Acta Crystallographica Section A

Foundations of Crystallography

Volume 60, Supplement (August 2004)

Abstracts of the 22nd European Crystallography Meeting

Budapest, Hungary, 26-31 August 2004

• abstracts

abstracts

 

Electron density determination under not ambient conditions

U. Pietsch

 

Negative thermal expansion materials

J. S. O. Evans

 

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

S. van Smaalen and L. Palatinus

 

Microfocus diffraction with X-ray synchrotron radiation

C. Riekel

 

Statistical methods in protein crystallography

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

 

Self-reassembly in the organic solid state

J. Atwood, L. J. Barbour and Á. Jerga

 

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

 

Phasing with SHELX

G. M. Sheldrick

 

Quantitative electron diffraction structure analysis

A. Avilov

 

Novel structures in 'simple' metals

M. I. McMahon

 

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

J. Elguero

 

Robotics and e-science; their impact on crystallography

C. Nave

 

Neutron scattering at high pressure

S. Klotz

 

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

 

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

G. Klebe

 

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

 

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

 

Generation of phosphorylated proteins for structural studies

T. Johnson

 

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

J.-D. Pédelacq

 

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

 

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

A. Batchelor, T. Bai and A. Gutpa

 

Automation of macromolecular crystallography data collection at the ESRF

J. McCarthy

 

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

 

Detection of protein crystals frozen in loop-shape holders

V. S. Lamzin and S. B. Pothineni

 

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

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

 

A fully automated diffraction system for the small-molecule laboratory

M. Light, M. Hursthouse and Y. Li

 

Statistical phase improvement without a solvent boundary

K. D. Cowtan

 

Automatic protein models with flexible fragments

F. Pavelcik

 

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

J. É. Debreczeni and G. M. Sheldrick

 

CRANK - new methods for automated structure solution

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

 

MAIN in 2004: model building at 100 residues per minute

D. Turk

 

Protein function in the crystalline state

A. Mozzarelli, S. Bettati and S. Bruno

 

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

 

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

 

Catalytic cycle of Plasmodium falciparum lactate dehydrogenase

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

 

Protein kinetics: relaxations on atomic length scales

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

 

Adeno-associated virus replication initiator assembly

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

 

Crystal structure of a SUMOylated target

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

 

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

 

Conformational variation of the DNA Holliday junction

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

 

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

 

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

 

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

S. W. Cowan-Jacob

 

Click chemistry: an original approach for drug discovery

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

 

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

 

The temptation of inactivity

R. Pauptit

 

Crystal structure of cyanobacterial photosystem II

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

 

Crystal structure of oxido squalene cyclase

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

 

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

 

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

 

Crystal structure of catalase-peroxidase from Mycobacterium tuberculosis

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

 

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

A. Schmidt and V. S. Lamzin

 

Using thrombin to study protein-ligand interactions

D. Banner

 

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

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

 

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

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

 

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

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

 

Rational proteomics: substrate specific fingerprints in SCOR enzymes

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

 

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

 

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

C. Wilson

 

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

 

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

 

An electrochemically controlled molecular shuttle

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

 

Charge density studies of some iron nitrosyl complexes

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

 

Electron densities in prototypic antiferromagnets from gamma-ray diffraction

W. Jauch

 

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

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

 

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

 

Study of electronic interactions in yttrium and gadolinium-semiquinoato complexes

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

 

The legacy of P.M. de Wolff

A. Janner

 

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

L. Elcoro and J. M. Perez-Mato

 

Superspace approach applied to the Y series of hexagonal ferrites

I. Orlov, A. Arakcheeva and G. Chapuis

 

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

 

Modulations in complex structures - two case studies

S. Lidin, C. Pay-Gomez and M. Boström

 

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

E. Abe and S. J. Pennycook

 

Growth of metal films on quasicrystals

P. A. Thiel

 

Crystallographic defects in approximants of quasicrystals

V. Demange and J. M. Dubois

 

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

T. Janssen

 

Structural ordering of decagonal Al-Co-Ni

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

 

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

J. Jansen

 

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

U. Kolb and T. Gorelik

 

Three-dimensional reconstruction of quasicrystal approximant structures by electron crystallography

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

 

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

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

 

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

 

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

 

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

 

Quantitative electron diffraction in studies of electron distribution in crystals

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

 

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

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

 

Structural investigations of nanocrystalline TiO₂ samples

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

 

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

P. Liu

 

Biomineralization and stability of framboidal greigites

A. Preisinger

 

Crystal chemistry of the divalent cation in the alluaudite structure

F. Hatert and M. Rondeux

 

Anti-Loewenstein behaviour in the melilite and sodalite structure types

W. Depmeier and L. Peters

 

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

H. Boller

 

Phase diagrams of minerals from density-functional perturbation theory

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

 

Squeezing magnets: implications for crystallography and geophysics

G. Steinle-Neumann

 

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

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

 

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

 

High-pressure behavior of pyroxenes

T. Boffa Ballaran

 

High-pressure phase transition of Fe₂O₃

S. Ono

 

Neutron diffraction analyses of intact museum objects

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

 

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

T. Kogure

 

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

C. Kirk and G. Cressey

 

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

 

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

 

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

G. Ferraris

 

Mesoporous materials as nucleation-inducing substrates for protein crystallization

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

 

Structural study of dye-modified synthetic mordenites

P. Simoncic and T. Armbruster

 

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

 

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

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

 

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

T. Auerbach and A. Yonath

 

Nucleation in the presence of uncharacterised impurities

R. Sear

 

Overcoming crystallisation obstacles in the pharmaceutical industry

N. Borkakoti

 

Germanium zeotypes

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

 

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

 

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

P. G. Radaelli

 

Resonant X-ray diffraction on manganites

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

 

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

F. Duc and P. Millet

 

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

 

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

 

Precise absolute-structure determination in light-atom crystals

S. Parsons and H. Flack

 

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

 

Conformational chirality of sulfonylpyrimidine derivatives

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

 

A third blind test of crystal structure prediction

J. A. Chisholm

 

The 2004 blind test of crystal structure prediction

G. M. Day and S. Motherwell

 

Searching the CSD for polymorphs

J. van de Streek

 

A new geometrical approach to configurational stability of layered structure types

D. O. Charkin

 

Structure determination from powder diagrams by crystal structure prediction

C. Buchsbaum and M. U. Schmidt

 

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

P. Gilli, L. Pretto and G. Gilli

 

Rigid molecular hosts as building blocks for network structures

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

 

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

 

Are predicted structures high-pressure polymorphs?

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

 

Enclosing chemical space

L. J. Barbour

 

Selectivity by inclusion

L. R. Nassimbeni

 

Symmetry and asymmetry in the associations of molecular crystals

M. Czugler

 

Guest dependant solid-state fluorescence

J. L. Scott and K. Tanaka

 

Interaction in nanoporous supramolecular crystals

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

 

Study of the pseudopolymorphism in the host-guest systems

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

 

Unexpected solid-state fluorescence of an organic pigment

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

 

X-ray analysis of various reaction pathways through nitrenes

Y. Ohashi, T. Mitsumori and H. Uekusa

 

A re-examination of the bond valence model

F. Liebau and X. Wang

 

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

 

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

 

Chlorothalonil: unexpected and unpredictable polymorphic structures

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

 

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

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

 

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

A. R. Pyzalla

 

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

A. Leineweber and E. J. Mittemeijer

 

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

R. Shirley

 

An analytical approach to the indexing of multiphase powders

V. B. Zlokazov

 

Determination of composition and strain field of nanostructured semiconductor materials

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

 

Dipeptide nanotubes: towards a functionalized channel interior

C. H. Görbitz

 

Whole profile fitting to electron diffraction patterns from nanocrystalline powders

J. L. Lábár

 

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

 

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

 

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

M. Lutz and A. L. Spek

 

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

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

 

Recent advances in structure validation

A. J. Blake

 

Coordinate uncertainties in protein structure comparison

T. R. Schneider

 

Data validation 10 years on: the use of interactive ontologies

S. R. Hall and N. Spadaccini

 

Automatic structure determination. Is it just a dream?

D. J. Watkin and R. I. Cooper

 

ELVES and the acceleration of crystallography

J. Holton and T. Alber

 

Fully automated small molecule structure determination: a crystallographic dark laboratory

M. Hursthouse, M. Light and Y. Li

 

SIR2002, its heir SIR2004 and IL MILIONE

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

 

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

A. L. Spek

 

GUI design of the graphical tools in COOT

P. Emsley

 

Design and development of the Mercury visualiser

C. Macrae

 

Maintaining the history of an X-ray laboratory

P. S. White

 

CCP4 molecular graphics project

E. Potterton and S. McNicholas

 

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

R. I. Cooper

 

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

 

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

W. Gille

 

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

H. Kirmse, I. Hähnert and W. Neumann

 

High pressure diffraction studies of nanocrystalline materials

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

 

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

 

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

 

Novel chain structures in group VI elements

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

 

Crystallography at extreme conditions: state of the art

N. Dubrovinskaia and L. Dubrovinsky

 

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

Th. Proffen

 

Using evolutionary algorithms for the investigation of disordered materials

T. Weber

 

Characterising the structural disorder associated with superionic conduction in crystalline materials

D. A. Keen and S. Hull

 

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

S. Rios

 

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

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

 

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

 

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

 

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

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

 

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

 

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

K. Slepokura and T. Lis

 

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

A. D. Bond

 

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

S. Motherwell and L. Infantes

 

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

S. Robertson

 

Comparing structures with Z' = 2 using CRYSTALS

A. Collins and R. I. Cooper

 

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

 

Nanoscratching, a new technique for applied crystallography

G. Kaupp and M. R. Naimi-Jamal

 

Physical chemistry of lanthanide coordination polymers

S. A. Bourne and L. J. Moitsheki

 

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

J. Madarász, P. Bombicz and Gy. Pokol

 

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

T. Wagner and L. Oberer

 

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

J. M. Cole

 

In situ pressure crystallization: an alternative to crystallization by cooling

A. Katrusiak, A. Budzianowski and K. Dziubek

 

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

D. Avnir

 

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

S. Decurtins and S.-X. Liu

 

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

 

Towards the synthesis of supramolecular polygons and polyhedra containing the ruthenium-⁶-arene unit

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

 

Cluster-based catalysts for asymmetric synthesis

V. Moberg and E. Nordlander

 

Neutron diffraction studies on optically-active deuterated molecules

R. Bau

 

Neutron diffraction and magnetic structures

F. Bouree

 

Crystal and magnetic order in nanosized transition-metal oxides

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

 

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

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

 

Neutron protein structures at 12  K

M. Blakeley

 

Teaching crystallography in a changing world

H. Schenk

 

Teaching about chirality in crystals and molecules

H. D. Flack

 

Crystallography in kindergarten

B. Kahr

 

Teaching crystallography - an example of a course

I. Turowska-Tyrk

 

Teaching crystallography on the internet

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

 

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

 

Crystal engineering based on mirror image recognition

B. Calmuschi and U. Englert

 

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

A. Gubaidullin

 

Intermolecular interactions in Au^I and Au^III complexes

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

 

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

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

 

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

 

Automated sample screening and data collection using BRUNO

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

 

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

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

 

Winners and losers - ranking crystals from diffraction images

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

 

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

M. Meven and G. Heger

 

Strategy of data collection based on statistic modelling

A. Popov and G. Bourenkov

 

Application of a dual-source Weissenberg type diffractometer

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

 

On pentacovalent phosphorus intermediates of enzymatic phosphoryl transfer reactions

I. Berente and G. Náray-Szabó

 

New structures solved using ab initio direct methods

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

 

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

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

 

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

 

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

L. Leherte

 

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

F. Long and G. N. Mur