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).

                  

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 ?-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!

                  

She is on the Crystal Growth and Design Advisory Editorial Board and was a member of the CrystEngComm Editorial Board when the journal was first launched. Here, she talks to CrystEngComm about her near miss as a tax inspector, and her fasincation with the theoretical and atomic level understanding of chemistry.

Why did you want to become a scientist?

I’ve always liked understanding how things fit together – I had a chemistry and a Meccano set as a child. The summer before I started my A-level course, I worked at ICI as a lab technician, and I can recall the reaction of my supervisor when I said I wanted to be a theoretical rather than experimental chemist. At that stage I had barely heard of quantum mechanics, and was only expressing a liking for theory as being able to quantify relationships between measureable properties and make predictions.

What projects are you working on at the moment?

How do we model the forces in flexible organic molecules? The organic solid state is a great challenge to our theories of modelling inter and intramolecular forces adequately.

What do you think will be the next big breakthrough in your field?

It would be a breakthrough if computational chemistry and molecular modelling actually lived up to the hype and expectations, but it should slowly become a reliable complement to experimental work. We still have a long way to go in developing crystallisation science to have a more reliable theory, let alone implement such a theory to predict which crystal structures will form under which conditions. The required breakthrough is probably in understanding nucleation and growth in more realistic systems.

How do you think crystal engineering will develop in the next couple of years?

I subscribe to the dream of being able to design the assembly of new materials with targeted properties, but with the caveat that this will probably be the optimal compromise between the huge range of different properties required. For example, for pharmaceuticals, the primary property is biological effectiveness, and crystal engineering should define the variability in solubility, dissolution rate, mechanical stability, and ability to be formulated into a good delivery system.

What is the most rewarding aspect of your work?

The sheer aesthetic pleasure when various experiments and calculations come together to give an atomic level understanding.

What is the secret to a successful research group?

The people and their commitment to really understanding their research problem. A group with a mutually supportive atmosphere, where everyone helps each other, and feels able to make and receive suggestions and constructive criticisms about each other’s work, will be able to build more effectively on the work in the field.

What achievement are you most proud of?

In science, my more confident predictions of new crystal structures being experimentally verified, such as carbamazepine form V.

What advice would you give to a young scientist?

Write and rewrite your work continually as you are going along. Draft your aims and introduction before you start, add method and results as you are going, stacking up material for the SI, and keep rewriting your arguments and conclusions. Writing it down ensures that you think more clearly and critically about what you are doing, than just talking about it.

What would you do if you weren’t a scientist?

When it looked as if the Research Council (SERC) would not be funding anyone in the round when my postdoc grant was ending, I started investigating becoming a tax inspector. However, the exchange rates fluctuated in the right direction, before I had to find out whether that second choice would have suited. I don’t think it would have provided such a varied and satisfying career.

What is your favourite space group and why?

P1 – easy to visualise

What was your first crystal structure?

I have never solved a crystal structure, let alone prepared a sample. I lack the manual dexterity for experimental work. However, the first crystal structure I studied in detail was chlorine, to show that the anisotropy in the atom-atom repulsion and electrostatics, arising from the lone pair density could account for this structure. It was my first application of the theory of intermolecular forces to modelling crystal structure.

Read more about Sally’s work in the RSC articles below…

Screening for cocrystals of succinic acid and 4-aminobenzoic acid
Nizar Issa , Sarah A. Barnett , Sharmarke Mohamed , Doris E. Braun , Royston C. B. Copley , Derek A. Tocher and Sarah L. Price
CrystEngComm, 2012, 14, 2454-2464
Part of the recent themed issue Crystal engineering and crystallography in the pharmaceutical industry

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
Doris E. Braun, Panagiotis G. Karamertzanis and Sarah L. Price
Chem. Commun., 2011, 47, 5443-5445

A strategy for producing predicted polymorphs: catemeric carbamazepine form V
Jean-Baptiste Arlin , Louise S. Price , Sarah L. Price and Alastair J. Florence
Chem. Commun., 2011, 47, 7074-7076

Quantifying intermolecular interactions and their use in computational crystal structure prediction
Sarah (Sally) L. Price
CrystEngComm, 2004, 6, 344-353

                  

Tuesday 28th August – Sunday 2nd September 2012

The BCA/CCP4 Protein Crystallography Summer School is intended for students and researchers new to crystallography. Its dual aims are to provide comprehensive training in crystallography and to promote best practise within the British crystallographic community. The lectures cover the gamut of techniques required for a structure solution, from protein expression through to structure validation. Intensively supervised computer tutorials enable students to relate the theory presented in the lectures to practice. Although CCP4 programs will primarily be used in these tutorials, the aim will be to approach crystallographic questions in a software-agnostic manner. There will also be a crystal manipulation and cooling workshop. (Note that the course is scheduled during Diamond synchrotron downtime, so there will not be active data collection at the Diamond beamlines.)

Eligibility

Postgraduate students should have started their research degree in or before October 2011. Other researchers with approximately 2 years of crystallographic experience are also eligible. All applicants will require a letter of support from their supervisor. Students are required to be functionally fluent in English. Foreign students without English as a first language who are studying at British universities must have IELTS level 7 or above. Students without English as a first language studying at non-British universities must provide some certification of English proficiency.

Cost

Registration fees for attendees are kept well below cost price thanks to substantial resources allocated to bursaries (including particular support for BBSRC funded researchers), a grant from CCP4 and generous donations from our sponsors. The cost of the school, including full board, will be approximately 200 GBP (exact cost will be known by the time registration opens).

The school will not provide any funds to students towards the cost of travel.

Application

Applications are now open, click here to apply.

The closing date for applications is 1st May 2012. Numbers are strictly limited to 45, and historically the course has been significantly (3x) oversubscribed. We will allocate places on the grounds of merit and anticipated benefit to the student. Preference will be given to students studying at British universities. In 2010, about a third of places were allocated to students studying at non-British universities.

Acceptance

Applicants will be notified immediately after the selection meeting (scheduled for mid-May). Students will be required to undertake that they will attend the whole course (no late arrivals or early departures).

Venue

The course is residential, with accommodation provided at Ridgeway House at Diamond. Lectures and tutorials will take place at Diamond. The crystal manipulation and cooling workshop will be held at the Research Complex at Harwell (located next to the Diamond synchrotron).

Social Programme

We recognise that the social programme plays a role in enabling students to make links that may be maintained throughout a research career. There will be a conference dinner, and a number of other events, including a boat trip on the Thames from Oxford.

I11 Long Duration Experiments (LDE) Workshop

Date: Fri. 15th June 2012

Venue: G53 & 54, Diamond House

As part of a major upgrade project on the I11 powder diffraction beamline at Diamond, we are planning to construct a facility for Long Duration Experiments (LDE). The new facility will be unique within the synchrotron world as it will be used for scientific investigations where samples will be maintained at, or cycled through, various non-ambient conditions for extended periods of weeks to months or even a year or more. The emphasis will be on automated control and the periodic collection of data interleaved with the regular operation of the existing I11 beamline. The upgrade will involve the construction of a large second experimental hutch specifically designed to house the LDE. Since the frequency of data collection for LDE will be on the timescale of days-weeks, it is planned that multiple LDE will be operated in parallel. These are likely to be a combination of “standard” sample cells provided by the beamline for temperature, high pressure and humidity, and bespoke user cells.

It is envisioned that science covered by the LDE would encompass

• In-situ studies of cycling and degradation of battery, fuel cell and solar capture phase change materials
• Slow mechanical processes, thermo-mechanical fatigue cycling and creep deformation
• In situ electrochemistry, corrosion and in vitro degradation
• Slow mineralisation and crystallisation processes, phase changes, stability cycling and ageing
• Low temperature processes or slow temperature ramps
• Extended gas-solid interactions and cycling at non-ambient temperatures and variable pressures
• Environmental changes due to seasonal variation and pollutions.

As such, the LDE facility will benefit researchers working in a wide range of disciplines including pharmaceuticals, engineering, chemistry, physics, materials science and Earth and planetary sciences.

To determine the specifications required for the successful operation of this new facility, along with the type of experiments and the scope and range of scientific disciplines that the upgraded beamline could serve, we are holding a LDE workshop at Diamond on the 15th June 2012. We would therefore like to invite you or any of your colleagues who may be similarly interested, to attend the workshop and participate in helping to shape the future of this exciting new development.

For free registration, please visit the website below and follow the link.

http://www.diamond.ac.uk/Home/Events/I11-Workshop.html

Please note that the deadline for registration is Wed. 6th Jun 12 and as places are limited, we have implemented a “first come, first served” policy.

If you have any questions please contact Chiu Tang (c.c.tang@diamond.ac.uk) or Stephen Thompson (s.p.thompson@diamond.ac.uk)

We look forward to seeing you at the workshop.

With best wishes

Beamline I11 Team

High Resolution Powder Diffraction

This 24th April, 2012, the DREAMS meeting will be hosted by CMAC, the EPSRC Centre for Innovative Manufacturing in Continuous Manufacturing and Crystallisation http://www.cmac.ac.uk/ in Glasgow. Once again, we invite Early Career Researchers with interests across all the Network’s theme areas, from academia and from industry, to take part. The agenda will consist of research presentation sessions – including updates on collaborations formed at our first meeting, a tour of CMAC’s facilities, informal breakout discussion groups and a chance to hear about outreach activities and how the Network intends to further support Early Career Researchers in future.

In the light of feedback from the first DREAMS meeting, as well as refreshments during the day’s event, an evening meal giving further opportunity for informal networking will be provided locally. A £50 contribution towards travel and accommodation can also be claimed by participants retrospectively on production of receipts. The Premier Inn in George Square is recommended by the hosts as providing economical accommodation close to the meeting location http://www.premierinn.com/en/hotel/GLACIT/glasgow-city-centre-george-square

For event reservation and more information, contact Dr Jenny Woods.  Contact details below:

Dr Jenny Woods
Directed Assembly Grand Challenge Network Coordinator
Department of Chemistry
University of Bath
BA2 7AY

Phone: 07580 071265
Email: j.woods@bath.ac.uk<mailto:j.woods@bath.ac.uk&gt;
Web: www.beyondthemolecule.org.uk
Twitter: @DA_Challenge

13:00 Welcome: Duncan Sneddon (MRC Harwell)

Session YC1: 13:00 – 15:00 Chair: Samantha Callear (ISIS)

13:00 – 13:30: Plenary: Kenneth Shankland (Reading) Downhill All the Way:
an Optimisation View of Crystal Structures from Powders
13:30 – 13:45: S. Nagano (Queen Mary University of London) Challenges in
structural determination of a light-sensitive protein, phytochrome.
13:45 – 14:00: E. O. Pyrez-Knapp (University of Cambridge) Exploring the Crystal
Energy Landscape of Porous Molecular Crystals.
14:00 – 14:15: K. Sutton (University of Oxford) Exploiting the Tunable Wavelength
Capabilities of Beamline I19.
14:15 – 14:30: A. Graham (University of Edinburgh) Probing breathing
mechanisms of ZIFs with high pressure.
14:30 – 14:45: T. Gaule (University of Leeds) Probing molecular interactions in
Copper amine oxidases.
14:45 – 15:00: R. Young (University of Strathclyde) Co-crystals of caffeine and
aminobenzoic acids: how does caffeine interact with amino groups?

15:00 – 15:30: Coffee & Tea

Session YC2: 15:30 – 17:00 Chair: Anna Warren (Diamond Light Source)

15:30 – 16:00: Plenary: Robin Owen (Diamond Light Source) Seeing the Full
Picture: Combining Crystallography with Tomography and Spectroscopy at
I24

16:00 – 16:15: C. Young (University of Oxford) An examination of the low
temperature structure of Fe3O4 using reverse Monte Carlo refinements.
16:15 – 16:30: M. Llamas (University of Manchester) Crystallographic analysis of
weaker counter-ion interactions with proteins correlated with enzyme activity.
16:30 – 16:45: K.S.A Arachchige (University of St Andrews) Synthesis and
Crystallography studies on novel Organotin Acenaphthene compounds.
16:45 – 17:00: M. Meepripruk (Suranaree University of Technology) Tricyclic
Acyclovir: Concerted Disorder through the Water Region.

17:15 – 17:45: Annual General Meeting

Session YC3: 18:00 – 19:00 Chairs: Robert Young & Allan Pang

18:00 – 19:00: Flash Presentations for Poster Contributors: Sell your poster in
no more than 30 seconds!

19:00 – 21:00 Poster Session with dinner and wine

Tuesday 17th April:

Session YC4: 09:00 – 10:30 Chair: Soshichiro Nagano (Queen Mary)
09:00 – 09:30: Parkin Lecture: Lynne Thomas A diffractometer’s tale – exploring the Frontiers and Forests

09:30 – 09:45: I. Sovago (University of Glasgow) Challenges in estimating the
relative stability of polymorphic materials in Charge Density Studies:
09:45 – 10:00: R. Martin (University of Portsmouth) The Molecular Basis of Protein-
DNA Recognition in a Bacterial Genetic Switch.
10:00 – 10:15: A. Martin (University of Bath) Controlling reactive materials by
crystallisation and hosting.
10:15 – 10:30 A. Maloney (University of Edinburgh) Analysis of Intermolecular
Interactions in Transition Metal Complexes by Semi-Classical Density Sums:
the PIXEL Method.
Session YC5: 10:35-11:15 Science Outreach. Chair: Claire Murray (University
of Reading)

Jessica Bland (Royal Society) Science in a Social Context.

11:15– 11:45 Registration for Main Meeting

In this advance article, Luís Cunha-Silva and Michaele Hardie report the synthesis and structural characterisation of two silver alkanedinitrile networks with cobalt carbaborane anions that have an exciting mix of short-range Ag···H interactions and geometries.

The complexes exhibit Ag centres that are purely coordinated by Ag···H-B interactions, which are highly uncommon coordination motifs. Both Ag···(H-B)₄ and Ag···(H-B)₆ centres were identified, and the cobalt carbaborane anions behaved as ligands through a mix of these agostic and electrostatic interactions.

This Hot Article is free to access for 4 weeks. You can keep up to date with the latest news in crystal engineering by liking us on facebook, following us on twitter or signing up to our e-alert service!