The IUCr Newsletter is the web magazine of the International Union of Crystallography. Since 1993, the IUCr Newsletter has been published quarterly and distributed to over 13,000 crystallographers worldwide. In August 2018, it was transformed into a dynamic digital platform with a fresh new look. Its aim remains to bring together the crystallographic community.
|
William L. Duax Patricia Potter Jane Griffin The IUCr Newsletter is distributed electronically to 13,000 crystallographers and other interested individuals in 102 countries. Articles from the Newsletter are also available on this web site by following the links on the left-hand side. Feature articles, meeting announcements and reports, information on research or other items of potential interest to crystallographers may be submitted to the editor at any time. Items will be selected for publication on the basis of suitability, content, style, timeliness and appeal. Please send contributions to: newsletter@iucr.org Matters pertaining to advertisements should also be sent to the above address. Email address changes or corrections and requests to be added to the mailing list should be accomplished through the Subscribe and Unsubscribe hyperlinks above. Reuse permissions • The original article in which the material appeared is cited. • Copyright permission is indicated by the wording "Reproduced with permission of the International Union of Crystallography Newsletter". In electronic form, this acknowledgement must be visible at the same time as the reused materials, and must be hyperlinked to the IUCr Newsletter (http://www.iucr.org/news/newsletter). Please be sure to include the following information: • The title, author(s) and page extent of the article you wish to republish, or, in the case where you do not wish to reproduce the whole article, details of the section(s) to be reproduced. • The volume/issue number and year of publication in which the article appeared, and the page numbers of the article. • Details of the publication in which you wish to reprint the Newsletter material. • If the material is being edited or amended in any way, a copy of the final material as it will appear in your publication. • Contact details for yourself, including a postal address. |
![[Cover v25n2]](https://www.iucr.org/__data/assets/image/0018/135180/cover25n2.jpg) Click here for PDF Use menu on left to access previous digital issues |
Annual Reports to the IUCr Executive Committee
The IUCr Newsletter (ISSN 1067-0696; coden IUC-NEB) is published quarterly (4x) by the International Union of Crystallography (IUCr Executive Secretary e-mail execsec@iucr.org). Members receive the IUCr Newsletter by virtue of country membership in the IUCr. Periodical postage rates paid at Buffalo, NY and additional mailing offices. POSTMASTER: Please send changes of address to IUCr Newsletter Editorial Office, c/o Hauptmann-Woodward Medical Research Institute, 700 Ellicott St. Buffalo, NY 14203 USA.
The Laboratory of Crystallographic Studies (CSIC-UGR) successfully organised the Seventh International School on Biological Crystallization (ISBC2019) on 26–31 May 2019 in Granada, Spain, under the auspices of the IUCr through its Commissions on Crystal Growth and Characterization of Materials, Biological Macromolecules and Crystallographic Teaching, with the support of the International Doctoral Summer School Programme of the School of Science, Technology and Engineering of the University of Granada, the Spanish Royal Society of Chemistry and the Spanish Specialized Group of Crystallography and Crystal Growth.
As in previous years, the event took place downtown in the beautiful city of Granada. The school attracted the interest of postgraduate/postdoctoral students as well as research scientists from industry and academia who routinely deal with crystallization processes but seek fundamental knowledge on the crystallization phenomena and the behaviour of crystallizing solutions. The students came to Granada to learn from top quality international speakers, hear case study presentations, watch practical hands-on demonstrations and present their research in poster sessions.
During the five-day school, several subjects related to the field of the crystallization of biological macromolecules were covered including hot topics such as crystallization of large crystals for neutron diffraction, tiny crystals for XFEL studies and the crystallization of membrane proteins and large macromolecular complexes. As in previous years, the demonstrations fair was very successful with much positive feedback from many participants. The two round-table discussions were also highly appreciated among tutors, academics, students and industrial representatives.
The turnout of the school was excellent having a total of 96 participants from 20 different countries, most of which were students (51), speakers (28) and academics (10), the rest being industrial representatives and exhibitors. The participants were supported by a team of 15 people from the organization.
A considerable effort was made to provide financial support to as many students as possible. All 30 applicants were awarded a bursary to attend the school, including all of the students travelling from outside Spain.
Monday started with an introduction to the school and was fully dedicated to explaining the whole process of crystallization “From solution to protein crystals”, from the purification and preparation of protein solutions to the basic concepts of crystallization, nucleation, phase diagrams, crystal growth kinetics and different crystallization techniques.
![[ISBC2019fig1]](https://www.iucr.org/__data/assets/image/0009/144945/ISBC2019fig1.png)
Tuesday was devoted to special hot topics including femtosecond crystallography, microseeding, microfluidics, how to grow crystals for neutron diffraction, and the crystallization of membrane proteins and large macromolecular complexes. On Wednesday there were sessions on especially relevant topics such as optimization of crystal growth for neutron diffraction, SAXS, EM etc.
![[ISBC2019fig2]](https://www.iucr.org/__data/assets/image/0010/144946/ISBC2019fig2.png)
Thursday was dedicated to the very popular demonstrations fair, at which specialists offered 21 short (20–40 minute) practical sessions at scheduled times. Participants were free to choose which sessions to attend so that they selected their own learning programme a la carte. The demonstrations fair proved to be an excellent teaching tool as it provided students with plenty of opportunities to interact on a personal basis with the teachers and to watch closely how to perform crystallization experiments. The last day of the school had two round-table discussions, the first on convergent techniques, including diffraction, XFEL, micro-ED, SAS, NMR, cryo-EM and the future of protein crystallization, the second on publishing results.
![[ISBC2019fig3]](https://www.iucr.org/__data/assets/image/0011/144947/ISBC2019fig3.png)
There were poster sessions on Monday, Tuesday and Wednesday, which proved to be very valuable, allowing discussion of scientific work. The poster winners (see Table 1), selected by an international panel of lecturers composed of Bernhard Rupp, Abel Moreno and Claude Sauter, gave a 5-minute presentation on Friday morning.
![[ISBC2019table1]](https://www.iucr.org/__data/assets/image/0006/144951/ISBC2019table1.png)
![[ISBC2019fig4]](https://www.iucr.org/__data/assets/image/0004/144949/ISBC2019fig4.png)
In addition to the scientific course, there was a parallel social programme, which consisted of welcome cocktails on Sunday, a night tour of the Moorish gardens of the Alhambra on Tuesday and Wednesday, and a Flamenco dinner party on Thursday in the traditional district of Albayzin, which is renowned worldwide for its flamenco music.
![[ISBC2019fig5]](https://www.iucr.org/__data/assets/image/0005/144950/ISBC2019fig5.png)
All in all, ISBC2019 was an enriching experience for all of those involved, triggering many fruitful scientific discussions. The positive approach, openness and active participation of each participant made it a wonderful experience that would be worthwhile to repeat in the future.
Finally, we would like to express our gratitude to all participants: the teachers for their full commitment and the students and colleagues from academic and industrial backgrounds for believing in these crystallization schools. We also wish to express our heartfelt thanks to the committee for their essential contribution to the success of the school. Last but not least, we would also like to express our gratitude to the sponsors and exhibitors for their great support.
One of the most remarkable developments in crystallography during the years in which I have been active in the field was the discovery in 1984 (Shechtman et al., 1984) of quasicrystals — materials displaying symmetries forbidden in classical crystallography. Given that the concepts of classical crystallography had held precedence for the best part of a century, not only was it remarkable that such materials could exist but also was it perhaps more remarkable that in diffraction experiments they produced Bragg-like peaks comparable in sharpness to those from ordinary crystals. Since their discovery these novel materials have been the subject of intense study by experimental and theoretical scientists, and a whole new field has emerged.
Although this new field was rather removed from the path that had already been set for my own research – namely single-crystal diffuse scattering and disorder – I was instantly entranced by the new discoveries and felt compelled to become involved in some way. I was particularly captivated by the tiling models, such as Penrose tiling (Penrose, 1974), that were used to aid the understanding of quasicrystalline structure. Such tilings provide an attractively simple conceptual extension of conventional crystallography. Instead of the normal repeating “unit cell” of a crystal there are now two different “tiles” (e.g. a fat and a thin rhombus in 2D), each of which can be decorated by an arrangement of atoms. In addition, I found the tiling patterns themselves aesthetically very appealing.
The “matching rules”, which define the ways tiles can be assembled to form the Penrose pattern, ensure that the structure is coherent and locally consistent across tile boundaries. Unfortunately, real quasicrystals do not correspond exactly to this tiling picture, although the correspondence may sometimes be quite close. A tiling model may give sharp Bragg reflections at points corresponding to the observed quasicrystal diffraction peak positions, but it is not possible to decorate the two types of tiles in a way that reproduces the observed Bragg peak intensities (Steurer, 2004). The tiling analogy has nevertheless remained useful in exploring many other aspects of quasicrystals and their relationship to normal crystals.
One area that I found of particular interest was that the basic Penrose pattern could be subject to local deformations rather akin to the local “size-effect” distortions that have played an important role in many of our studies of diffuse scattering in crystals. These deformations in quasicrystals may be described in terms of mathematical constructions called “deformed model sets” (Hof, 1997; Bernuau & Duneau, 2000; Baake & Sing, 2004; Baake & Lenz, 2005; Sing & Welberry, 2006). Examples of deformed model sets may be constructed by simple prescription and contain no randomness. They give diffraction patterns that have sharp Bragg peaks and no diffuse scattering. Nevertheless both the tiling pattern and its diffraction pattern may be very different from the original undeformed pattern. Such constructions lead to many new, interesting and aesthetically pleasing patterns.
![[Fig.1 quasicrystals]](https://www.iucr.org/__data/assets/image/0016/145024/Fig1_quasicrystals.jpg)
Figure 1. (a) Small region of Penrose tiling showing the four different kinds of vertex
[circle (red), square (black), triangle (green) and star (pink)]. (b) The rhombicicosahedron internal space projection window showing the four planes (A, B, C and D) from which the different vertices derive.
![[Fig. 2 quasicrystals]](https://www.iucr.org/__data/assets/image/0019/145027/Fig2_quasicrystals.jpg)
Figure 2. (a) Different types of tile cluster. Arrows represent the displacement vectors ν1, ν2, ν4, ν5, ν6 and ν7 (see text). (b) The small (A and D) and large (B and C) pentagonal sections from the projection volume showing the subregions that give rise to the eight different types of cluster shown in (a). Clusters 1 to 3 derive from A and D while 4 to 8 derive from B and C.
2D Penrose rhomb tiling may be obtained by projection from 5D hypercubic space following the method described by Yamamoto & Ishihara (1988). A small region of this tiling is shown in Fig. 1a. Using this projection method, each vertex of the 2D tiling pattern (in the physical space) derives from a point within the 3D projection window (in the internal space). Here, the projection window is the rhombic icosahedron (Fig. 1b) and the four different types of vertex (circle, square, triangle and star) derive from points that lie in the four (shaded) pentagon-shaped plane sections A, B, C and D. If the local environment of any given vertex is considered, it is found that there are eight different kinds of configuration (clusters) possible (each with its symmetry equivalents) (Fig. 2a). Each of these cluster types derives from a point lying in a given subregion of the projection pentagons. Fig. 2b shows the different subregions that give rise to the different cluster types.
The Penrose tiling pattern that is obtained by the projection method can be deformed in such a way that it remains pure point diffractive. Each vertex in real (physical) space is displaced from its ideal position by an amount νi in a direction ϕi where νi and ϕi are given by a function defined in the internal space window. We use a simple function in which it is assumed that νi and ϕi are constant over the area of each subregion of the two pentagons shown in Fig. 2b. It is assumed that the direction ϕi = 0 corresponds to the direction drawn in each cluster figure of Fig. 2a and rotates with each symmetry equivalent cluster to remain along the mirror plane of the cluster. The six different νi corresponding to regions 1, 2, 4, 5, 6 and 7 may each be chosen independently but it is assumed that symmetry-equivalent regions have identical values, ensuring overall symmetry is maintained. As a displacement of vertex 3 or 8 would break local symmetry it is assumed that ν3 = ν8 = 0.
![[Fig. 3 quasicrystals]](https://www.iucr.org/__data/assets/image/0020/145028/Fig3_quasicrystals.jpg)
Figure 3. Regions of (a) undeformed Penrose tiling and (b) and (c) deformed tilings, together with their computed diffraction patterns. Remarkably, all three of these diffraction patterns have the same Bragg peak positions yet extremely different intensity distributions – and none of them show diffuse scattering.
Despite the simplicity of the deformation function defined above there are 12 parameters that may be chosen independently: ν1, ν2, ν4, ν5, ν6, ν7 and ϕ1, ϕ2, ϕ4, ϕ5, ϕ6, ϕ7, each representing a displacement magnitude or a displacement direction for one of the non-fivefold symmetric cluster types (Fig. 2). We present here just two contrasting examples to show how the deformation works. Quite large values of the displacements have been used to produce the most striking visual effects but it should be remembered that a continuous range of values is possible from the Penrose pattern for which all displacement parameters are zero (Fig. 3a) through to these more extreme cases. The magnitudes of the displacements given are on a scale for which the edge length for the Penrose rhombs was 1/τ Å where τ ≃ 1.618 is the golden ratio.
Example 1. ν1 = ν2 = ν4 = ν5 = ν6 = ν7 = −0.4; all ϕi = 0.0. The results for this set of parameters are shown in Fig. 3b. Reference to Fig. 2a shows that setting all the displacements to be negative “closes up” what were thin rhombs while in the main enlarges what were fat rhombs. The real space pattern thus has a predominance of the blue (light) colour, with a small amount of red (dark) in the interstices. Instead of only two shapes for the original tiles the pattern is now composed of a multitude of different shapes and sizes more like cobblestones than tiles. Despite this seeming randomness the diffraction pattern still consists only of Bragg peaks, though with drastically altered intensities.
Example 2. ν1 = 0.8; ν2 = ν4 = 0.4; ν5 = ν6 = ν7 = 0.0; all ϕi = 0.0. The results for this set of parameters are shown in Fig. 3c. Now many of the original thin rhombs have been expanded giving a predominant overall red colour. These particular values were chosen in order to give some clusters the appearance of a blue five-pointed star in a red pentagon. Again the pattern is made up of a multitude of different shapes and sizes but again the diffraction pattern consists only of Bragg peaks and again has drastically altered intensities.
![[Fig. 4 quasicrystals]](https://www.iucr.org/__data/assets/image/0003/145029/Fig4_quasicrystals.png)
Figure 4. A tiling pattern in which the deformation parameters have been varied linearly from left to right.
Fig. 4 shows a pattern that has been produced by deforming a Penrose tiling using two sets of νi, ϕi parameters. At each horizontal position the value of the parameters is a linear combination of those that produce the pattern at the left extreme to those that produce the pattern at the right. In the middle the displacement parameters are zero and the pattern is the undeformed Penrose tiling. On the left the fat rhombs have been expanded, making the pattern appear predominantly pink while on the right the thin rhombs have expanded, making the pattern appear predominantly blue. This is my favourite pattern and one that I use in my Macintosh screensaver using the algorithm called “Origami” (see video).
In producing this pattern I admit to receiving inspiration from some of the drawings of M. C. Escher.
Richard Welberry (welberry@rsc.anu.edu.au) is Professor at the Research School of Chemistry, Australian National University, Canberra, Australia.
Once the list of all plenary and keynote speakers had been accepted by the IUCr Executive Committee in June 2019, we started to send invitation emails from programme@iucr2020.org. In many cases more attempts were necessary and sometimes different addresses had to be used because of spam filters, which can block such general conference addresses. After two and half months of communications, all plenary and keynote lectures now have been confirmed. With respect to the original proposals from the May 2019 International Programme Committee meeting we have made only one change and applied one alternative for the same topics. We are proud to announce a plenary talk by the 2016 Nobel Prize in Chemistry winner Sir Francis Stoddart on "How crystallography helped to create a new bond in chemistry". We also look forward to plenary lectures from Helen Berman on "How data have revealed the structural universe" and David Eisenberg on "The structural biology of pathogenic amyloid fibrils".
A total of 36 keynote lectures will be presented, 3 in parallel in 12 blocks at the beginning and end of each conference day. The keynote speakers with their photos can be seen here. One of the keynote lectures is devoted to the winners of the Gjønnes Medal in Electron Crystallography, Sven Hovmöller and Ute Kolb.
Currently, we have 137 confirmed co-chairs out of a total number of 208 persons for 104 regular sessions.
Satellites and workshops are under discussion. In collaboration with some IUCr Commissions and others we are planning the following:
![[covington]](https://www.iucr.org/__data/assets/image/0003/144831/covington.png)
International Tables Volume H Editor Jim Kaduk (left) and IUCr Executive Managing Editor Peter Strickland in discussion at the joint IUCr/Congress booth at ACA2019.
We have also been working hard to promote the Congress. We shared a booth with the IUCr at the APS (American Physical Society) March Meeting 2019 in Boston, MA, USA, which hosted nearly 12,000 participants, and did the same at the ACA meeting in Covington, KY, USA, in July 2019. In order to attract more people, we ran a competition for a free registration to the Congress (other prizes were a 50% discount and a free ticket for the conference dinner). Unfortunately, the next ACA meeting is scheduled for 2020 in San Diego, CA, USA, about two weeks before the Prague Congress, so it may be inconvenient for people to attend both conferences. Of course, we were also present at ECM32 in Vienna, Austria, where we shared a booth with the German Crystallographic Society, which is going to bid for IUCr2029 in Berlin. In addition to posters and promotion materials we also served Pilsner beer. We brought two 30-litre barrels and just occasionally the beer was finished about five minutes before the end of exhibition.
![[vienna]](https://www.iucr.org/__data/assets/image/0003/144840/vienna.png)
PCO Martin Haloun at the Congress booth at ECM32.
During discussions at these meetings and subsequently, we have come to an agreement with some sponsors and exhibitors. We can announce that the platinum sponsor will be Rigaku, the combined gold–silver sponsor Bruker/Incoatec and the gold sponsor Anton Paar. ICDD is considering the bronze sponsorship. We hope to have even more companies interested in these packages.
![[view from pcc]](https://www.iucr.org/__data/assets/image/0005/144842/from_pcc.png)
View from the Prague Congress Centre.
We are also discussing the social programme. The conference dinner will take place in the historic National House of Vinohrady, not too far from the congress centre. The last day of the conference, 30 August, is a trip day. One of the trips we are going to offer is an excursion by train to the historical town of Český Krumlov in South Bohemia.
The registration system has been opened and accounts can be created here. The system will be used to keep users informed of all important updates and for abstract submission, registrations (congress, workshops, events, trips) and payments.
I recently attended the European Crystallography Meeting in Vienna, Austria, and was struck by the huge number of participants from all over the world, not just from Europe. The setting for the meeting of course was stunning: how could it not be in a wonderful city like Vienna? It was a particular pleasure to have the meeting at the University of Vienna, where one of my scientific heroes, Ludwig Boltzmann, had worked. For crystallographers, it was also the place where Max Perutz was educated. The list of great scientists is almost endless.
At the ECM, Robert Krickl once again exhibited his huge model of sodium chloride, this time bigger than ever. First shown in 2015, the model subsequently made it into the Guinness World Records. Robert has now added extra balls to gain a new world record. He talks about this here.
In this issue of the IUCr Newsletter we have yet another contribution from Massimo Nespolo, which, as usual, is well worth reading. This time he discusses the confusion in the literature to do with the terms super- and sublattice, super- and subcell and super- and substructure. Did you know that the lattice corresponding to a superstructure is actually a sublattice? The most common mistake that I see in the literature is the use of the term superlattice when what is meant is actually superstructure. This is yet another example of the muddle between lattice and structure, as already explained in the previous Newsletter. In crystallography the IUCr spends a huge amount of effort to make sure that crystallographic terminology is defined as rigorously as possible but unfortunately, there is a lot of sloppy usage out there.
I have this time also added an article about a Hollywood film in which our subject "crystallography" gets a mention, which I hope will intrigue you. The film was made in 1951 in England and one has to ask why was crystallography mentioned at all? I suggest a reason in the article.
We also have a contribution from John Helliwell addressing the question of the importance of protein crystallography in biology. Reporting of protein crystal structures, and their associate database entries, could usefully indicate how close they are to the biological situation, e.g. room temperature is better than cryo etc., as discussed in detail in the article.
I hope you will enjoy the film created by Richard Welberry of quasiperiodic arrays. Richard explains the background theory and how one can create these images for yourself if you are a Mac user.
Finally, we report the sad death of Carl Schwalbe, American by birth but living for many years in the UK. I knew Carl quite well, both here in the UK at our British Crystallographic Association meetings, but also when our paths crossed at Harvard in 1968 to 1969, where he was working on his PhD under Bill Lipscomb.
Carl Schwalbe was known to so many of us in the global crystallography community. A large number of you will remember having met him personally at one of the many conferences he attended, as he was a regular at IUCr Congresses and ACA, ECA, DGK and BCA meetings. In the last decade he enjoyed these meetings as a retiree from an academic job, but not from the academic life and community.
It was during this time that he very seamlessly, competently and uncomplainingly carried out the role of Editor of the BCA quarterly magazine, Crystallography News – the membership of this organisation will be forever indebted for this service. Through his many meeting reports Carl kept a large number of BCA members aware of proceedings around the world. His accounts were not only of the academic sessions; he was always to be seen socialising at the commercial exhibitions, coffee breaks and conference dinners and had a delightful and insightful way of reporting these too! In this capacity Carl also attended the International Year of Crystallography launch event in Paris, held at UNESCO, in January 2014 and accordingly wrote a comprehensive report in the March 2014 edition of Crystallography News (pp. 12–14). It was always enlightening to read Carl’s Editorials for Crystallography News – they were absorbing, humorous and could be on almost any topic imaginable! For example, Carl’s March 2018 Editorial contained the following anecdote within a piece aimed at encouraging readers to attend more conferences!
“Two other meetings should inspire you to put fingers to keyboard and dash off a couple of brilliant abstracts. (When I started in crystallography, I’d have said “put pen to paper”. I suppose some of you will now put fingers to touchscreen. I still wince slightly when I do this, remembering how I used to tell off my students when they touched the screen of my precious Silicon Graphics workstation with greasy fingers.)”
Carl grew up in Ohio, USA, after which his academic path was as follows:
1959–1964 Chemistry (summa cum laude), Oberlin College, OH, USA;
1965–1970 PhD, Harvard University, Cambridge, MA, USA (PI, Professor William N. Lipscomb);
1970–1972 Research Fellow, Max Planck Institute for Experimental Medicine, Göttingen, Germany (PI, Professor W. Saenger);
1972–2019 Lecturer, Senior Lecturer, Professor, Emeritus Professor in Medicinal Chemistry, Aston University, UK;
2010–2019 Emeritus Research Fellow, Cambridge Crystallographic Data Centre (CCDC), UK.
Carl’s depositions in the CCDC ranged from EAMBNO10 first published in 1971 to XEZFIU, his most recent, published in 2018. His most cited article [Chattopadhyay, D., Chattopadhyay, S. K., Lowe, P. R., Schwalbe, C. H., Mazumder, S. K., Rana, A. & Ghosh, S. (1993). J. Chem. Soc. Dalton Trans. 913–916, “Synthesis and structural studies of tetraaquacopper(II) diaquabis(malonato)cuprate(II)” with 72 citations] featured the crystal structure PECMIT.
Carl was truly a member of the worldwide crystallographic community and in his IUCr World Directory of Crystallographers entry he identified his research interests as chemical crystallography, drug design, hydrogen bonding, molecular modelling, molecular recognition, drugs and MO calculations. Besides presenting his research at various of the IUCr Congresses, Carl published extensively in IUCr Journals including 32 Acta Cryst. C papers, 6 in Acta Cryst. B, 1 in J. Appl. Cryst. and 19 in Acta Cryst. A. A more detailed list of Carl’s publications is available at his University of Aston legacy web page. Carl was to have lectured at the IUCr Committee on Data Workshop at ECM32 in Vienna, Austria, in August 2019. Instead Simon Coles and Suzanna Ward presented his latest work and ideas on the challenges of correct tautomer determination. This research was undertaken by Carl as a Cambridge Crystallographic Data Centre Honorary Fellow and led to questions of how best to remediate those cases held in the Cambridge Structural Database as described in his article Schwalbe, C. H. (2018). Crystallogr. Rev. 24, 217–235.
The BCA will publish a more comprehensive obituary honouring Carl’s contributions to our community in the December 2019 issue of Crystallography News, which is also available here.
Carl will be very much missed – most definitely by his readers but also by many in the international crystallographic community.
Participants in the recent European Crystallographic Meeting (ECM) at the University of Vienna, Austria, had the opportunity to witness a very special exhibit: an over 3-m tall model visualizing the periodic arrangement of atoms in crystals of the NaCl structure type, built from 40,110 red and white balls and, when put side by side, almost 11 km of connecting sticks, glued together with almost 500 tubes of glue. This is the largest ever physically modelled section of the arrangement of atoms in a crystalline solid. Previously a smaller precursor was confirmed by Guinness World Records as an official world record. Looking at the markedly bruised limbs of the tired person standing next to it giving information on how he built the model in several years of work, one may rightly ask: "Why on earth …?". Well, there are several reasons.
![[Fig. 1]](https://www.iucr.org/__data/assets/image/0004/144940/Figure-1.png)
The first model exhibited in Vienna in 2015 (left) and the even larger model exhibited at ECM32 in Vienna in 2019, with Robert standing beside both.
The first one is to do with an educational nature. I am an academic crystallographer who has dedicated his life to research and especially to science communication. The model was built to explain the concept of a crystal and to visualize the atomic arrangement of atoms in such a solid – not only a unit cell, but also one multiplied by translational symmetry! – to the general public. Indeed, this was very successful: from assembling in a public space and speaking to many school classes, kindergarten groups and members of the public from over 70 countries who visited the model to giving lectures on crystals and science history. Furthermore, parts of the model (which can be disassembled to modules to fit any required space) were shown at different educational events, museums, exhibitions and conferences. Some of you may remember the "small" part that was shipped to India to serve as an exhibition highlight at the 24th Congress and General Assembly of the IUCr in Hyderabad. Owing to its periodicity, the model provided not only amazing optical effects that served as very popular photo motifs but also a teaching tool for finding symmetry elements and crystallographic planes.
![[Fig. 2]](https://www.iucr.org/__data/assets/image/0005/144941/Figure-2.png)
Robert Krickl with an official certificate for the World Record.
The second reason for building the model was to pay tribute to some great achievements in the past. The bulk of the model shown at the ECM in Vienna was finished in 2015 (consisting of 38,880 balls, which was officially registered as a world record back then). That year saw many anniversaries of important milestones in science history, especially connected to crystallography. Nearly 150 years ago, Wilhelm Conrad Röntgen began his academic studies that culminated in his discovery of X-rays, which happened exactly 120 years ago. Over 100 years ago, Max von Laue was awarded the 1914 Nobel Prize in Physics for discovering the diffraction of X-rays by crystals – proving that the latter exhibit a periodic arrangement of atoms. This is exactly what is visualized in the model. Also, following Laue’s work, the father and son team William Henry Bragg and William Lawrence Bragg were awarded the Nobel Prize in Physics for 1915 for the first crystal structure determinations via X-ray diffraction. This had a major impact on science and our understanding of the world. One of the very first structures solved was the one of NaCl – the one shown in the model.
![[Fig. 3]](https://www.iucr.org/__data/assets/image/0006/144942/Figure-3.png)
View of the model and W. H. and W. L. Bragg.
The model served as a place to celebrate the above anniversaries of science history. I was moved to tears on receiving a message from the descendants of W. H. and W. L. Bragg, who had heard about it via BBC coverage of the model. The following sentences are taken from a letter they sent, to be read out loud to the public and scientific community at the official record-setting festivity:
"Congratulations on your great achievement. My sister and I, the two daughters of William Lawrence Bragg, have been thrilled by your tribute to our father. He himself would have loved the whole idea. He was such a visual person. You could not have found a more original and satisfying way to celebrate his scientific legacy. […]"
They also took a unique chance offered in the course of the project: everyone can immortalize themselves or their loved ones by sponsoring balls, which will henceforth be dedicated to that person with any individualized wording (these have even already been used as very special presents for weddings, birthdays and other occasions). There have been dedications to other famous crystallographers too. Companies can also participate. All are visible on the project's homepage and at the site where the model is displayed.
Further reverence was provided via philately. There was a special Austrian postage stamp issued on the world record model in 2015. It was given out at the site of the model on different special envelopes with special stamps, mostly on the occasion of the above anniversaries of science history. Apart from a first- and last-day cover, there was a special one on von Laue, Röntgen and father and son Bragg, as well as on the ECM (you can find all the information here).
![[Fig. 4]](https://www.iucr.org/__data/assets/image/0007/144943/Figure-4.png)
First-day cover in honour of the Braggs.
So what happens next? The record has been achieved, but the project goes on. The model was built for educational purposes, i.e. to communicate science and visualize the nano-universe. It had to be removed from the University of Vienna but some modules are still being shown in different museums, schools and exhibitions. Everyone who wants to exhibit a part of or the entire model, is gladly welcome to get in touch ;).
In the end, the huge experience gained in the course of the construction was not wasted time. The balls were specially produced for this project in order to fit the stringent requirements of statics, durability and precision (bond angles and lengths have to be very, very accurate – otherwise you soon get a problem when stacking dozens of balls). Much investigation and testing took place to find a material and design with the best properties. I want to share this so one can experience the building of crystal structures oneself. I have developed special kits, which can be used at schools and universities, to easily build many different crystal structures – also huge ones. This fills an existing gap in teaching aids on inorganic chemistry, physics and crystallography. With the model and the new kits, I hope to contribute to the communication of science and the beauty of nature at all scales.
You can find more pictures and information on the model at the following:
http://worldrecord.r-krickl.com (English and German)
https://www.facebook.com/worldrecordcrystalmodel/ (English)
https://www.facebook.com/kricklrobert/ (German)
https://twitter.com/KricklRobert (English)
The main arguments that drive investment in large-science facilities are the new scientific insights that will be gained by significantly enhanced technical performance. The case for free electron lasers (FELs), for example, is made on unprecedented generation of photons with a unique time structure, which allow researchers to see inside single molecules. Similarly, snappy 'science cases' are made for both the Large Hadron Collider at CERN and the European Spallation Source in Lund, Sweden. However, with highly visible costs to run large-science facilities, university researchers, and rightly so, do challenge these commitments, with the often-heard argument of 'give me the money instead and I will spend it on real science!'. While university funding should be a priority, the real question being asked is 'Do large-science facilities provide value for making progress in science?'. This question is now becoming even more pressing as new advances provide highly impactful tools for scientific discovery, at a price that most well-funded universities can afford.
Advanced technical performance provided by large-science facilities alone is not sufficient to either justify the investment or sustain substantial long-term operational costs. The true value of these facilities is harnessed over many decades by an engaged scientific community, especially when the facility becomes an integral component of that community. That impact is clear when viewing the stream of key scientific results they have provided over the decades and the support they have contributed for breakthrough Nobel-Prize-winning work (such as work on soft-mode transitions, spin excitation in superconductors, glass transitions, magnetic monopoles, protein structures and fast dynamics). Their impact also goes beyond the scientific results alone by often developing technologies that have wide societal impact (html, capacitive displays, modern cryostats and many others).
Value is an abstract concept and hard to generalize as it varies between researchers and scientific communities. For some, it may be as simple as the opportunity for a nearby ski-trip after attending an experiment at a facility. For most, there are the added benefits of unique measurements that are not charged to your research grant. A user of a large-science facility gets a lot of added value in terms of free support; this can include software and experimental support, consumables such as liquid He, sometimes paid travel, opportunities to network and attend important seminars, cost sharing on students etc. Indeed, some universities acknowledge this added value by treating accepted beamtime proposals as grants into their departments. And, yes, these hard to come by measurements can be a career launch pad for many young scientists.
While this large-science business model of providing unique scientific capability combined with high-quality scientific and technical support has worked for many decades, it is now challenged on two fronts. The first front comes from continual technical innovation and development, which can deliver high-profile impactful science at an affordable price to most well-funded universities. Cryo-electron microscopy is one example, but others exist such as laser-ARPES (a technique usually performed at synchrotrons), magnetic imaging using Lorentz lenses in electron microscopes (a technique that can compete with experiments performed at neutron sources), quantum sensing and computing. New laboratory X-ray equipment can now routinely provide third-generation synchrotron performance. Investments in these new technologies runs at a broad but affordable price scale of 500k to 15M USD. The advantages are clear, potentially highly impactful scientific results, easy access for local researchers, unique capabilities and ability to control future scientific and technical directions. The argument that this competitive advantage is lost if everyone has access to such capabilities misses the point that the advantage often lies in timing of research, the sample examined and the skill of the researchers. The actual case to justify these investments by universities is that, if they do not invest in these powerful and affordable tools, they will not be able to attract top talent or remain scientifically competitive.
The second challenge to the facility business models comes from their own success, in the form of mission or scope creep. At facility reviews, the most hotly discussed areas after the number of beam days provided to users and the number of high-impact publications, are all value-added science support items such as data analysis, support for sample environment etc. It is natural, of course, given the position of many large-scale facilities at the nexus of scientific and technological advances, to try to drive innovation in many key areas that enable new science. Facilities also benefit from resources, engineering expertise and project management skills to drive that technological innovation. However, in order to remain competitive and add value, the potential for upward scope creep is clearly evident. This can include sample preparation and characterization laboratories, deuteration facilities, high-pressure facilities, high-performance computing infra-structure – the list grows continually. The diversity and size of scope that adds value, and is demanded by the community, is significant and facilities are stretched to their very limits to satisfy these demands.
With the technological development of affordable and impactful laboratory-based tools and their ever-growing scientific scope, large-science facilities need to review their strategies in order to continue to add value for their scientific communities. To ensure success, facilities will need to be fully cognizant of the scientific and technological developments that are taking place outside their own domain. Competitive analysis with techniques available at an affordable price to universities will be needed in order to drive priorities and new investments. New strategies to remain competitive will likely challenge some established fields that have had a long-term presence in large-scale facilities, but perhaps are best served now by other means. Creating that headroom to allow for new innovations and investment for these new strategies, is essential in order to develop new opportunities that will continue to add value to the scientific community for the next decades. What is also essential is enhancing and possibly rethinking engagement with scientific communities, perhaps even giving these communities a greater role in the value-chain of large-science facilities.
The author thanks Masa Arai and Heloisa Nunes Bordallo for critical comments.
This article was originally published in IUCrJ (2019). 6, 782–783.
The Ninth Zürich School of Crystallography: Bring Your Own Crystals returned from Tianjin, China, where the eighth school took place, to the Department of Chemistry at the University of Zürich, Switzerland, from 16 to 27 June 2019. The 20 participants (12 female) comprised 1 BSc, 1 MSc and 15 PhD students, 1 postdoc and 2 junior academics. They came from 13 countries: Brazil, Croatia, Finland, Germany, Greece, Hong Kong, India, Morocco, Portugal, Russia, Slovenia, Switzerland and Tunisia.
The central goal of the school is to equip each participant with enough knowledge of the theory and practice of X-ray diffraction and single-crystal small-molecule structure determination so that they can competently determine their own structures when they return to their home laboratory. The daily schedule is a blend of lectures, exercises and practical work.
In our experience, symmetry is a notoriously difficult topic. In addition to lectures, we use tutorials with small groups of five students and one or two tutors, which has proven to be effective.
![[ZSC-fig1]](https://www.iucr.org/__data/assets/image/0003/144759/ZSC-fig1.png)
![[ZSC-fig2]](https://www.iucr.org/__data/assets/image/0004/144760/ZSC-fig2.png)
Students with Céline Besnard (left) and Pascal Schouwink (right).
On the third day, the students worked with the crystals they had brought to the school; they selected a crystal, put it on one of the five diffractometers accessible at ETHZ and UZH, and measured and processed a dataset. The diffractometers included the modern Bruker Venture D8 and Rigaku Oxford Diffraction Synergy instruments, which are impressive in terms of speed, the availability of two radiation wavelengths and detector sensitivity.
In preparation for interpreting their own data, the students solved three example structures of varying degrees of difficulty that were designed to allow the participants to see behind the button pushing, to learn about the actual procedures going on when various operations are performed and to interpret whether or not appropriate results are obtained. Each participant then works on the dataset collected from their own sample.
In our fully equipped computer classroom, we used the Olex2 software once again this year and found it to be quite suitable in the school environment. The ease of use of Olex2 allows us to demonstrate more aspects of structure solution and refinement in a shorter time. The ever-expanding range of special tools and options in the program for easy handling of special modelling issues, such as disorder, is very useful. As usual, we had our very popular 2:1 student:tutor ratio.
Each day concluded with a short discussion where participants could express their feelings about their experience that day. All of the participants were very enthusiastic and their eagerness and dedication were maintained throughout the school. Some were just getting their feet wet in the field of crystallography, whereas others were more experienced, but all participants came away having learned something new and feeling better equipped to tackle structure determination on their own. Everyone mixed well, chatted eagerly together and became friends. When the youngest participant, Liza, had her birthday midway through the school, her companion students got her cakes and candles and sang…
On the final day, each participant sat a two-hour written exam either to obtain ECTS credit points or to self-test their knowledge.
At the end of each afternoon, after the classes and feedback session were over, the day was not yet finished. Students and tutors ate dinner together and got to know each other on a more personal level. It is not unusual for the tutors to be asked to clarify undigested course material after the meal and sometimes deep into the night.
Before returning home, all participants met for a Chinese banquet. Each participant received a certificate and a copy of Crystal Structure Refinement, a Crystallographer's Guide to SHELXL by Peter Müller, kindly donated by the IUCr and OUP.
The questionnaire filled in by the participants provided overwhelmingly positive feedback. The perennial criticism is the intensity of the school. Participants often wish for more breaks so they can digest the content better. To do so would add accommodation costs and require more time commitment from our team of dedicated tutors, so we feel people have to accept that it is an intense block course, unlike a semester course. The personal impressions of two participants are given below.
We gratefully acknowledge the generosity of the sponsors and supporters: Department of Chemistry of the University of Zürich; Swiss Society of Crystallography; Cambridge Crystallographic Data Centre; European Crystallographic Association; IUCr; Oxford University Press; Rigaku Oxford Diffraction; Dectris Ltd; Oxford Cryosystems; Bruker AXS; Hotel Coronado, Zürich; the Chemistry Platform of the Swiss Academy of Sciences and Michael Woerle for taking many photographs, some of which are in this report.
![[ZSC-fig3]](https://www.iucr.org/__data/assets/image/0005/144761/ZSC-fig3.png)
It is an honour and pleasure to pen down my experience during "The Zürich School of Crystallography 2019", which has excelled in terms of the quality of teaching, tutorial sessions, layout of the course and the venue. When I started my PhD in October 2016, I heard about this school but the deadline had already passed so unfortunately, I could not apply for it. I felt terribly sad and since then I had been waiting for the next announcement. The wait came to an end in 2019 and has been worthwhile.
Initially I was bit concerned about the duration and the efficiency of the school as usually such long-term schools or workshops fail to stay consistent throughout the mentioned time span. This school has exceeded all my expectations as it was such an incredible platform for beginners in crystallography. I was amazed with the versatility of the course module including international participants with entirely different academic backgrounds. My other major concern was how intense the course was going to be; however, small tea/coffee breaks during the day and a carefully planned schedule made everything absolutely effortless. There must be a delicate balance that has to be maintained to keep the participants interested and motivated until the end. After attending the school, my experience is that organizers have spent significant time working out the best way to arrange everything, and this made a huge success of ZSC19. The atmosphere of the university and the two students per one tutor ratio were incredible. The accommodation in the hotel is just perfect as it is so convenient and relaxing to commute.
I had never taken a course in crystallography before, but after attending this school, I feel that I would not have had more success at any other school. Having started my PhD in diffraction, I really had a hard time understanding my research problems. In fact, I lacked the vision to appreciate the beauty of symmetry and crystallography. These are somewhat difficult concepts and were thoroughly explained in several ways to us by the tutors at ZSC19 who were so passionate about teaching and sharing their experiences with the participants and very eager to answer questions at any time, participating in never-ending scientific discussions with the students – even until late in the evening!
As crystallography is a fundamental concept used in almost every scientific field, I was skeptical about the several different topics that may have little relevance to my work. However, this was not the case and I learnt a lot from all the talks. The invaluable practical sessions were excellent, especially being able to analyze the data from our own crystals as well as data that were also obtained on the instruments in our home institutions. Interacting with tutors and other participants and socializing with them was great. It was so motivating and rewarding that, at the end of a day, one can actually give his/her sincere opinions about the lectures and practical sessions as feedback.
From this course I feel that I have enhanced and refined my knowledge of crystallography and also how to implement this tool to tackle difficult research problems. This knowledge is crucial for my current position as well as in my future career, and hopefully I will be able to use and pass on this information further in the near future. The course has exposed me to one of the most beautiful disciplines and given me an appreciation for crystallography. I lacked confidence in this area before coming here. I highly recommend this course to anyone who wants to see the world of crystallography under the guidance of its pioneers. Once again, I must say, hats off to the commendable job done by the organizers. Thank you!
![[ZSC-fig4]](https://www.iucr.org/__data/assets/image/0006/144762/ZSC-fig4.png)
As an organic chemist I am always faced with the uncertainty of synthesizing the correct product. And even though there are several methods to help determine what compound you have prepared, I believe that having an X-ray structure of that compound indubitably confirms what you hold in your hand.
For those who wish to learn the theoretical background and gain practical experience of X-ray diffraction from the very beginning (how to grow your crystals) to the final touches at refining and publishing your structure, then the Zürich School of Crystallography is the best way to do it. Looking back at my experience I can honestly say I would do it again. Even though it is an intense 10-day course covering both theory and experimental work, the amount of knowledge and level of expertise presented gives you valuable experience you will never forget. It is a highly interactive school, as you get the chance to work on a diffractometer, as well as gain as much theory needed to later solve your own crystal structures. An important value the school offers is being able to work, study and debate with ten highly experienced crystallographers, who become your tutors for the whole time in Zürich. Each tutor is assigned only two participants, which makes this school a luxurious opportunity to obtain valuable knowledge. During the school the tutors are always available and willing to help you understand certain topics you find yourself struggling with. From my point of view, the friendliness and level of expertise of all the tutors truly places this school at the very top.
The motto of the Zürich School of Crystallography is “bring your own crystals”, which means you are given the opportunity to send your crystals prior to your visit, so you can work on your structure once you are there. This is especially valuable for those who struggle with solving more difficult structures. Hence, having so many experts at hand can really help you understand and solve your structure.
The school was very well organized as all the lectures and exercises were carried out smoothly. Everything is prepared before you even arrive from lecture notes, meals and coffee breaks to social events etc. Moreover, all the participants stay in the same hotel near the University of Zürich, which not only makes it convenient for getting to class on time, but also gives you the opportunity to socialize with other participants. To spend almost two weeks day and night with a group of people definitely creates new friendships that will last long after you say your goodbyes.
To be given the opportunity to be a part of the 2019 Zürich School of Crystallography not only enriched my understanding of crystallography, from which I will most definitely benefit in my professional field, but also gave me the chance to meet some amazing people who made my stay truly unforgettable.
The IUCr Newsletter (ISSN 1067-0696; coden IUC-NEB) is published electronically by the International Union of Crystallography. Feature articles, meeting announcements and reports, information on research or other items of potential interest to crystallographers may be submitted to the Editors at any time. Items will be selected for publication on the basis of suitability, content, style, timeliness and appeal.
Copyright © - All Rights Reserved - International Union of Crystallography
