CrystEngComm Blog

The Past, Present and Future of Crystallography conference was held in Milan from 6th-7th June this year. CrystEngComm sponsored two poster prizes, and the winners were JingXiang Lin from Politechnico di Milano, Italy, with his poster titled  ‘Structural Studies of Supramolecular Gyroscope-like Co-crystals‘; and Nadia Marino from Università della Calabria, Italy, with her poster titled ‘A Voyage In The B Vitamins World: B₆ As Novel Ligand In Cluster Chemistry And New Discoveries In The Field Of B₁₂ Crystallography‘.

Congratulations to JingXiang and Nadia, and I hope all the conference attendees had a great time!

The conference Past, Present, and Future of Crystallography will be held in Milan, Italy, on 6-7th June 2013.

The sessions will take place at the Rogers Room, Via Ampere, Politecnico di Milano. Situated in a vibrant part of the city, it is within walking distance to several local hotels.

Covering all aspects of crystallography and crystal engineering, the conference will include lectures from the following speakers:

Lia Addadi, Weizmann Institute, Israel
Mir Wais Hosseini, University of Strasbourg
Robin D. Rogers, University of Alabama, USA
Kari Rissanen, University of Jyväskylä, Finland
Mike Zaworotko, University of South Florida, USA

Participation in the conference is free. Register by 15 May to present a poster at the conference. See below for more information.

General Information (PDF), Conference Programme (PDF)

The China-India-Singapore symposium series on “Crystal Engineering” was conceived with the idea to bring together researchers working in the field of crystal engineering from the countries China, India, and Singapore. This symposium series was aimed to discuss and acknowledge recent advances in the field of crystal engineering happening in the south Asian region.

The first China-India-Singapore Symposium on Crystal Engineering (CISSCE) was held at National University of Singapore (NUS) from 30^th July – 2^nd August, 2010. The 2nd China-India-Singapore Symposium on Crystal Engineering was recently held at Guangzhou, China during 20^th – 23^rd November 2012. A total of 37 researchers from China, India and Singapore presented their work highlighting recent deveopments in the fields of organic, bioorganic, metal organic hybrid (metal complexes and coordination polymers), pharmaceutical and organic-semiconductor materials achieved through the applications of crystal engineering.

This report is an attempt to provide the reader with a glimpse of some of the recent research work undergoing in various laboratories in China, India and Singapore in the field of crystal engineering that was discussed in the symposium.

Download Dr Tejender Thakur’s full report here.

Crystallographers everywhere have lots of reasons to celebrate in the years 2012-2014 for the centennial of Laue and the Braggs’ discoveries. Already this year there have been conferences held to highlight Laue’s contributions, such as the Laue Day held during the 20th Annual Meeting of the German Crystallographic Society. There will be many events in 2012-2013 to celebrate the work of the Braggs’, including the Bragg Symposium being held during the AsCA 12/CRYSTAL28 meeting in Adelaide, Australia in December 2012, and exhibitions at the European Crystallographic Meeting 2013 in Warwick, UK. The IUCr recently announced that 2014 has now been officially designated ‘International Year of Crystallography‘ by the United Nations, and so we can be sure the celebrations will continue through to the next IUCr Congress in Montréal and beyond!

Are you planning an exciting event to celebrate the wonderful discoveries of Laue and the Braggs’? Let us know in the comments box below!

The Asian Crystallographic Association (AsCA), Society of Crystallographers in Australia and New Zealand (SCANZ) and the Bragg Symposium are holding the AsCA 12/CRYSTAL 28 meeting in Adelaide between the 2nd-6th December 2012 to celebrate the important anniversary of the Braggs’ discoveries in X-ray diffraction.

The meeting features a range of sessions including non-ambient and in-situ diffraction studies, chemical crystallography, and dynamic aspects of molecular and solid state crystals. Plenaries from Prof. Xiao-Ming Chen (Sun Yat-Sen University, Guangzhou)  and talks from Prof. Evan Gray (Griffith University, Australia) and Prof. Jagadese Vittal (University of Singapore) have been announced. The Bragg Symposium will take place following the conference on the 6th December at the Elder Hall at the University of Adelaide, with invited speakers like Prof. Sir Colin Humphreys (University of Cambridge, UK) and Mrs Patience Thomas (younger daughter of Sir Laurence Bragg).

Early bird registration will close on the 1st September 2012, and abstract submission closes on 31st August 2012. Register now and don’t miss out!

Last week I attended the Gordon Research Conference in Crystal Engineering. This was my first GRC and I loved it! The meeting was held at Waterville Valley Resort in New Hampshire, USA which can be best described as something the Disney resorts would use to model their wildnerness lodge areas. The looming hills, rivers, New England-style cabins and prowling bears (unfortunately I didn’t spot any!) were the perfect backdrop to a meeting filled with excellent science and a great chance for colleagues from across the globe to catch up.

This year the conference was chaired by Robin Rogers (University of Alabama and Crystal Growth & Design Editor in Chief), with Vice Chairs Christer Aakeröy (Kansas State University and CrystEngComm Associate Editor) and Mike Zawarotko (University of South Florida and Crystal Growth & Design Associate Editor).

Following the two and a half hour coach journey from Boston, we were rushed into dinner which was quickly followed by the first of the evening lectures, marking the beginning of the meeting. The first session was nanocrystal-based with talks given by Helmut Coelfen and Christoph Janiak on using ultracentrifugation to analyse nanoparticles and ionic liquids to stabilise nanoparticles, respectively.

After kick-starting Day 2 with the obigliatory American waffles and maple syrup, I joined the morning session to hear Jennifer Swift deliver her presentation, providing insight into in vivo uric acid precipitation. Next up was Kraig Wheeler who described his recent work investigating quasiracemates, followed by Miguel Garcia-Garibay’s talk on performing photochemical reactions with nanocrystals. The evening session was of much more relective nature with Joel Bernstein looking back over the seminal work from the past decades. Gautam Desiraju talked on polymorphism, highlighting some of his recent nanoidentation work published in Chemical Science (see here for more).

Tuesday morning was dedicated to porous materials – Lee Cronin and Arunachalamr Ramanan delivered presentations on polyoxometallates and Shengqian Ma gave an overview on his latest work on metalloporphyrin frameworks – whilst the evening session was focused on conducting materials with talks by Marc Fourmigué and Hiroshi Yamamoto.

Poster sessions were held throughout the week and were a true reflection of the quality and the diversity of the talks. The CrystEngComm poster prize was awarded to Sajesh Thomas from Professor Guru Row’s research group at the Indian Institute of Science, Bangalore. His poster was entitled “Chalcogen Bonding in Crystal Engineering: Its Directing role in Isostructurality and Polymorphism.” Well done Sajesh!

I reluctantly left the conference on the Wednesday morning after excellent talks from Nair Rodriguez-Hornedo and Susan Bourne (who began her talk using penguins to describe different crystal symmetries!), but I have been assured that the science continued to “sparkle”…

There’s still just time to register for Crystallisation – A  Biological Perspective: Faraday Discussion 159  – by the deadline date of 22 June.

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If you are working in the areas of biomineralisation, biomimetic crystallisation, nucleation or crystal growth, then you will benefit from joining this discussion with top experts in the field.

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Taking part in a Faraday Discussion means that your own work will get better known, as all research papers and comments are recorded for publication after the event.

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Registration is quick and simple via our online booking system, so act today.

Come and explore the controversial new evidence of pre-nucleation clusters and discuss this apparent divergence from classical nucleation theory.

I recently attended the 30th annual Spring meeting of the British Crystallographic Association at the University of Warwick from 16th-19th April 2012. The program was chaired by Kirsten Christensen (University of Oxford), and included a broad range of lectures from all areas of crystallography.

The Young Crystallographers Group satellite opened the meeting. This is an excellent forum for early stage researchers to present their work in a relaxed and friendly environment. There were 14 students talks in total, all of a very high standard, and two plenaries by Kenneth Shankland and Robin Owen. The Parkin Lecture was awarded to Lynne Thomas (University of Bath) for her outstanding work in outreach and crystallography. Jessica Bland from the Royal Society also came and spoke about the challenges and rewards of science communication, and encouraged everyone to get involved!

Back row: Robin Owen, Claire Murray, Andrew Maloney, Ed Pyzer-Knapp, Karun Arachige. Middle row: Jessica Bland, Alexander Graham, Marco Llamas, Soshichiro Nagano, Thembaninkosi Gaulle, Alan Martin. Front row: Richard Martin, Ioana Sovago, Lynne Thomas, Callum Young, Karim Sutton. With thanks to Allan Pang for the photograph.

The main meeting opened on the second day with a biological group plenary by Laurence Pearl (University of Sussex) discussing his work on the structural biology of the DNA damage response. The subsequent sessions covered multidimensional materials and multidimensional approaches. A forum for opening dialogue between small molecule and macromolecular crystallographers proved to be very popular, with plenty of questions flying between the two communities. Throughout the day there was an art installation by Fevered Sleep called ‘Stilled’ in Warwick arts centre, which used pinhole cameras to capture images of dancers. This was originally commisioned by the Wellcome Trust in 2008, and was very well received at the conference. The evening poster session was very busy, and there was lots of exciting crystallography to be seen and discussed.

The third day of the conference started with a chemical plenary by Robin Taylor in honour of Frank Allen (CCDC), probing the redundancy of crystal structure data. Whilst larger, more complicated structures require a lot more work, the advances in computational chemistry mean it is possible to predict many low energy conformers for smaller organic materials. The morning sessions included awards for early stage scientists. Gareth Lloyd (University of Cambridge) received the CCG/CCDC prize for his work on supramolecular gels. Jon Wright (ESRF) received the physical crystallography prize for his work on the Verwey transition of magnetite. The final award was from the industrial group for the best student talk, and this was awarded to Andrew Maloney (a PhD student in the group of Simon Parsons), who discussed his work on modifying the PIXEL method to calculate intermolecular interaction energies for transition metal complexes. After two sessions on hydrogen bonding, the industrial plenary was given by Dan Shechtman who presented a lively and illuminating overview of his nobel prize winning work on quasi periodic crystals. See my recent interview with Dan here. 

Dan Shechtman pictured. With thanks to Allan Pang for the photograph.

The conference dinner included a ceili and the poster prizes. The CrystEngComm poster prize was awarded to Peter Galek (CCDC) for his poster on ‘H-Bonding landscapes for the assessment of polymorphs, co-crystals & hydrates’. Congratulations Peter!

CrystEngComm poster prize winner Peter Galek

The final day of the conference with the physical plenary by Branton Campbell (Brigham Young University) discussing his work on incommensurate structures using group theory enumeration. Sessions on phases transitions closed the conference. The next BCA Spring meeting will be held in Loughborough in 2014, and will be chaired by Lee Brammer (University of Sheffield).

A few weeks ago, I attended the 6th annual meeting of the “Control and Prediction of the Organic Solid State” (CPOSS) project in the Old Refectory of University College London. The meeting was themed ‘Crystals or not – where do we go from here?’. There were over 100 delegates in attendance, with both academic and industrial members present.

Sally Price (University College London) opened the morning session with an outline of the CPOSS project achievements to date. Tackling the over-prediction of polymorphs, she issued a caution when deciding that unobserved thermodynamically feasible structures cannot appear. The case of the carbamazepine form V polymorph clearly demonstrated this, as it could in fact be isolated by seeded sublimation! Alastair Florence (University of Strathclyde) followed, focusing on the complementary nature of experimental and computational methods to characterise racemic and enantiopure naproxen. The calculated crystal energy landscape, binary melting point phase diagram, solubility measurements and limited solid-state screening, were all consistent with the racemic Pbca and enantiopure P2₁ compounds being the only practically relevant solid phases of the free acid naproxen.

A slight diversion in theme by Simon Gaisford (University College London) revealed a novel method for identifying polymorphs by thermal methods rather than crystallographic techniques. Different polymorphs have different melting temperatures and heats of fusion. By varying the rate of heating, it was possible to isolate a metastable carbamazepine-nicatinamide cocrystal polymorph. The final talk of the session was by Matthew Hapgood (University College London) who discussed the intriguing case of tetrolic acid, where the lowest global minima of the crystal energy landscape are not the actual alpha or beta polymorphs. By combining solution simulations and nanocrystalline molecular cluster stability calculations, it was possible to extract the actual crystal structures from predictions of energy landscapes.

From left to right: Professor Chick Wilson (University of Bath), Dr Philippe Fernandes (formerly University of Strathclyde), Dr Sharon Cooper (University of Durham), Professor Sally Price (UCL), Professor Jon Steed (University of Durham), Professor Derek Tocher (UCL), Dr Matthew Habgood (UCL), Dr Doris Braun (UCL), Professor Alastair Florence (University of Strathclyde). Photo courtesy of Louise Price.

Following lunch and a busy poster session, the afternoon session started with a presentation by Jon Steed (University of Durham) on crystallisation in anion-switchable supramolecular gels, with a particular focus on producing materials with switchable flow characteristics. Sharon Cooper (University of Durham) offered an interesting way to try to overcome kinetic control of metastable polymorphs (such as the infamous case of Ritonavir) through the use of microemulsions driven by thermodynamic control for polymorphic compounds like mefenamic acid and γ-glycine. Phillippe Fernandes provided a personal overview of his experience in solid-state chemistry, both from an academic and an industrial point of view.

Doris Braun (University College London) emphasized that contact with water cannot be avoided during the manufacturing process of pharmaceuticals. The already complex crystal structure predictions thus require the additional step of hydrate formation predication in order to more accurately predict polymorph formation, such as for 2,4-Dihydroxybenzoic acid and 2,5-Dihydroxybenzoic acid. The session was concluded by Chick Wilson (University of Bath) as a champion of the Directed Assembly of Extended Structures Network. He presented the activities and future plans of this network, which aims to foster collaborations in order to be able to design, engineer and control materials for applications in frontier manufacturing and other industries.

The meeting was enjoyed by all, and was an excellent overview of the current status of structure prediction, as well as highlighting challenges still facing solid-state chemists. Look out for my interview with Sally Price also on the blog!