Archive for the ‘News’ Category

Happy Christmas from CrystEngComm!

It has been an exciting year at CrystEngComm, as you’ll see with a few of the highlights we’ve picked out for you in this Christmas inspired post. There were our themed issues ‘Crystal Growth’, ‘Reactions in molecular solids and host–guest systems’, ‘Dynamic behaviour and reactivity in crystalline solids’, the online themed issue ‘Fluorine Chemistry’ and the themed issue on ‘2D Crystal Engineering’. These specialised topics between them saw the publication of over 100 articles in these exciting research areas and we owe many thanks to the authors and editors who helped make these issues the success they were.

At various conferences across the globe we awarded young crystal engineers prizes for their work including at the ‘Midwest Organic Solid-State Chemistry Symposium XXI’, USA, ‘IUCr Madrid 2011’, Spain and ‘ICCOSS XX’, India, well done to those and all the other 2011 CrystEngComm prize winners!

In May there was the opening of the CrystEngComm editorial office in China and Professor Shu-Hong Yu was appointed Associate Editor. Also this summer Nicola Pinna joined the Editorial Board. Dan Shechtman gave an insightful interview in October which is still available to read on the blog, as well several other interviews from our board members and authors. Also with Christmas looming  make sure you check out December’s Crystal Clear, which looks very much like a crystal Christmas Tree!

It’s difficult to cover the entire year in one blog post so feel free to browse the CrystEngComm blog and facebook page or keep up to date with events real time by following us on twitter or signing up to e-alerts

A very Merry Christmas and Happy New Year from all of us at CrystEngComm

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500,000 structures and counting!

Solid form informatics is the use of knowledge-based techniques to evaluate and analyse structures, as well as to predict properties. Identifying solid forms of drugs with suitable physiochemical properties and reducing the late-stage appearance of additional drug forms are very attractive financial prospects for the pharmaceutical industry. Solid form informatics study of Lamotrigine, a pharmaceutical crystal structure

In this CrystEngComm advance article, Peter Galek and colleagues at the Cambridge Crystallographic Data Centre use a series of tools available in the Cambridge Structural Database System to analyse the 500,000th structure, deposited by Sridhar and Ravikumar (CSD Reference Code: EFEMUX01). Lamotrigine is an approved drug (marketed in the US as Lamictal) for the treatment of bipolar disorder, with considerable anticonvulsant activity.

By using a comprehensive series of molecular, intermolecular and supramolecular analyses, methylparaben is identified as the optimal candidate from five pharmaceutically acceptable co-formers for lamotrigine. This correlates well with experimental data previously published by Miranda Cheney and colleagues, confirming the team’s prioritisation of potential conformer candidates for lamotrigine through detailed assessment of shape complementarity and hydrogen bond propensity.

Read the full article to find out more…

One in half a million: a solid form informatics study of a pharmaceutical crystal structure
Peter T. A. Galek, Elna Pidcock, Peter A. Wood, Ian J. Bruno and Colin R. Groom
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06362J

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Top ten most accessed articles in October

This month sees the following articles in CrystEngComm that are in the top ten most accessed:-

The self-assembly of single-walled metal–organic nanotubes constructed from CuCl2 chains and ditetrazoles 
Bing Li, Shun-Wei Chen, Zheng Chen, Jie Chen, Jian-Zhong Guo and Li Liu 
CrystEngComm, 2011, 13, 6610-6612 DOI: 10.1039/C1CE05921A  

Metal ion modulation of polycatenation networks constructed by mixed rigid and flexible bridging ligands 
Xiao-Ning Cheng, Wei-Xiong Zhang and Xiao-Ming Chen 
CrystEngComm, 2011, 13, 6613-6615 DOI: 10.1039/C1CE05933E

The synthesis, structures and reactions of zinc and cobalt metal–organic frameworks incorporating an alkyne-based dicarboxylate linker 
Andrew D. Burrows, Laura C. Fisher, David Hodgson, Mary F. Mahon, Naomi F. Cessford, Tina Düren, Christopher Richardson and Sean P. Rigby 
CrystEngComm, 2012, Advance Article DOI: 10.1039/C1CE06044A  

An unprecedented (4,24)-connected metal–organic framework sustained by nanosized Ag12 cuboctahedral node 
Di Sun, Yun-Hua Li, Shu-Ting Wu, Hong-Jun Hao, Fu-Jing Liu, Rong-Bin Huang and Lan-Sun Zheng 
CrystEngComm, 2011, 13, 7311-7315 DOI: 10.1039/C1CE05672G  

Study of a hydrothermal reaction system of copper, imidazole and polyoxometalates: selective assembly of a 3D porous metal–organic pseudo-rotaxane framework and encapsulation of polyoxometalate clusters 
Hai-jun Pang, Hui-yuan Ma, Jun Peng, Chun-jing Zhang, Peng-peng Zhang and Zhong-min Su 
CrystEngComm, 2011, 13, 7079-7085 DOI: 10.1039/C1CE05648D  

An unprecedented twofold interpenetrated layered metal–organic framework with a MoS2-H topology 
Lalit Rajput, Seunghee Hong, Xinfang Liu, Minhak Oh, Dongwook Kim and Myoung Soo Lah 
CrystEngComm, 2011, 13, 6926-6929 DOI: 10.1039/C1CE06038D  

Structural diversity and fluorescent properties of Zn(ii)/Cd(ii) coordination polymers with a versatile tecton 2-(carboxymethoxy)benzoic acid and N-donor co-ligands 
Cai Li, Dong-Sheng Li, Jun Zhao, Yi-Qing Mou, Kun Zou, Shu-Zhang Xiao and Miao Du 
CrystEngComm, 2011, 13, 6601-6609 DOI: 10.1039/C1CE05896G  

Seed-mediated synthesis of polyhedral 50-facet Cu2O architectures 
Shaodong Sun, Dongchu Deng, Chuncai Kong, Yang Gao, Shengchun Yang, Xiaoping Song, Bingjun Ding and Zhimao Yang 
CrystEngComm, 2011, 13, 5993-5997 DOI: 10.1039/C1CE05243H  

A series of coordination polymers based on 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid and structurally related N-donor ligands: syntheses, structures and properties 
Wei-Qiu Kan, Jian-Fang Ma, Bo Liu and Jin Yang 
CrystEngComm, 2012, Advance Article DOI: 10.1039/C1CE05877K

Zinc(ii) coordination polymers with pseudopeptidic ligands 
Vicente Martí-Centelles, D. Krishna Kumar, Andrew J. P. White, Santiago V. Luis and Ramon Vilar 
CrystEngComm, 2011, 13, 6997-7008 DOI: 10.1039/C1CE05872J  

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to CrystEngComm? Then why not submit to us today  or alternatively email us your suggestions.

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Call for papers: Ionic Liquids Themed Issue

We are pleased to announce an upcoming themed issue focussing on ionic liquids, with guest editors Mark Muldoon, Peter Nockemann and Cristina Lagunas-Castedo based at Queen’s University, Belfast. It is our pleasure to invite you to contribute to this themed issue.

The unique physical and chemical properties of ionic liquids as solvents and the potential to tune and control these properties by selecting the appropriate cations and anions, make ionic liquids remarkably versatile for many applications. Recent publications demonstrate their increasing impact on crystal engineering, on materials and nanoscale synthesis, as well as for crystallisation processes.

Contributions in both experimental and theoretical aspects are most welcome. Ideally, contributions should be within the scope of a) the use of ionic liquids as solvents for crystallisation processes; b) ionic liquids for the synthesis of nanocrystalline materials and porous materials; c) the use of ionic liquids for co-crystallisation or crystal structures of ionic liquid salts (including pharmaceutically relevant compounds and metal-containing ionic liquids); d) theoretical studies (for example understanding solid/liquid phase transitions).

How to submit?

All types of manuscript, Communications, Full Papers and Highlights will be considered for publication. We aim to publish this themed issue in late summer 2012 and therefore would like to receive manuscripts by 8th February 2012. The manuscript should be prepared according to the format for regular articles and should be submitted via our online system. All invited manuscripts will be subjected to the normal refereeing procedure.

Deadline for Submission: 8th February 2012

Please indicate on submission that your manuscript is intended for this themed issue and direct any questions to the CrystEngComm Editorial Office.

We invite you to also check out previous themed issues featuring in CrystEngComm. Read them here now.

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BiMo and Ti oxide nanofibers with enhanced photocatalytic activity

The reknowned capabilities of TiO2-based materials in photocatalytic oxidation of organic pollutants and in photoelectrochemical conversion of solar energy are inherently limited by the poor quantum efficiency of titanium. Research in this area is targeting improved generation and separation of photoinduced electron-hole pairs in TiO2 in order to enhance photocatalytic activity.

In this CrystEngComm Advance Article, Mingyi Zhang and colleagues at the Northeast Normal University in Changchun, China, report the synthesis and characterisation of a series of Bi2MoO6 nanostructures grown on TiO2 nanofibers. These hierarchical heterostructures demonstrate improved photocatalytic activity due to the narrow band gap energy of Bi2MoO6 which be easily excited by visible light to induce the generation of photoelectrons and holes.

The novel synthetic route to these nanofibers combines both the electrospinning technique and the solvothermal method in order to tune the coverage density and morphology of the nanostructured Bi2MoO6. The hierarchical heterostructures exhibited a high visible light photocatalytic behaviour for the decomposition of Rhodamine B, indicating potential applications of these nanofibers in wastewater treatment.

Find out more about these Bi2MoO6/TiO2 nanofibers in this CrystEngComm Advance Article.

One-dimensional Bi2MoO6/TiO2 hierarchical heterostructures with enhanced photocatalytic activity
Mingyi Zhang, Changlu Shao, Jingbo Mu, Zhenyi Zhang, Zengcai Guo, Peng Zhang and Yichun Liu
CrystEngComm, 2012, DOI:10.1039/C1CE05974B

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Interview: Nobel prizewinner Dan Shechtman

Dan Shechtman copyright Technion

Professor Dan Shechtman holds the Philips Tobias chair of Materials Science at Technion – Israel Institute of Technology. Prof. Shechtman was an NRC fellow at the aerospace Research Laboratories at Wright Patterson AFB, Ohio, where he studied for three years the microstructure and physical metallurgy of titanium aluminides. In 1975 he joined the department of materials engineering at Technion. In 1981-1983 he was on sabbatical at the Johns Hopkins University, where he studied rapidly solidified aluminum transition metal alloys (joint program with NBS). During this study he discovered the Icosahedral Phase which opened the new field of quasiperiodic crystals. In 1992-1994 he was on sabbatical at NIST, where he studied the effect of the defect structure of CVD diamond on its growth and properties. For the past 6 years he has also been a part time faculty member of Iowa State University. He recently won the Nobel Prize in Chemistry 2011 for his discovery of quasicrystals.

What achievement are you most proud of?
The whole thing. I have opened a door to something new in crystallography, and many crystallographers came in through it, resulting in a paradigm shift. Many believed, many did not, and so it was a battle of minds for ten years.
In 1982, I was alone, and couldn’t explain my results. In 1984, I returned to Technion, where my colleague Ilan Blech was the first to believe in my findings, and helped by elucidating the structure and building a model to explain this phenomenon. We submitted this in 1984 to the Journal of Applied Physics, but it was rejected, and we finally managed to publish it in Metallurgical and Materials Transactions more than half a year later. In the meantime, John Cahn (my colleague at NIST) and the French crystallographer Denis Gratias became involved with the project, and we submitted a short paper to Physical Review Letters based on my original results from day one. In the period that followed, many scientists accepted quasicrystals, but there were still many people who rejected the idea, including the International Union of Crystallography (IUCr). They wanted single crystal X-ray diffraction results to definitively confirm the existence of quasicrystals.
Between 1984 and 1987 many attempts were made to grow crystals big enough for single crystal X-ray diffraction, and two groups in Japan and France achieved it. I presented these results at the 14th IUCr Congress in Perth, Australia, and the crystallographic community finally said ‘OK Danny, now you are talking!’ and they established a committee to redefine crystals. This was very meaningful, as it demonstrated that the community could be open to new discoveries.

What drove you to stand by your results, even though you knew many people would challenge them?
Most of the people in my close environment who knew didn’t believe and were very negative about my findings, and some were even negative towards me. Some of my colleagues at NIST, where I was on sabbatical, were more subjective. My host John Cahn told me: ‘Danny, this material is telling us something, and I challenge you to find out what it is.’

I am my own worst critic. I tried everything necessary in order to convince myself that I knew what it was not. No one had a better explanation. I remember the discovery date well, April 8 1982.

Electron diffraction played a fundamental role in the discovery of quasicrystals, and it is still a growing field. What are your thoughts on electron diffraction?
Electron diffraction is a wonderful tool, and nowdays it can be a wonderful crystallographic tool. Before electron diffraction was not as precise, but now using convergent beam electron diffraction we can determine with precision the structure of tiny crystals. Electron diffraction is the tool for discovery.

What projects are you working on at the moment?
I am looking at a range of materials, such as the B2 materials which are intermetallics. There are B2 materials which are very brittle, but we are working on some which are very ductile. We are now working mostly with Mg alloys for various applications, such as biodegradable and biocompatible implants and as antibacterial materials to fight bacterial infections.

What will be the next big breakthrough?
Nobody knows! Great discoveries are stumbled on. If you are clever enough you will work hard on a problem and elucidate the answer.

Do you have any advice for young scientists?
Be an expert in something, regardless of what it is. I was good at electron microscopy, but you can be good at X-ray diffraction, synthetic chemistry etc. Read everything, familiarise yourself with the instrumentation and methodology so that when you see something different, you will realise and know that it is different, rather than thinking it is an anomaly or an error.

Find out more about Dan Shechtman on his webpage at Technion Institute of Technology. You might also be interested in reading more in my recent blog on Professor Shechtman’s Nobel Prize.

Why not check out Chemistry World’s recent story on this year’s award too!

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Top ten most accessed articles in September

This month sees the following articles in CrystEngComm that are in the top ten most accessed:-

Three porous metal–organic frameworks based on an azobenzenetricarboxylate ligand: synthesis, structures, and magnetic properties 
Miao Meng, Di-Chang Zhong and Tong-Bu Lu 
CrystEngComm, 2011, Advance Article DOI: 10.1039/C1CE05817G

Coordination assemblies of Co ii /Ni ii /Mn ii /Zn ii with 1,1′-biphenyl-2,2′-dicarboxylic acid and three positional isomeric ligands: structural diversity and properties 
Fu-Ping Huang, He-Dong Bian, Qing Yu, Jin-Lei Tian, Hong Liang, Shi-Ping Yan, Dai-Zheng Liao and Peng Cheng 
CrystEngComm, 2011, 13, 6538-6548 DOI: 10.1039/C1CE05562C

Post-deposition annealing control of phase and texture for the sputtered MoO3 films 
Wei-Che Chang, Xiaoding Qi, Jui-Chao Kuo, Shih-chin Lee, Sio-Kei Ng and Delphic Chen 
CrystEngComm, 2011, 13, 5125-5132 DOI: 10.1039/C1CE05214D  

One-pot self-assembly of flower-like Cu2S structures with near-infrared photoluminescent properties 
Na Li, Xiaoling Zhang, Shutang Chen, Wen Yang, Huaizhi Kang and Weihong Tan 
CrystEngComm, 2011, 13, 6549-6554 DOI: 10.1039/C1CE05603D  

Two azido-bridged copper(ii) coordination polymers with isonicotinate-N-oxide and picolinate-N-oxide acting as co-ligands 
Qian Gao, Ya-Bo Xie, Melissa Thorstad, Ji-Hong Sun, Yue Cui and Hong-Cai Zhou 
CrystEngComm, 2011, Advance Article DOI: 10.1039/C0CE00914H  

Synthesis, structural characterization and properties of Ag(i)-complexes based on double-armed 1,3,4-oxadiazole bridging ligands 
Gui-Ge Hou, Yan Wu, Jian-Ping Ma and Yu-Bin Dong 
CrystEngComm, 2011, Advance Article DOI: 10.1039/C1CE05718A 

Topological variability of Zn(ii) and Co(ii) 3D coordination polymers obtained through solvothermal in situ disulfide cleavage 
Yang Bu, Feilong Jiang, Shuquan Zhang, Jie Ma, Xingjun Li and Maochun Hong 
CrystEngComm, 2011, 13, 6323-6326 DOI: 10.1039/C1CE05592E  

A hydrogen bonded cocrystal with an unusual interweaving between the adjacent triple-helices 
Amit Delori and William Jones 
CrystEngComm, 2011, 13, 6315-6318 DOI: 10.1039/C1CE05534H  

Packing incentives and a reliable N–HN–pyridine synthon in co-crystallization of bipyridines with two agrochemical actives
Elisa Nauha, Erkki Kolehmainen and Maija Nissinen 
CrystEngComm, 2011, 13, 6531-6537 DOI: 10.1039/C1CE05730H  

Synthesis of mono-dispersed m-BiVO4 octahedral nano-crystals with enhanced visible light photocatalytic properties 
Mandi Han, Xiaofeng Chen, Ting Sun, Ooi Kiang Tan and Man Siu Tse 
CrystEngComm, 2011, Advance Article DOI: 10.1039/C1CE05539A  

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to CrystEngComm? Then why not submit to us today or alternatively email us  your suggestions.

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October Crystal Clear: Fifty Faces

A crystal with 50, yes 50!, facets features in this month’s Crystal Clear. The image was created by Zhimao Yang and colleagues at Xi’an Jiaotong University, Xi’an in China from their work in a paper in Issue 20 of CrystEngComm.

The group made these highly symmetric polyhedral 50-facet structures using Cu2O via a facile seed-mediated solution phase route. The formation of these polyhedral architectures provides us with a great opportunity to understand the fundamental significance of high-index facets, in catalytic applications for example.

Looks a bit like a jade bead to me – perhaps there is a possibility of a pretty nanonecklace here if this group can string them together!

Read the full article for FREE to find out more…
Seed-mediated synthesis of polyhedral 50-facet Cu2O architectures
Shaodong Sun, Dongchu Deng, Chuncai Kong, Yang Gao, Shengchun Yang, Xiaoping Song, Bingjun Ding and Zhimao Yang
CrystEngComm, 2011, 13, 5993-5997 DOI: 10.1039/C1CE05243H

Keep up to date with the latest news and research in solid-state and crystalline materials: sign up to the CrystEngComm e-alert,  follow us on Twitter, and like us on Facebook.

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Nobel Prize in Chemistry 2011 for the discovery of quasicrystals

The Royal Swedish Academy of Sciences has awarded the Nobel Prize in Chemistry for 2011 to Dan Shechtman from Technion – Israel Institute of Technology, Haifa, Israel “for the discovery of quasicrystals”. His discovery of a ten-fold diffraction pattern from the rapidly cooled alloys of Al with 10—14 at. % Mn, Fe, or Cr in 1982 fundamentally altered how scientists conceive of solid matter. At first Shechtman didn’t believe the atoms in his crystal were packed in a pattern that could not be repeated, as aperiodicity was forbidden. However he realised that the image he saw in his electron microscope was correct and what he had learnt was wrong, standing by his very controversial discovery to the point of being asked to leave his research group.

In 1984, along with Ilan Blech, John Cahn, and Denias Gratia, Shechtman finally had the opportunity to publish his data, reporting a crystal with “long-range orientational order, but with icosahedral point group symmetry, which is inconsistent with lattice translations. Its diffraction spots are as sharp as those of crystals but cannot be indexed to any Bravais lattice”,1 which would eventually be known as a quasicrystal. Through the application of Alan Mackay’s model for aperiodic diffraction patterns of atoms to Shechtman’s data by the physicists Paul Steinhardt and Dov Levine, it was discovered that Mackay’s theoretical tenfold symmetry actually existed in Shechtman’s diffraction pattern.2 Today quasicrystals constitute an entire area of science by themselves, spanning chemistry, physics, materials science and mathematics.

These perfectly ordered materials that never repeat themselves are mostly produced artificially in laboratory environments. The 1st naturally occurring quasicrystals were recently discovered in the mineral icosahedrite (Al63Cu24Fe13) from the Khatyrka River in Russia,3 and a Swedish company has also found quasicrystals in a certain form of steel. Whilst the idea of quasicrystals was completely novel, 2D aperiodic patterns had been identified in many old Arabic murals from the 13th century onwards, and also in Penrose tiles in the 1970s, where regular patterns never repeat themselves. By transcribing this aperiodicity to three dimensions, Shechtman instigated a paradigm shift in materials chemistry that forced scientists to reconsider their perception of the very nature of matter.

“the world was completely unprepared for the discovery of Dan Shechtman that such aperiodic beasts could actually exist also in solid matter.”

Sven Lidin  – Member of the Nobel Committee for Chemistry 2011

1. Metallic Phase with Long-Range Orientational Order and No Translational Symmetry
Dan Shechtman, Ilan Blech, Denias Gratias, and John W. Cahn
Phys. Rev. Lett., 1984, 53, 1951–1953
2. Quasicrystals: A New Class of Ordered Structures
Dov Levine and Paul J. Steinhardt
Phys. Rev. Lett., 1984, 53, 2477–2480
3. Icosahedrite, Al63Cu24Fe13, the first natural quasicrystal
Luca Bindi, Paul J. Steinhardt, Nan Yao, and Peter J. Lu
Am. Mineral., 2011, 96, 928–931

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CrystEngComm: issue 20 now online

The outside cover features research by Yang et al.  Highly symmetric polyhedral 50-facet Cu2O homogeneous structures enclosed by 24 high-index {211} facets, and 8 low-index {111} facets, 6 low-index {100} facets and 12 low-index {110} facets have been synthesized via a facile seed-mediated solution phase route.

Read more for FREE about this seed-mediated solution phase route at:

Seed-mediated synthesis of polyhedral 50-facet Cu2O architectures
Shaodong Sun, Dongchu Deng, Chuncai Kong, Yang Gao, Shengchun Yang, Xiaoping Song, Bingjun Ding and Zhimao Yang
CrystEngComm, 2011, 13, 5993-5997
DOI: 10.1039/C1CE05243H

The inside cover showcases work from Uehara, Maeda et al. featuring ZnS nanocrystals with an apparent triangular head.  The head figuration was not the frequently-reported pyramid, but rather a cone. This cone consisted of not only low energy planes but high Miller-index planes which would be regarded as active points for applications such as catalysis and doping.

Read more about these interesting cone shaped nanoparticles for FREE at:

Structural characterization of ZnS nanocrystals with a conic head using HR–TEM and HAADF tomography
Masato Uehara, Yusuke Nakamura, Satoshi Sasaki, Hiroyuki Nakamura and Hideaki Maeda
CrystEngComm, 2011, 13, 5998-6001
DOI: 10.1039/C1CE05168G

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