, structure and thermal properties of volatile hafnium(IV) β-diketonates

K. V. Zherikova, I. A. Baydina, S. V. Sysoev, N. B. Morozova and I. K. Igumenov

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A study of the structure–anti-HIV activity relationship using a new topological index and the CSD

S. García-Granda, A. Menéndez-Velázquez and L. Torre-Fernández

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Structural chemistry of Cd^II–azido complexes

F. A. Mautner, C. Gspan, M. A. M. Abu-Youssef, A. M. A. Badr, A. K. Hafez and M. A. S. Goher

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Crystal structure and spectroscopic studies of bis[N-(2-iodo)-naphthaldiminato]copper(II)

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[Yb(H₂O)₈][Cd₃Cl₉(H₂O)]·6H₂O

S. Yahyaoui, H. Naili, R. Ben Hassen, B. Donadieu, J. C. Daran and A. Ben Salah

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PtSi formation on silicon substrate

Z. Bochnicek, J. Cechal, T. Sikola and J. Krcmár

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Crystallographic and spectroscopic studies of [(n-C₄H₉)₄N]₃ NbW₅O₁₉

M. Debbabi, H. Driss, F. Bannani and A. Driss

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Combined approaches to characterize the intermediates in alkyne cyclocarbonylations promoted by bioxazoline Pd^II complexes

A. Guerri, C. Carfagna, G. Gatti, L. Mosca and P. Paoli

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First observation of helical bundles in crystal structure of helical peptide scaffolds containing a,b-dehydrophenylalanine residue

M. Gupta, Rudresh, S. Ramakumar and V. S. Chauhan

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Influence of the electrical field on crystal growth in the system Li₃PO₄ – Li₄GeO₄ – Li₂MoO₄ – LiF

D. A. Ksenofontov, L. N. Demianets, A. K. Ivanov-Schits and V. V. Kireev

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Kinetics of the single-to-single crystal isomerisation reactions of (η⁵-C₅H₄Me)W(CO)₂(L)I, [L = P(OⁱPr)₃, PPh₃]

D. C. Levendis, R. S. Bogadi, M. Bala, B. B. Mamba and N. J. Coville

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The effect of the low magnetic field on the quality of tetragonal lysozyme crystals grown with paramagnetic salts

A. B. Moraleda Merlo, J. A. Gavira, F. Otálora and V. Stojanoff

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Structure characterization of bulk single crystals using X-ray back reflection methods

H. Zhang and P. Paufler

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Structure and optical investigation of the effect of laser radiation in stabilized poly(vinyl chloride)

S. A. Nouh, M. M. Radwan, A. S. Abdel-Naby, W. R. Agami and M. Morsy

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Crystal structure and physical properties of Ba_1−xSr_xPb_0.7Bi_0.3O₃ and BaPb_0.7−xM_xBi_0.3O₃ (M = Sn, Sb)

A. Winiarski, B. Psiuk and G. Chelkowska

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Solid-state structure of 1-(3′-methylphenylazo)-2-naphthylamine and its acetamide

I. Wolska, D. Maciejewska and V. Kowalska

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A three-dimensional network coordination adipato-bridged barium(II) polymer

F. Balegroune, A. Djeghri, A. Guehria-Laidoudi, P. Briard and T. Roisnel

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Coordination versus hydrogen bond and packing: bis(μ₂-chloro)-bis(chloro-triphenylphosphane-palladium) and its water-soluble analog

A. Bényei and Á. Kathó

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Crystallographic and IR-spectroscopic studies of [Cu(imidazole)₄(NO₂NCN)₂]

J. García Díaz, A. Gatial, I. Svoboda and J. Kozisek

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A new barium biglutarate : synthesis, X-ray structure and thermal behavior

K. Aliouane, A. Djeghri, A. Guehria-Laidoudi, S. Dahaoui and C. Lecomte

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Hexacyanometalate molecular chemistry: characterisation of polynuclear complexes by single-crystal X-ray diffraction

C. Guyard-Duhayon, V. Marvaud, C. Decroix, A. Scuiller, J. Vaissermann, J. Marrot and M. Verdaguer

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Synthesis and characterizations of new binuclear Cu^I, Cu^II and Co^II complexes with 3,5-dimethyl-1-thiocarboxamide pyrazole

Z. K. Jacimovic, I. Radosavljevic Evans, J. A. K. Howard, V. S. Jevtovic and V. M. Leovac

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Structural study of copper(II) carboxylates with some derivatives of pyridine

M. Koman and M. Melník

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Synthesis and crystal structure of ferrocene derivatives

V. Kudar, Gy. Túrós, V. Zsoldos-Mády, A. Csámpai, M. Hanusz, P. Sohár and K. Simon

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Facile oxidation of metal cations by complexation with an easy-to-prepare ligand

G. Labat, G. Gasser, A. Neels and H. Stoeckli-Evans

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Novel heterotrimetallic Cu^II/Co^III/Zn^II complex obtained by direct synthesis

V. G. Makhankova, A. P. Datsenko, D. S. Nesterov, V. N. Kokozay and D. Schollmeyer

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Coordination modes of pyridinecarboxylates in Cu^II complexes with ethylenediamine

D. Miklos, P. Segla, M. Koman, J. Jasková, T. Glowiak and M. Melník

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One-channelled nanoporous polymers with sorption and chiral recognition properties

A. Monge, N. Snejko, E. Gutiérrez-Puebla, M. Medina, C. Cascales, C. Ruiz-Valero, M. Iglesias and B. Gómez-Lor

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Synthesis and crystal structure of some dioxomolybdenum(VI) complexes with thiosemicarbazonato ligands

B. Prugovecki, D. Matkovic-Calogovic, V. Vrdoljak, M. Cindric and B. Kamenar

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Two-dimensional crystal structure of novel heterometallic Cu/Cd mixed-anion polymer [Cu(en)₂Cd(dca)₂(SCN)₂]_n prepared from metallic copper

O. V. Pryma, S. R. Petrusenko, V. N. Kokozay and B. W. Skelton

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Highly electrophilic metalladiphosphanil carbenes: calculated versus experimental structural parameters

J. F. Van der Maelen Uría, S. García-Granda and J. Ruiz

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Reactivity of [Cp₂Ti(CO)₂] and [Cp₂VCO] with B(C₆F₅)₃: formation and X-ray characterisation of the acylborane titanium complexes and zwitterionic ring-borylated vanadium(III) complexes

L. Vendier, C. Guyard-Duhayon, R. Choukroun, C. Lorber and B. Donnadieu

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Synthesis and crystal structure of [Co(L)(NO₂)₃]H₂O (L = piridoxylene Girar-T hydrazone)

L. Vojinovic, S. Novakovic, G. Bogdanovic, V. Leovac, V. Cesljevic and K. Mészáros Szécsényi

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Synthesis and crystal structure of 8-aminoquinolinium bis(citrato)borate tetrahydrate

I. Zviedre, S. Belyakov and J. Schwartz

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New chemical trends with VIVALDI

J. Cole and G. McIntyre

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Single-crystal neutron diffraction studies of transition metal σ complexes

T. F. Koetzle, A. J. Schultz, J. A. Cowan, M. E. Miller and X. Wang

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Stresses on Cu precipitates in FeCu(5%) alloy

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Lattice dynamics in hydrogenated austenitic stainless steels Fe-25Cr-20Ni and Fe-18Cr-10Ni

V. Rajevac, M. Hoelzel and H. Fuess

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Neutron diffraction study of rare earth substituted powdered YAl₃(BO₃)₄ crystals

E. Sváb, Gy. Mészáros, Z. Somogyvári, E. Beregi and F. Bourier

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X-ray and neutron single-crystal diffraction study of Rb₄LiH₃(XO₄)₄ (X = S, Se)

S. I. Troyanov, Ch. D. Ling and E. Kemnitz

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Bilbao Crystallographic Server: new database on layer groups

M. I. Aroyo, C. Capillas, P. Konstantinov, J. M. Perez-Mato and H. Wondratschek

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Crystal physics in Hungary

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Au⋯H—C interactions in gold(I) complexes with benzyl imidazolyl phosphine ligands

F. Bachechi, A. Burini, R. Galassi and B. R. Pietroni

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1:1 Complex of N-methylmorpholine betaine with salicylic acid

E. Bartoszak-Adamska and M. Jaskólski

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Rectangular rings in 2,5-dioxopiperazine-1,4-diacetic acid

A. Matos Beja, M. Ramos Silva, J. A. Paixao, A. J. F. N. Sobral, L. M. L. Cabral and A. M. d'A. Rocha Gonsalves

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Metal bisthiophenedithiolates as building blocks in molecular materials

D. Belo, M. J. Figueira, J. Mendonça, H. Alves, I. C. Santos, E. B. Lopes, L. C. Pereira, M. T. Duarte, V. Gama, R. T. Henriques, M. Almeida, C. Rovira and J. Veciana

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Hydrogen-bond pattern in guanidinium salts of sulfonated phosphanes

A. Bényei, H. Gulyás, J. Bakos and A. Kathó

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Crystal chemistry of organic–inorganic hybrids: R_nPbX_m

D. G. Billing and A. Lemmerer

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Molecular structure of zafirlukast derivatives

M. Botoshansky, G. Goldring, R. Khalfin, B. Pertsikov, M. Kaftory, G. Nisnevitch, V. Ponomarev, I. Zaltzman and A. Gutman

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The crystal structures of the benzoate, fumarate and maleate salts of 2-aminopyridine

O. Büyükgüngör and M Odabasoglu

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Molecular structure and crystal packing of CpMR isonitriles (M= Ru, Fe; R = phosphines and TMEDA). How to obtain new solids for NLO

M. F. M. da Piedade, A. R. Dias, M. T. Duarte, P. Florindo, M. H. Garcia, J. C. Rodrigues and M. P. Robalo

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Crystal packing studies on C₅(CH₂Ph)₅M (M = Mo,W) derivatives. Conformational behaviour of the C₅(CH₂Ph)₅ moiety

M. T. Duarte, A. M. Martins, R. Branquinho, J. Cui, J. Fernandes, S. S. Rodrigues and A. R. Dias

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Early transition metal calixarene and tripod ligand complexes for ethylene polymerisation

M. R. J. Elsegood, C. Redshaw, S. H. Dale, A. Arbaoui, M. Rowan, L. Warford, C. Pérez Casas and T. Yamato

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Polymorphism and phase transitions in maleic hydrazide

Andr. Katrusiak and Anna Katrusiak

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Peculiarities and regularities of EDT-based compounds

O. Kazheva, L. Kushch, G. Shilov, A. Chekhlov, G. Aleksandrov and O. Dyachenko

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'Metalloaromaticity' of metal chelate ring. π–π stacking interactions in solid-state supramolecular architecture of copper(II) complexes with aromatic ligands

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Conformation of the antibiotic azithromycin in solution and solid state. The role of the solvent

J. Montejo-Bernardo, S. García-Granda, M. Bayod, L. Llavona and I. Llorente

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Synthesis and characterization of two dehydroacetic acid derivatives and molybdenum(V) complexes: an NMR and crystallographic study

T. Kajfez Novak, M. Cindric, V. Vrdoljak, M. Curic, A. Brbot-Saranovic and B. Kamenar

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Organic–inorganic hybrids: (R-NH₃)_m(SnX₆)X_n

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Packing behaviour in pseudo vaska-type complexes

A. Roodt and A. Muller

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Hydrogen-bonding organization in crystal structures of (S,S)-N,N′-phthaloylbis(amino acid) derivatives

Z. Stefanic, M. Jokic, J. Makarevic, M. Zinic and B. Kojic-Prodic

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Structural changes in crystals during inter- and intramolecular photochemical reactions

E. Trzop and I. Turowska-Tyrk

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Systematic study into the salt formation of functionalised organic substrates

S. Ward and M. Hursthouse

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1-{4-[(2,3-Dihydroxybenzylidene)amino]phenyl}ethanone

S. Yüce, A. Özek, C. Albayrak, M. Odabasoglu and O. Büyükgüngör

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Advances

Recently published Advances articles are given below.

Interpretation of angular symmetries in electron nanodiffraction patterns from thin amorphous specimens. A. C. Y. Liu, G. R. Lumpkin, T. C. Petersen, J. Etheridge & L. Bourgeois (2015). Acta Cryst. A71, doi:10.1107/S2053273315011845.

Identification of inversion domains in KTiOPO₄ via resonant X-ray diffraction. F. Fabrizi, P. A. Thomas, G. Nisbet & S. P. Collins (2015). Acta Cryst. A71, 361-367.

Partial order among the 14 Bravais types of lattices: basics and applications. H. Grimmer (2015). Acta Cryst. A71, 143-149.

SHELXT - Integrated space-group and crystal-structure determination. G. M. Sheldrick (2015). Acta Cryst. A71, 3-8.

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