IUCr2017 Special Activities Programme

For the first time at an IUCr Congress, a major programme of events has been timetabled to showcase the strategic community initiatives, outreach efforts and data and publishing activities of the IUCr and its partners. These are complementary to the traditional scientific sessions organised by the IUCr's scientific Commissions, but they demonstrate the much wider range of activities in which the Union is engaged.

Scientific data and information

KN-18. The science is in the data

Thursday, August 24, 18:00-19:00, Hall 6
John R. Helliwell

Understanding published research results should be through one's own eyes and thus include the opportunity to work with the raw diffraction data to check the various decisions made in the analyses by the original authors. Today preserving raw diffraction data is technically and organisationally viable at a growing number of data archives, both centralised and distributed, which are empowered to register data sets and obtain a preservation descriptor or 'digital object identifier'. Secondly, key policy makers are also looking to see more rapid science discovery for urgent societal problems, such as improved treatment of disease and mitigation of environmental pollution; facilitating early data sharing is a key part of their new 'Open Science' vision. A third role of preserving raw data is to provide understanding of where we fail in our analyses. Individual case studies of this will be provided. Finally, the education of the new generation of crystallographers and the continuing professional development of existing crystallographers should include the issue of raw data management and reuse.

W5. COMCIFS Dictionary Writing Workshop

Monday, August 21 , 09:00-16:00, MR 1.04
Chair: James Hester

The Dictionary Writing Workshop will provide participants with the skills to create high-quality dictionary definitions and complete data dictionaries suitable either for inclusion within the CIF/mmCIF framework or as standalone dictionaries for use within other data frameworks, such as NeXus. Participants will be guided during practical sessions towards the goal of producing a complete dictionary or set of additional definitions in a scientific domain of interest to them.

Aims: at the end of the workshop, participants will be able to:

• Understand the role that dictionaries play in data specifications
• Understand how datanames are stored in a variety of data formats (including '3-column ASCII'/CIF/NeXus)
• Construct a high-quality dataname definition
• Construct a DDL2/m domain dictionary potentially building on previously existing dictionaries and/or prevously existing data standards

Participants wishing to construct a dictionary for a particular domain are encouraged to bring a wish list of the items for inclusion in the dictionary to the workshop, and will be guided throughout the workshop in constructing their particular dictionary.

Prerequisites: There are no specific requirements. In particular, no programming or CIF experience is assumed.

MS-053. The scientific value of raw data

Thursday, August 24, 14:55-17:30, MR 2.02
Chairs: Loes Kroon-Batenburg, Brian McMahon
Speakers: George Phillips, Marek Grabowski, James Parkhurst, Christopher Chantler, Andreas Foerster, Kamil Dziubek

The activities of the Diffraction Data Deposition Working Group have highlighted the growing importance of retaining at least some raw data sets. Long-term archival demands that data files are well characterised so that they can subsequently be interpreted and evaluated. Detailed metadata characterisation is important for this. Contributions will highlight the work in the past triennium of CODATA and DDDWG in working towards these objectives which will form one of the invited presentations.

MS-099. Crystallographic data and structure validation from data collection to publication - IUCr setting standards

Sunday, August 27, 10:30-13:05, MR 2.03-2.04
Chairs: Wladek Minor, Anthony Linden
Speakers: Anthony L. Spek, Loes Kroon-Batenburg, James Simpson, Jan Van De Streek, John Westbrook

The IUCr has always been inclusive in science coverage and ability to respond to new and emerging technologies, approaches and challenges, from synchrotrons in the latter quarter of the last century to FELs, cryo-EM and powerful pulsed neutron sources in this decade. New approaches and methods will continue to develop. The IUCr and its journals have always led the way in providing a rigour in data and structure validation for its publications, setting the standards for other leading journals. With an expanding range of commissions representing a whole range of techniques and data, it is timely to hold a microsymposium that brings the whole community together.

MS-107. Robust programming for CIF, NeXus, and related file structures

Sunday, August 27, 14:55-17:30, MR 2.02
Chair: John Bollinger
Speakers: James Hester, Brian McMahon, Robert Hanson, John Westbrook, John Bollinger, Herbert Bernstein

A new CIF syntax (CIF2) has recently been published, together with a high-quality, freely available C programming library for accessing CIF1 and CIF2 files. In parallel, the machine-readable language used in the CIF dictionaries has been upgraded, including the provision of machine-interpretable algorithms for specifying relationships between datanames.

Taken together, these features provide rich new opportunities for enhancing the behaviour and scope of CIF applications.

Education and training

MS-016. New approaches in crystallographic teaching

Tuesday, August 22, 14:55-17:30, MR 2.01
Chairs: Louise Dawe, Peter Moeck
Speakers: Robert Hanson, Gemma de la Flor Martin, Saulius Grazulis, Helen Maynard-Casely, Amy Sarjeant, Bill Duax

Crystallography is a rich and interdisciplinary science, although in the past 20 years, crystallography as a science has largely migrated from a research speciality to a technique employed by a broad user community. During this same period, which has coincided with the growth of the World Wide Web, the crystallographic community has come to rely increasingly on non-traditional curricular resources for instruction, such as web pages and, more recently, online courses. The new pedagogy made possible by Web developments can facilitate deeper understanding among those who use and consume crystallographic information in related fields, and enable those teaching crystallography to transmit the fascination and excitement of the field necessary to attract a future generation of professional crystallographers.

From Editorial to special issue of Journal of Applied Crystallography on Crystallography education and training for the 21st century (October 2010).

MS-032. Crystallography courses around the world

Wednesday, August 23, 14:55-17:30, MR 1.05
Chairs: Annalisa Guerri, Juan Manuel Garcia Ruiz
Speakers: Amy Sargeant, Alessia Bacchi, Diego G. Lamas, Michele Zema, Fermín Otálora, Andreas Roodt, Ivana Kuta Smatanova, Dubravka Sisak Jung

Formal courses have all but disappeared from university course offerings, particularly in the United States, and in many European universities former departments of crystallography have been dedicated to other research fields. Crystallography is rarely covered in undergraduate textbooks. These realities have led to the growth of and dependence on independently funded workshops and summer schools in crystallography, as well as in related scientific areas (e.g. materials science) containing relevant aspects of crystallography. Notable examples are the well known and highly regarded Cold Spring Harbor X-ray Methods in Structural Biology course, held annually since 1988, and the European Crystallography Schools, now in their fourth edition.

Based on Editorial to special issue of Journal of Applied Crystallography on Crystallography education and training for the 21st century (October 2010).

MS-044. Structural databases as teaching tools - part A (macromolecules)

Thursday, August 24, 10:30-13:05, MR 2.02
Chairs: Joel Sussman, Christine Zardecki
Speakers: Jaime Prilusky, Shuchismita Dutta, Urmila Kulkarni-Kale, Matthew J. Conroy, Alexey Kikhney, Hirofumi Suzuki

The availability of three-dimensional macromolecular structures not only drives research and development worldwide, but also supports educational initiatives that impact students and researchers in different fields. This microsymposium will present a broad look at structures in education, including curriculum development, online encyclopedias that explore structure-function relationships, visualization tools, and other teaching tools.

MS-045. Structural databases as teaching tools - part B (organics, minerals)

Thursday, August 24, 10:30-13:05, MR 2.03-2.04
Chairs: Amy Sarjeant, Graciela Delgado
Speakers: Louise Dawe, Simon Coles, José Miguel Delgado, Edgar Eduardo Villalobos

Crystallographic databases provide a wealth of information on the solid-state structures and chemical properties exhibited by the molecules and compounds contained therein. Such collections of data can be extremely powerful educational tools. By providing students with real-world experimental results and interactive three-dimensional representations of solid-state structures, these databases facilitate comprehension of difficult chemical concepts. This session will focus on pedagogical strategies that incorporate chemical crystallography databases in the classroom and laboratory setting to teach crystallography, chemistry and materials science.

MS-087. How does crystallography help you in your career?

Saturday, August 26, 14:55-17:30, MR 1.06
Chairs: Ashwini Nangia, Soorya N. Kabekkodu
Speakers: Sudhir Nambiar, Anant Paradkar, José Miguel Delgado, Martin Viertelhaus, Soorya N. Kabekkodu

The next steps after a PhD can often seem daunting and confusing for a young crystallographer. This microsymposium may alleviate that stress by offering some answers and guidance to young crystallographers as well as senior Post-docs about when and how to start looking for a job; how to sell a PhD's qualities and qualifications to employers; how to start a career in academia or in industry and what is the difference between them; how to find any other alternative jobs for a PhD; and real-life examples of the path of PhD graduates.

Outreach

MS-080. Emerging science in the emerging world

Saturday, August 26, 10:30-13:05, MR 2.02
Chairs: Claude Lecomte, Michele Zema
Speakers: Gihan Salah Kamel, Robert Kingsford-Adaboh, Altaf Hussain, Suzanna Ward, Aldo Craievich, Andrea Lausi, Marielle Yasmine Agbahoungbata, Sandro Scandolo, David Dodoo-Arhin, Patrice Kenfack Tsobnang, Rishad Kunafiev, Kim Ngun Bun, Dinesha Hansamali Perera, Tonle Kenfack Ignas

The IUCr is continuously reaching out to wider communities. In IYCr2014, it engaged in the launch of a new journal IUCrJ with its own name, brought nations together through crystallographic summit meetings in three continents and held a number of OpenLabs in emerging crystallographic countries all around the globe. Many emerging countries have as yet rather small crystallographic communities. Internet access, new training and education efforts through schools/video lectures and remote access to research instruments and the opportunity to work on local developmental problems are spurring these young scientific communities to produce work of increasing quality.

This microsymposium will allow brief oral presentations of a number of research projects from representative countries covering the whole spectrum from Brazil to Bangladesh.

MS-113. Anticipating the harvest: post IYCr

Monday, August 28, 10:30-13:05, MR 1.05
Chairs: Juste Jean-Paul Ngome Abiaga, Michele Zema
Speakers: Juste Jean-Paul Ngome Abiaga, Daniel Nyanganyura, Areej Abuhammad, Claude Lecomte, Brian McMahon, Diego G. Lamas, Bujar Dida, Altaf Hussain

An important goal of IYCr2014 was prompting the crystallography community to look outwards and engage with other Scientific Unions, with bodies promoting the development of science, with new initiatives in curriculum development, and with schoolchildren and the general public. This session will describe ongoing programmes and invite ideas on ways in which the IUCr can contribute even more to the development of scientific education and research infrastructure. A number of strategic partnerships will be described, listing their achievements to date and their future prospects.

Art and cultural heritage

MS-071. Crystallographic patterns in art and cultural heritage

Friday, August 25, 14:55-17:30, MR 2.02
Chairs: Louise De Las Penas, Rima Ajlouni
Speakers: Youssef Aboufadil, Peter Moeck, Louise De Las Penas, Rima Ajlouni

These presentations explore crystallographic symmetries and quasi-periodic structures in art and artefacts, with examples drawn from traditional architectural and weaving practices, as well as cultural creations in the modern computer age.

MS-104. Synchrotron measurement in conservation and cultural heritage

Sunday, August 27, 14:55-17:30, MR 1.05
Chair: Eric Dooryhée
Speakers: Marine Cotte, Apurva Mehta, Bernadette Fruehmann, Alison Edwards

Synchrotron radiation continues to be an invaluable diagnostic tool in the analysis of artistic materials, from hard matter (pigments, glasses, ceramics) to soft matter (papyri, plastics) or any combination thereof (e.g. modelling materials, photographs). Analyses are usually carried out on tiny fragments from historical artworks and can be completed by the analysis of model samples, mimicking historical objects and effects of aging. Other advanced structural techniques such as neutron tomography are now coming to the fore, yielding insights for example into the deadening of guitar strings with age.

MS-114. Crystallography and cultural heritage: from microsampling to non-invasive techniques

Monday, August 28, 10:30-13:05, MR 1.06
Chairs: Manfred Schreiner, Serge Cohen
Speakers: Koen Henri Janssens, Wieslaw Lasocha, Gilberto Artioli, Marek Kotrly, Roman Senin, Bernadette Fruehmann, Rita Wiesinger, Alicja Rafalska-Lasocha, Simona Quartieri, Natalia Kolobylina

This session presents an overview of the research programmes being carried out in the interdisciplinary fields of art history, archaeology and conservation-restoration on one side and scientific disciplines on the other. In general, so-called non-invasive analytical techniques are required for the characterization of the materials used in art or archaeological objects. However, for detailed information about the original materials as well as their long-term stability (corrosion behavior), small samples are indispensable. In such cases, the various non-destructive techniques of XRD allow the study of the microstructure as well as the corrosion products formed during the centuries or even a millennia that an artwork was exposed to the ambient atmosphere or to the soil.

New directions

MS-021. Terminology issues in crystal engineering

Wednesday, August 23, 10:30-13:05, Hall 6
Chairs: Christer Aakeröy, Carolyn P. Brock
Speakers: Gautam R. Desiraju, Pierangelo Metrangolo, Jagadese J. Vittal, Len MacGillivray, Christer Aakeröy

A Dictionary project on crystal engineering nomenclature is proceeding under the aegis of IUCr and IUPAC, and sanctioned by ICSU. Terms in crystal engineering may be important in litigation concerning crystal forms of active pharmaceutical ingredients. IUCr approval for a term will carry weight in the courts. There are several terms where there has been a lot of heavy debate amongst influential scientists in this area. Individual talks on e.g. 'hydrogen bond', 'halogen bond', 'polymorph', 'pseudopolymorph' and 'cocrystal' from some of these scientists will lead to a popular, lively and indeed humorous session.

MS-095. Crystallography for space sciences

Sunday, August 27, 10:30-13:05, MR 1.05
Chairs: Hanna Dabkowska, Juan Manuel Garcia Ruiz
Speakers: David Blake, Tomoki Nakamura, Helen Maynard-Casely, Yuki Kimura, Giuditta Perversi

Building on the 'Crystallography for Space Sciences' school in Mexico, this will be an interesting session covering a relatively new field of active research, and strengthening ties with COSPAR.

MS-109. CryoEM: method of the decade

Monday, August 28, 10:30-13:05, Hall 4
Chairs: Richard Henderson, Samar Hasnain
Speakers: Yifan Cheng, Nikolaus Grigorieff, Bridget Carragher, Werner Kühlbrandt, Helen Saibil

Following the Gjonnes Medal award lectures given by Nigel Unwin and Richard Henderson, leaders of the field will celebrate the success of cryoEM. IUCrJ has made special efforts to welcome the cryoEM community and has appointed Richard Henderson, Werner Kühlbrandt and Sriram Subramanian to its editorial board. Similar actions are taking place on the IUCr's structural biology journals.

Details correct at time of going to press.