CrystEngComm Blog

The latest CrystEngComm themed issue, The Cambridge Structural Database – A wealth of knowledge gained from a million structures is now online! Guest edited by Suzanna Ward, CCDC Head of Database, and Ghazala Sadiq, CCDC Senior Scientist, the issue highlights some of the many applications of the CSD in celebration of achieving one millionth crystal structure in 2019.

The collection features work by CrystEngComm Editorial Board Members Susan A. Bourne (University of Cape Town) and Aurora J. Cruz-Cabeza (University of Manchester) and covers a diverse range of topics, including MOF design, pharmaceutical manufacturing, and data mining.

Read the news article on this special issue at the CCDC website, or check out some Open Access articles from the collection below:

	Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database
Aurelia Li, Rocio Bueno-Perez,  Seth Wiggin and David Fairen-Jimenez
		CrystEngComm, 2020,22, 7152-7161 10.1039/D0CE00299B A tutorial review for mining the ever growing number of metal–organic frameworks data in the Cambridge Structural Database, for MOF scientists of all backgrounds.
	Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq and R. J. Davey
		CrystEngComm, 2020,22, 7447-7459 10.1039/D0CE00970A Using crystallography to search for nucleation pathways: α and β polymorphs of p-aminobenzoic acid.
	From structure to crystallisation and pharmaceutical manufacturing: the CSD in CMAC workflows
Lauren E. Hatcher, Ayrton J. Burgess, Pollyanna Payne and Chick C. Wilson
		CrystEngComm, 2020,22, 7475-7489 10.1039/D0CE00898B Two workflows are presented that are relevant to the design and construction of end-to-end pharmaceutical manufacturing processes.

See the full collection here.

Submit your research or reviews on crystal engineering to CrystEngComm – see our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

The 2^nd International Conference on Crystal Engineering: From molecule to crystals was held virtually on Friday June 19^th– Saturday June 20^th 2020. This conference series started in India in 2019 with the aim of bringing the Crystal Engineering community together, to discuss both the fundamental concepts and the latest developments in the field. The conference was comprised of invited lectures, short lectures and poster presentations.

CrystEngComm sponsored three poster prizes at this year’s meeting and they were awarded to:

Remya Ramakrishnan, IISER Trivandrum, for the poster entitled: Anomalous Halogen−Halogen Interaction Assists Radial Chromophoric Assembly	Shailabh Tewari, IIT Delhi, India for the poster entitled: Engineering Multidimensional Structures Based on Anderson-Evans Cluster – Inorganic Molecular Ruby	Amit Mondal, IISER Kolkata for the poster entitled: Metal-like Ductility and Malleability in Organic Plastic Crystals

 The winners all received a journal certificate and a cash prize.

CrystEngComm sends warmest congratulations to the winners!

Rahul Banerjee, an Associate Editor of CrystEngComm, was recently awarded the Shanti Swarup Bhatnagar Prize for Science and Technology by the Council of Scientific & Industrial Research (CSIR) India. The award, named after the first director-general of the CSIR, is given annually to 8-10 researchers up to the age of 45 for notable and outstanding research in one of seven disciplines. Rahul, who is based at the Indian Institute of Science Education and Research (IISER), Kolkata, was awarded the prize in the field of Chemical Sciences for his work on structural chemistry with applications in hydrogen storage and carbon capture.

Rahul recently guest edited a CrystEngComm themed issue on Covalent organic frameworks and organic cage structures, along with Neil R. Champness.

The whole team here at CrystEngComm would like to offer a huge congratulations to our colleague Rahul for this immense achievement!

This past July the 5^th European Crystallographic School (ECS5) was held in Stellenbosch, South Africa. The event is aimed at providing young researchers with a comprehensive overview of all aspects of crystallography. An international selection of lectures covered a diverse range of topics ranging from fundamentals such as point groups and space groups to applications of the technique in biology and materials science. 

The school was a huge success, attracting over 60 participants from 10 countries across Europe and Africa. CrystEngComm was pleased to support the event by providing the participants with free subscriptions to the journal, as well as book vouchers which were awarded for active participation. The winners were Jacky Bouanga Boudiombo (University of Cape Town) and Siyabonga Hulushe (Rhodes University), with honourable mentions going to Aleix Tarrés Solé (CSIC), Stanley Manzini (Sasol Group Technology) and Marco Bardini (University of Cape Town).

	Active participants, from left to right  – Aleix Tarrés Solé, Marco Bardini, Siyabonga Hulushe, Jacky Bouanga Boudiombo and Stanley Manzini

CrystEngComm offers sincere congratulations to the winners and would like to wish all participants the best in their future research.

This August the 2nd Southeast Asian Conference on Crystal Engineering (SEACCE-2) was held at Sunway University, Malaysia.

Hosted by Professor Edward R.T. Tiekink, Head the Research Centre for Crystalline Materials at Sunway, the event aims to bring together researchers from Southeast Asian Nations, along with China and India, to discuss recent advances from across the fields of crystallography, crystal engineering, supramolecular chemistry, and more! Over 100 delegates participated in the activities with good representation from Thailand, India, The People’s Republic of China, Singapore, Indonesia, Pakistan, Bangladesh and hosts Malaysia. Featuring internationally renowned keynote speakers Gautam Desiraju, Chen Xiao-Ming and Jagadese J. Vittal as well as submitted talks and poster presentations, the conference gave emerging investigators and students to network with some of the leaders in the field. 

CrystEngComm was pleased to support the event by offering awards for outstanding flash poster talks. The presenters were challenged to communicate and highlight the significance of their research effectively in three minutes using only a single static slide.

The winners of this challenging task were:

		Cao Chenchen Sun Yat-Sen University (People’s Republic of China) Linker Installation to Constructs a Bifunctional Metal-Organic Framework as Heterogeneous Catalyst for Stepwise Organic Transformations
		Dr Suman Bhattacharya University of Limerick (Republic of Ireland) Temperature-dependent Phase Switching in a 2D Layered MOF
		Bibhuti Bhusan Rath National University of Singapore (Singapore) Structural Transformation of Photoreactive Helical Coordination Polymers to Two Dimensional Structures
		Dr Mark Lee Wun Fui Universiti Kebangsaan Malaysia (Malaysia) Supramolecular Assembly of Rhenium(I) Complexes Mediated by Ligand Planarity via Interplay of Substituents

All prizes were presented by conference Chairman Edward Tiekink, the winners recieved a journal certificate and free subscription.

CrystEngComm and the RSC offer a hearty congratulations to all poster prize winners! 

This July saw the occasion of The 68th Conference of Japan Society of Coordination Chemistry (JSCC), held in Sendai. The event was a great success, featuring over 200 talks in both English and Japanese spread over six sessions as well as almost 300 posters.

CrystEngComm‘s Deputy Editor, Mike Andrews, and the RSC’s Editorial Development Manager for Japan, Hiromitsu Urakami, were on-hand to award poster prizes for the best student poster presentations.

		The CrystEngComm award went to Tomohiro Fujimoto of Osaka University, for his poster:  オスミウム錯体を触媒とするアルケンの1,2-アミノアルコール化反応における反応活性種の同定と反応性 (Identification and Reactivity of Active Species in the 1,2-Aminohydroxylation of Alkenes Catalyzed by an Osmium Complex) Tomohiro Fujimoto (right) receiving his award from Mike Andrews (left)
		The Dalton Transactions Award went to Yuta Ohtsubo of Kyushu University, for his poster:  多孔性金属錯体を利用した水素分子の核スピン変換の促進 (Promotion of nuclear spin conversion of molecular hydrogen using a porous metal complex) Yuto Ohtsubo (right) receiving his award from Mike Andrews (centre) and Hiro Urakami (left)
		The Inorganic Chemistry Frontiers award went to Aoyama Tomokazu of Tokyo Metropolitan University for his poster: 水素生成を目指した新規水溶性超分子システムの調製と触媒機能 (Preparation and catalytic activity of a novel water-soluble supramolecular system aimed at hydrogen production) Aoyama Tomokazu (right) receiving his award from Mike Andrews (centre) and Hiro Urakami (left)

The poster prize winners received a journal certificate and a colour changing RSC mug!

The RSC offers a hearty congratulations to prize winners at the JSCC!

This July saw the occasion of the 68th annual meeting of the American Crystallographers Association, held in Toronto. The event draws crystallographers and professionals in related fields from both academia and industry and features a packed schedule, including world-renowned keynote speakers. The CrystEngComm poster prize was awarded to Aristyo Soecipto, for his poster “Chiral Segregation of Space by Anionic Assemblies found in Tartramide-based Spiroborate Salts.“

Aristyo works in the group of Professor Ian D. Williams at the Hong Kong University of Science and Technology. CrystEngComm would like offer a hearty congratulations to Aristyo for his excellent poster presentation!

This month saw the occasion of the 3rd International Symposium on Halogen Bonding, held in Greenville, South Carolina and chaired by Professor Bill Pennington (Clemson University). The event was a huge success, attracting over 90 participants from 21 countries, who came to discuss the latest developments in this exciting field of crystal engineering. Covering topics ranging from fundamentals like the refinement of the σ- and π-hole model to applications in fields such as pharmaceuticals, catalysis, and functional materials, the discussions were broad and vibrant – in part due to a strong showing of early career researchers. Three such promising academics presented in a special Rising Stars session, which CrystEngComm was pleased to support.  

Presenting in this session was (pictured, left-to-right) Rafael Nunes of the University of Lisbon, Professor Davita L. Watkins of the University of Mississippi, and Dr Filip Topic of McGill University, they each received discounted registration and a personal invitation to submit to CrystEngComm.

Immediately prior to the symposium was a satellite workshop on the IUPAC project to characterize chalcogen, pnictogen, and tetrel bonds – analogous interactions in which Group 14-16 element act as the electrophilic sites. Organized and Chaired by Professor Giuseppe Resnati (Politecnico Milano), the workshop featured a lively poster session and the RSC provided awards for two of the researchers presenting their work. The CrystEngComm prize went to Patrick Wonner of Ruhr-University-Bochum for his poster entitled “Carbon-halogen Bond Activation by Selenium-Based Chalcogen Bonding“, while the NJC prize went to Asia Marie Riel of Université de Rennes for her poster entitled “Isolated and Expanded Chalcogen Bond Halide Networks” (both pictured below).

	Left-to-Right: Giuseppe Resnati (Chair of IUPAC Workshop), Khadijatul Kobra (winner of AICIng poster prize), Patrick M.J. Szell (winner of ACS poster prize), Asia Marie Riel (winner of RSC NJC poster prize), Patrick Wonner (winner of RSC CrystEngComm poster prize), Alex Elmi (winner of Springer poster prize), and Bill Pennington (Chair of ISXB-3).

CrystEngComm offers a huge congratulations to all Rising Stars and poster prize winners!

The capability of the natural environment to absorb the waste products of human enterprise and industry is being put under great strain by the growth in the world’s population and economy. Environmental remediation – the decontamination of soil, air, and water – and waste stream treatment are of the highest priority.

From carbon dioxide capture by MOFs and other porous materials, to the photocatalytic degradation of organic pollutants by crystalline nanomaterials, our new post-publication collection showcases recent work that demonstrates how Crystal Engineering is being applied to solve one of humanity’s most pressing challenges.

Here are a selection of the articles and ‘Highlight’ reviews included in the collection:

Articles

A novel methoxy-decorated metal–organic framework exhibiting high acetylene and carbon dioxide storage capacities

Xing Duan, Yuanjing Cui, Yu Yang and Guodong Qian

CrystEngComm, 2017,19,  1464-1469 10.1039/C6CE02291J A new microporous metal–organic framework with optimized pore space and open metal sites has been realized, exhibiting high acetylene and carbon dioxide storage capacities.

Capture of volatile iodine by newly prepared and characterized non-porous [CuI]_n-based coordination polymers

Abbas Tarassoli, Valiollah Nobakht, Elham Baladi, Lucia Carlucci and Davide M. Proserpio 

CrystEngComm, 2017,19, 6116-6126 10.1039/C7CE01193H Four new non-porous copper(I) iodide coordination polymers have been synthesized and demonstrate volatile iodine capture with simultaneous fluorescence quenching.

Luminescent sensing and photocatalytic degradation properties of an uncommon (4,5,5)-connected 3D MOF based on 3,5-di(3′,5′-dicarboxylphenyl)benzoic acid

Jun-Cheng Jin, Xi-Ren Wu, Zhi-Dong Luo, Fang-Yuan Deng, Jian-Qiang Liu, Amita Singh and Abhinav Kumar  

CrystEngComm, 2017,19, 4368-4377  10.1039/C7CE01012E An uncommon microporous MOF 1 used as fluorescent chemosensor for NACs and as photocatalyst.

Highlights

Metal–organic frameworks with Lewis acidity: synthesis, characterization, and catalytic applications

Zhigang Hu and Dan Zhao

Hierarchically structured magnesium based oxides: synthesis strategies and applications in organic pollutant remediation

Lekha Sharma and Rita Kakkar

Hollow Cu_xO (x = 2, 1) micro/nanostructures: synthesis, fundamental properties and applications

Shaodong Sun, Qing Yang, Shuhua Liang and Zhimao Yang

See the full collection here.

Submit your research or reviews on crystal engineering of materials for environmental applications to CrystEngComm – see our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

We are excited to announce that Pierangelo Metrangolo (Politecnico di Milano) has been appointed as the new Chair of the CrystEngComm Editorial Board!

Pierangelo Metrangolo has been a full professor at Politecnico di Milano since 2011 and a Visiting Professor at VTT Technical Research Centre of Finland since 2011 and Aalto University, Finland, since 2015. He has published over 200 peer-reviewed studies, contributed 9 book chapters, and holds 11 patents. He has been awarded the “G. Ciamician” medal of the Division of Organic Chemistry of the Italian Chemical Society (2005) and the Journals Grant Award of the Royal Society of Chemistry (2005). His research interests include supramolecular chemistry, halogen bonding, fluorine chemistry, and bio-nanomaterials. He is currently a Titular Member of the Physical and Biophysical Chemistry Division of the IUPAC and Since 2013 he has been the holder of an European Research Council grant for the project “FOLDHALO – Folding with Halogen Bonding”.

When asked about the future of the crystal engineering field and the role of CrystEngComm, Pierangelo had this to say:

Pierangelo has been an Editorial Board member of CrystEngComm since 2013 and we’re delighted he has agreed to become our new Chair! He takes over from Professor Leonard MacGillivray, who has led the journal since 2011 and will continue with the journal as an Advisory Board member. We would like to thank Professor MacGillivray for his work on the journal and welcome Pierangelo as our new Chair!

Editor’s Choice: Read some of Pierangelo Metrangolo’s selections of CrystEngComm articles

Article Type: Paper DOI: 10.1039/c6ce02421a Citation: CrystEngComm, 2017,19, 246-255 Oxidation of magnetite nanoparticles is dependent on Fe2+ ions migrating from core to surface and influences interactions with the environment.

“Superparamagnetic iron oxide nanoparticles, i.e., magnetite (Fe₃O₄) and maghemite (γ-Fe₂O₃), are industrially used as adsorbents in separation processes, enzyme immobilization, biomedicine, and catalysis, among other applications. However, the synthetic conditions but also the environment where the particles are used, greatly limit their practical application due to their sensitivity to oxygen, which may alter both their distinct magnetic properties and particle size. Berensmeier and co-workers have thoroughly investigated the oxidation of magnetite nanoparticles under mild and harsh oxidation conditions. They demonstrated that the charge and surface reactivity can be affected by the different oxidation methods and the irreversible adsorption of acid molecules.”

Article Type: Paper DOI: 10.1039/c6ce02314b Citation: CrystEngComm, 2017,19, 1165-1171 Anion-exchange in CsPbBr3 nanocrystals using zinc halogenide salts could spread their emission spectra covering the whole visible spectral region.

“Colloidal halide perovskite nanocrystals (NCs) are intensively studied for their excellent optical and opto-electronic properties. In particular, CsPbX₃ NCs are excellent materials for next generation solar cells and LEDs. Importantly, changing halide combinations may result in NC photoluminescence (PL) fine tuning over the entire visible spectral region. Jiang and co-workers have discovered that zinc halogenide (ZnX₂) is a very convenient halide source for anion exchange. The exchange proceeds at room temperature within seconds (for Br to I) and tens of seconds (for Br to Cl) and allow to extend the NC PL spectra to the near-violet region and the red region. Their results represent a further step towards CsPbX₃ NCs commercialization.”

MOF catalysts in biomass upgrading towards value-added fine chemicals

Annika Herbst and Christoph Janiak

Article Type: Highlight DOI: 10.1039/c6ce01782g Citation: CrystEngComm, 2017, 19, 4092-4117 The development of new synthetic routes from biomass sources towards already existing molecules, which are then called bio-based molecules, or the transformation of biomass into new building blocks and materials will be of great impact. This review presents a critical comparison between MOFs and other catalysts (e.g. zeolites) for biomass transformation.

“Upgrading biomass into fuel and fine chemicals may reduce the dependence on fossil fuels. Metal Organic Frameworks (MOFs) were introduced as catalysts for biomass valorization only about five years ago, as efficient alternative to zeolites. Janiak and coworkers have reported a critical comparison between MOFs and zeolites for biomass transformation and valorization to platform chemicals. It was shown that MOFs may display a similar or better activity in selected reactions than heterogeneous catalysts such as zeolites or metal oxides. In particular, their high synthetic and structural tunability especially distinguish MOFs from zeolites and metal oxides and are worthy of further development to enable new catalytic pathways to sustainable fine chemicals.”

Modular assembly of porous organic cage crystals: isoreticular quasiracemates and ternary co-crystal

Srinu Tothadi, Marc A. Little, Tom Hasell, Michael E. Briggs, Samantha Y. Chong, Ming Liu and Andrew I. Cooper

Article Type: Paper DOI: 10.1039/c7ce00783c Citation: CrystEngComm, 2017, 19, 4933-4941 Co-crystallisation of helically chiral porous organic cage molecules has enabled the formation of isoreticular quasiracemates and a rare porous organic ternary co-crystal.

“Porous organic cages are shape persistent molecules with intrinsic cavities that accommodate guest molecules. The accessibility of the cavity is dictated by the dimensions of the cage window, but also determined by how the cages pack in the solid state. Therefore, not only the chemical structure of the cage but also their crystal packing may determine their function. Cooper and co-workers have described a general strategy for controlling cage to cage co-crystal assembly using chiral recognition. They were also able to  prepare a rare ternary cage co-crystal.”

The next dimension of structural science communication: simple 3D printing directly from a crystal structure

Peter A. Wood, Amy A. Sarjeant, Ian J. Bruno, Clare F. Macrae, Helen E. Maynard-Casely and Matthew Towler

Article Type: Paper DOI: 10.1039/c6ce02412b Citation: CrystEngComm, 2017, 19, 690-698 Here we illustrate how to easily produce 3D printable model files from any standard structural model using the freely available visualisation program Mercury.

“3D printing is now readily accessible to anyone without any effort beyond the generation of a 3D model file. 3D printing of physical models directly from accurate experimental outputs has the potential to produce models of any type of chemistry. This is important in science, because there is evidence that a large proportion of the population learn more effectively when presented with physical 3D models, rather than virtual 3D or 2D representations in books or on screens. Wood and co-workers have reported for the first time that 3D models can be easily 3D printed from any standard structural model file using the well-known, freely available structure visualization program, Mercury. Their approach may profoundly impact the way structural chemistry is communicated to society.”

Submit your research or reviews to CrystEngComm – see our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.