Acta Crystallographica Section A
Acta Crystallographica
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Volume 73| Part a2

ISSN: 2053-2733

December 2017 issue

Abstracts of the XXIV IUCr Congress

Hyderabad, India, 21-28 August 2017

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abstracts

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Crystallography, structural biology and drug design

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Soft and dynamic properties of PCPs and MOFs

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Imaging protein dynamics with an X-ray laser

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Contribution of crystallography to the preservation of art and cultural heritage

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X-ray absorption spectroscopy and chemical speciation: from archaeology to biology

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Making crystals with a purpose

D. Braga, F. Grepioni, L. Maini and S. D'Agostino

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Soft quasicrystals

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Structure and mechanism of respiratory complex I

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Structure and properties of materials by solid-state nuclear magnetic resonance

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Total scattering study of chaotic/statistical microstructure with traditional crystallographic tools

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Virulence factors and host defenses to viral infection

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Pharmaceutical solids in crystal engineering

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Magnetic degrees of freedom in emerging materials

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Taking snapshots of photosynthetic water oxidation with an X-ray laser

V. Yachandra, J. Kern, A. Zouni, J. Messinger, U. Bergmann, R. Alonso-Mori, P. Wernet, N. Sauter and J. Yano

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Stochastic polarity formation: molecular crystals, composite materials and natural tissues

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Charge density as a powerful tool to predict reactivity

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Two decades of proteasome research: from structure to application

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Molecular organisation: working with molecules on the nanoscale

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Indian geometric patterns, compared to Persian and Moroccan styles

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Small-angle X-ray scattering for biological macromolecules

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Topological approach for the design of new materials

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The science is in the data

J. R. Helliwell

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Targeting the Helicobacter pylori urea channel and urease

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Unexpected, unusual and unpredictable solid-state properties

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Progress in laser-driven high-pressure methodology and applications

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Ligand legends

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In situ views of classical versus non-classical pathways of nucleation

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Complexity of crystal structures and properties of thermoelectric materials

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Structural study of ssRNA sensing TLRs in innate immune system

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Magnetic and electric anisotropy in molecular crystals

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The nanostructure problem: challenges, progress, opportunities

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High-pressure science: the emerging role of X-ray absorption spectroscopies

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Applications of Curie symmetry principle in molecular ferroelectrics

R.-G. Xiong, D.-W. Fu and Yi Zhang

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Crystallographic rationale for the formation of twinned crystals

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Crystallographic tools towards understanding of macromolecular structure–function relationships

W. Minor, P. Porebski, I. Shabalin and H. Zheng

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The halogen bond in crystal chemistry and beyond

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Resolution advances in cryo-EM enable application to drug discovery

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In situ/operando neutron and X-ray studies of functional materials

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Metal oxides: crystallographic characterizations for high-temperature electrochemistry applications

A. Serquis, F. R. Napolitano, A. L. Soldati, A. F. Zuvich, L. C. Baque, M. D. Arce, L. V. Mogni, J. F. Basbús, H. Troiani and M. Saleta

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Solving complex structures by electron crystallography: from inorganics to proteins

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From electron crystallography to single-particle cryo-EM

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Experiments in electron microscopy: from metals to nerves

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Structural elucidation of supramolecular complexes in immunity

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Macromolecular structure determination using X-ray FELs

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Small-molecule ligand/drug representation and validation in the Protein Data Bank

G. Kurisu, S. K. Burley, J. L. Markley, H. Nakamura and S. Velankar

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Mogul: a tool to analyze protein-bound ligand structures

S. Sekharan, J. Cole, A. Sarjeant and C. Groom

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The impact of crystallisation conditions on structure-based drug design

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Polder maps: improving OMIT maps for ligand building and validation

D. C. Liebschner, N. Moriarty, P. Afonine, B. Poon, O. Sobolev and P. Adams

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Correcting the record – cofactor binding of human pyrroline-5-carboxylate reductase

K. L. Krause, E. M. Christensen, S. M. Patel, D. A. Korasick, A. C. Campbell, D. F. Becker and J. J. Tanner

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Structure-based drug designing against plasmepsins from Plasmodium falciparum

V. Mishra, I. Rathore, A. Arekar, H. Xiao, R. Yada, A. Wlodawer, A. Gustchina, K. Hidaka and P. Bhaumik

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Multicomponent metal–organic frameworks

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New materials from the packing and linking of supramolecular nanoballs

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Harnessing the knowledge of metal–organic frameworks

P. A. Wood, P. Moghadam, A. Li, S. Wiggin, A. Tao, A. Maloney, S. Ward and D. Fairen-Jimenez

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Some titanium phosphates as host materials: a crystallographic perspective

S. Garcia-Granda, J. García-Glez, C. Trobajo, Z. Amghouz, S. A. Khainakov, C. O. Ania, J. B. Parra, A. A. Babaryk, I. da Silva and G. R. Castro

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Strategies for the design of functional MOFs: addressing energy-intensive separations

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Effect of crystallographic features on tableting behaviour of pharmaceutical actives

A. Bansal and K. S. Khomane

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Correspondence between crystal structures and tabletability in nitrofurantoin co-crystals

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Aggregate elasticity and compaction performance: powder Brillouin light scattering

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Synergistic enhancement of tabletability and physicochemical properties through co-crystallization

S. Aitipamula and P. Kanaujia

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Synthonic molecular modelling of pentaerythritol and pentaerythritol tetranitrate slip systems

S. F. Ibrahim, V. Ramachandran and K. Roberts

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Impact of microstructure on compaction behaviour of aspirin–paracetamol eutectic system

S. S. Zode, H. Jain, K. S. Khomane and A. K. Bansal

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From low-dose in-line electron holography to atomic resolution tomography

F.-R. Chen, D. Van Dyck and C. Kisielowski

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Investigation of layered and porous nanomaterials by electron diffraction tomography

Y. Krysiak, H. Zhao, B. Barton, J. Senker, R. B. Neder and U. Kolb

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Determination of very beam-sensitive zeolite ITQ-57 by energy-filtered Timepix data

E. Mugnaioli, M. Gemmi, J. David, P. J. Bereciartua, J. L. Jorda, F. Rey, E. M. Diaz-Canales and M. J. Diaz-Cabañas

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Accurate determination of crystal orientation from rotation electron diffraction data

B. Wang, S. Hovmöller, X. Zou and W. Wan

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Electron crystallography of protein nano-crystals

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Solving an unknown phase in an HP/HT Sr–Cu–Ge–O sample

H. Klein, R. Philippe, S. Kodjikian, L. Ding, C. V. Colin, C. Darie and P. Bordet

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Anomalously large magnetoresistance in an antiferromagnet

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The automated XPDF beamline at Diamond Light Source

P. A. Chater, D. Keeble, M. Wharmby, T. Spain, J. Filik and H. Wilhelm

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Local structure of Bi₄TaO₈Cl nanophotocatalyst by NPDF analysis

N. G. Sundaram, S. S. M Bhat, M. Feygenson, D. . Swain and A. Misra

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Local structure of dielectric framework materials

A. Phillips, H. Duncan, M. Dove, D. Keen and M. Tucker

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Local structure study during hydrogenation by time-resolved X-ray total scattering

A. Machida, N. Maejima, T. Watanuki, H. Kim, K. Sakaki and Y. Nakamura

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Multilevel topological analysis in application to design of coordination networks

E. V. Alexandrov, A. P. Shevchenko, V. A. Blatov and D. M. Proserpio

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Theoretical and experimental screening methods for functional materials design

M. Dunstan, C. Lau, C. Kocer, W. Hu, J. Dennis, A. Morris, S. Scott and C. Grey

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Microscopic mechanisms of the pressure-induced amorphization of SiO₂

S. Scandolo, Y. Liang and C. Miranda

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Ab initio lattice dynamics for materials design and characterisation

J. M. Skelton, P. Raithby, A. Walsh and S. Parker

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Uranium phase diagram built using machine learning interatomic potential

I. Kruglov, A. Yanilkin, O. Sergeev and A. Oganov

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A cognitive computing environment for materials research

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Symmetry classification of modular structures with groupoid families

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From anion-centered tetrahedra to modular chemistry of Bi/La oxysalts

M. Colmont, M. Huvé, P. Roussel and O. Mentré

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Hydrocerussite puzzle

O. Siidra, D. Nekrasova, A. Zaitsev, R. Turner, M. Rumsey, I. Pekov, N. Chukanov, S. Krivovichev and E. Jonsson

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Multidimensional structural variation in the cyanotrichite family of merotypes

S. J. Mills, A. Christy and G. Favreau

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Modular crystallography of novel copper selenites and selenates: experimental mineralogy

V. M. Kovrugin, M. Colmont, O. Mentré, O. I. Siidra and S. V. Krivovichev

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Layered tellurite chlorides obtained by CVT: simple way for complex structures

D. O. Nekrasova, O. Siidra, R. Kayukov, D. Charkin and E. Nazarchuk

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Structural variations of uranium compounds with nitrate anions

A. I. Zadoya, O. I. Siidra and E. V. Nazarchuk

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Bilayered crystal of magnetic monopoles and multiferroicity in spin ice

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Some topics in structural change on magnetic order

T. Kamiyama, S. Lee, P. Miao, S. Torii, Y. Endoh, M. Yonemura, Y. Ishikawa, S. Ohnuma, T. Masumoto and K. Sugawara

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Premartensitic and martensitic phase transitions in magnetic shape-memory alloys

S. Singh and D. Pandey

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Understanding multiferroicity in the new (ND4)₂FeCl₅(D₂O) molecular magnet

J. Campo, J. A. Rodriguez Velamazan, O. Fabelo, A. Millan and L. Chapon

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Unconventional magnetic order in GeFe₂O₄

G. Perversi, A. M. Arevalo-Lopez, C. Ritter and J. P. Attfield

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Magnetic phase diagram of Mn(Ru–Rh)As – magnetoelastic and electronic properties

D. Szymański, J. Toboła, R. Zach, W. Chajec, R. Duraj, S. Baran, E. K. Hlil and D. Fruchart

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How do oxygenases catalyze a variety of reactions?

S. Ramaswamy, S. Syed, D. J. Ferraro and E. N. Brown

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Acta Cryst. (2017). A73, C94
https://doi.org/10.1107/S2053273317094773