Archive for March, 2012

The future is bright, the future is hollow

Efficient conversion of solar energy to electricity is a dream we all share, in the natural world sunlight is the basis for nearly all life (excluding those deep see hydrothermal vents and chemo-autotrophic bacteria based communities!). If we could mimic this in our modern world, powering transport, industry and domestic environments with an environmentally friendly, abundant and free power source, we would surely be better off………….. but what’s the best way to do it?

Solar, DSSC, efficiency, crystal, crystengcomm, nanocrystal, nanoparticle, energy

SnO2 hollow nanospheres in DSSC's can give light-to-electricity conversion efficiencies of up to 6.02%

Dye sensitized solar cells (DSSC’s) have been an attractive prospect for some time now, they are relatively cheap and their light harvesting efficiency is dependent on dye absorption and charge separation. By designing hollow SnO2 nanospheres enclosed with single crystalline nanoparticles, Jinghong Li and Lin Guo et al. have achieved a light-to-electricity conversion efficiency of 6.02%, which is among the highest in non-TiO2 semiconductor oxides.

The nanostructure design means there is a very high surface area, allowing absorption of a great number of dye molecules, while the single crystalline structure has efficient charge separation properties. This design is proving to be a great candidate for future DSSC technologies…

SnO2 hollow nanospheres enclosed by single crystalline nanoparticles for highly efficient dye-sensitized solar cells
Hua Wang, Bo Li, Jian Gao, Ming Tang, Hongbin Feng, Jinghong Li and Lin Guo

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Call for Papers: Nanocrystals Themed Issue

Nanocrystals crystals nano crystengcomm themed issue impact factorWe are pleased to announce an upcoming CrystEngComm themed issue focusing on Nanocrystals, with guest editors Len MacGillivray (University of Iowa), Christoph Janiak (Universität Düsseldorf), and Shu-Hong Yu (University of Science and Technology). This special issue will recognize the recent developments and achievements in the design, synthesis, and application of organic and inorganic nanocrystals.

The themed issue will comprise Highlights, Communications, and Full Papers. The issue will contain articles with a focus on approaches to synthesize nanocrystals, crystal engineering nanocrystals, the isolation of nanocrystals of increasing important morphologies and properties, and applications of nanocrystals in areas such as energy and medicine.  A major aim of the issue will be to assemble a collection of manuscripts that place nanocrystals of both organic and inorganic origin into a single setting.

How to submit?
The manuscript should be prepared according to the format for regular articles and should be submitted viaCrystEngComm Nanocrystals crystals nano crystengcomm themed issue impact factor our online system – All manuscripts will be subjected to the normal refereeing procedure and acceptance to the themed issue will be at the discretion of the Guest Editors, please ensure upon submission that you indicate you would like to be considered for this special themed issue.

Deadline for Submissions: 23rd May

If you have any questions about this themed issue please contact our editorial office for more details.

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Single one-minute step to increase the voltage of lithium-ion batteries

New synthesis route for metal fluorosulphates

New synthesis route for metal fluorosulphates

Cathodes made from olivine-type LiFePO4 are currently being investigated for use in batteries thanks to having properties such as high structural stability, low production costs and high theoretical capacities – but they are currently restricted by being unable to provide sufficient voltage.  A possible way to increase the voltage in such a system could be the isostructural replacement of (PO4)3- with (SO4)2- as well as the introduction of fluorine.

In their CrystEngComm Communication, Yongchun Zhu, Yitai Qian and colleagues have prepared the compound NaFeSO4F in a single, short step (previous methods have taken more than 40 hours) using a benzene-water azeotrope, which is a mixture of liquids that boils at a constant temperature, maintaining the ratio of constituents. 
Could this method be adapted to synthesise other fluorosulphates in one step, such as LiZnSO4F or NaZNSO4F, for use as cathode materials?

Read the Communication to find out more – it’s currently free.

A novel benzene–water azeotrope route to new Na-based metal fluorosulphates NaFeSO4F and NaFeSO4F·2H2O in one minute
Zhengqiu Yuan, Denghu Wei, Yan Wang, Yongchun Zhu, Yitai Qian and Kaibing Tang
CrystEngComm, 2012
DOI: 10.1039/C2CE25155H

Remember you can keep up to date with all the latest news in crystal engineering by liking us on facebook, following us on twitter or signing up to our e-alert service.

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Top ten most accessed articles in February

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

Coordination polymers, metal–organic frameworks and the need for terminology guidelines 
Stuart R. Batten ,  Neil R. Champness ,  Xiao-Ming Chen ,  Javier Garcia-Martinez ,  Susumu Kitagawa ,  Lars Öhrström ,  Michael O’Keeffe ,  Myunghyun Paik Suh and Jan Reedijk  
CrystEngComm, 2012, Advance Article DOI: 10.1039/C2CE06488J     

The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials 
Amit Delori ,  Tomislav Friščić and William Jones  
CrystEngComm, 2012, 14, 2350-2362 DOI: 10.1039/C2CE06582G  
   
Synthesis,
structure, fluorescent and magnetic properties of a series of coordination polymers based on a long and flexible bis-triazole ligand 
Nan Wang ,  Yue-Chao Feng ,  Wei Shi ,  Bin Zhao ,  Peng Cheng ,  Dai-Zheng Liao and Shi-Ping Yan  
CrystEngComm, 2012, 14, 2769-2778 DOI: 10.1039/C2CE06290A   
  
Co-crystals of caffeine and piracetam with 4-hydroxybenzoic acid: Unravelling the hidden hydrates of 1 : 1 co-crystals
Srinivasulu Aitipamula ,  Pui Shan Chow and Reginald B. H. Tan  
CrystEngComm, 2012, 14, 2381-2385 DOI: 10.1039/C2CE25080B  
  
a-Fe2O3 hierarchically nanostructured mesoporous microspheres: Surfactant-free solvothermal combined with heat treatment synthesis, photocatalytic activity and magnetic property 
Jing-San Xu and Ying-Jie Zhu  
CrystEngComm, 2012, 14, 2702-2710 DOI: 10.1039/C2CE06473A    
 
Chloromethylation as a functionalisation pathway for metal–organic frameworks 
Maarten G. Goesten ,  Karthick B. Sai Sankar Gupta ,  Enrique V. Ramos-Fernandez ,  Hossein Khajavi ,  Jorge Gascon and Freek Kapteijn  
CrystEngComm, 2012, Advance Article DOI: 10.1039/C2CE06594K  
   
Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure–mechanical property and thermal studies 
Soumyajit Ghosh and C. Malla Reddy  
CrystEngComm, 2012, 14, 2444-2453 DOI: 10.1039/C2CE06754D   
  
Construction of Cd(ii) coordination polymers based on R-isophthalate (R = –CH3 or –OCH3) and flexible N-donor co-ligands: Syntheses, structures and photoluminescence 
Min-Le Han ,  Jian-Ge Wang ,  Lu-Fang Ma ,  Hui Guo and Li-Ya Wang 
CrystEngComm, 2012, 14, 2691-2701 DOI: 10.1039/C2CE06511H     

Morphology control of rutile TiO2 hierarchical architectures and their excellent field emission properties 
Debabrata Sarkar ,  Chandan. K. Ghosh and Kalyan K. Chattopadhyay  
CrystEngComm, 2012, 14, 2683-2690 DOI: 10.1039/C2CE06392A   
  
Guest-dependent host structures and host-induced guest assemblies 
Hye Jeong Park and Myunghyun Paik Suh  
CrystEngComm, 2012, 14, 2748-2755 DOI: 10.1039/C2CE06040J    
 
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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Themed issue – Crystal Engineering and Crystallography in the Pharmaceutical Industry

Sun et al.'s cover image for their article "Ionized form of acetaminophen with improved compaction properties"  CrystEngComm has recently published its latest themed issue in Crystal Engineering and Crystallography in the Pharmaceutical Industry. The issue, guest edited by Magali Hickey (Alkermes), Örn Almarsson (Alkermes) and Matt Peterson (Amgen) highlights the importance of crystal structure in pharmaceutical R&D.With topics ranging from mechanochemistry, co-crystal separation, and polymorph screening, this issue promises to deliver the latest, cutting-edge research in this field.

Here’s a small taster of what the issue has to offer: 

Highlight by Amit Delori, Tomislav Friščić and William Jones: The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials 

Highlight by Andrew D. Bond: Pharmaceutical crystallography: is there a devil in the details? 

Paper by Christer B. Aakeröy, Safiyyah Forbes and John Desper: The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients 

Paper by M. S. R. N. Kiran, Sunil Varughese, U. Ramamurty and Gautam R. Desiraju: Effect of dehydration on the mechanical properties of sodium saccharin dihydrate probed with nanoindentation 

Why not browse the issue now?

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Call for Papers: New Talent Americas Themed Issue

We are pleased to announce an upcoming CrystEngComm themed issue New Talent Americas, guest edited by Christer Aakeroy. It is our pleasure to invite you to contribute to this themed issue.

CrystEngComm Call for Papers: New Talent AmericasThis special issue will showcase the excellent work being carried out by younger members of the academic community in the Americas and will include contributions from crystal engineering in its broadest sense, including crystal growth, and showcase the strength of research being carried out in the Americas by tomorrow’s leaders in the field.

We would like to receive articles by 1st May 2012, and aim to publish the themed issue at the end of 2012. All types of article, Communications, Full Papers, and Highlights will be considered for publication. More details about the journal, themed issues and author guidelines can be found on our website.

How to submit?
The manuscript should be prepared according to the format for regular articles and should be submitted via our online system – we just ask that you indicate upon submission you intend the manuscript to be included in this special themed issue. All invited manuscripts will be subjected to the normal refereeing procedure.

Deadline for Submissions: 1st May

If you have any questions about this themed issue please contact our editorial office for more details.

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Rare Ag···H-B interactions in coordination polymers

Carbaborane C-H groups are acidic and so are able to form hydrogen bonding interactions as donors. This can be exploited in the use of carbaboranes as coordinating anions that can be involved in agostic interactions with diverse metal centres. Agostic and electrostatic interactions for Ag···H-B are very rare.

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

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

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

Exploring Ag•••H−B interactions in coordination polymers: silver alkanedinitrile networks with cobalt carbaborane anions
Luís Cunha-Silva and Michaele Hardie
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE00003B

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Small linear molecule forms two strong diammetrically opposed halogen bonds

Linear halogen bond assembly

Linear halogen bond assembly

Lee Brammer and colleagues report crystal structures of halogen-bonded adducts between diiodoacetylene and nitrogen/oxygen acceptor groups showing the suitability of diiodoacetylene as a ditopic connector. 

The strength in the halogen bond is due to the electron-withdrawing effect from the sp-hybridised carbon atom in diiodoacetyle.  Being able to form such strong intermolecular interactions via such a small linear molecule with two conformationally constrained faces makes diiodoacetylene a useful building block in crystal engineering and supramolecular chemistry.

Read the paper for free

Diiodoacetylene: compact, strong ditopic halogen bond donor
Catherine Perkins,  Stefano Libri,  Harry Adams and Lee Brammer
CrystEngComm, 2012
DOI: 10.1039/C2CE00029F

Here is a selection of other recent work from Lee Brammer and colleagues…

Different structural destinations: comparing reactions of [CuBr2(3-Brpy)2] crystals with HBr and HCl gas
Guillermo Mínguez Espallargas, Alastair J. Florence, Jacco van de Streek and Lee Brammer
CrystEngComm, 2011, 13, 4400-4404
DOI: 10.1039/C1CE05222E
From themed issue Dynamic behaviour and reactivity in crystalline solids

Synthesis and polymorphism of (4-ClpyH)2[CuCl4]: solid–gas and solid–solid reactions
Iñigo J. Vitorica-Yrezabal, Rachel A. Sullivan, Stephen L. Purver, Caroline Curfs, Chiu C. Tang and Lee Brammer
CrystEngComm, 2011, 13, 3189-3196
DOI: 10.1039/C0CE00628A
From themed issue Reactions in molecular solids and host–guest systems

Effects of halogen bonding in ferromagnetic chains based on Co(II) coordination polymers

Juan M. Clemente-Juan, Eugenio Coronado, Guillermo Mínguez Espallargas, Harry Adams and Lee Brammer
CrystEngComm, 2010, 12, 2339-2342
DOI: 10.1039/C003078C
From themed issue New Talent

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Ferroelectric and Antiferroelectric Single Crystals

Ferroelectric materials have potential applications in a range of technologies including sensors, actuators, capacitors and transducers. Lead zirconate titanate (PZT) polycrystalline materials have been widely used since their discovery in the 1950’s, since then a large number of lead based ferroelectric materials have been developed. 

a) PMNT single crystal b) PMN-PZ-PT single crystal c) PMN-PFN-PT single crystal d) PLZST crystals

This Hot Highlight details the recent advances that have been made in lead-based ferroelectric and antiferroelectric single crystals – covering crystal growth, composition and property characterization. You can download the full article below, which is free to access for 4 weeks.

Progress in lead-based ferroelectric and antiferroelectric single crystals: composition modification, crystal growth and properties
Nengneng Luo, Yuanyuan Li, Zhiguo Xia and Qiang Li
DOI: 10.1039/C2CE06430H

Also of interest…

Top-seeded solution growth and characterization of PMN–0.31PT piezoelectric single crystals
Qinghua Lu, Xifa Long and Yuehua Hu
DOI: 10.1039/C002491K

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Interview with Alessia Bacchi

Professor Alessia Bacchi completed her undergraduate and graduate studies at the University of Parma. After completing a two year post doc in the European Molecular Biology Lab in Hamburg, she returned to the University of Parma in October 1998. Since October 2001, Alessia has been Associate Professor in the Faculty of Science, investigating the supramolecular organization in crystals as a model for the description of multicomponent systems and for the realization of new materials with complex properties. She is on the European Crystallographic Association Executive Committee and is the past chair of the IUCr Commission on Structural Chemistry. Here, she talks to CrystEngComm to tell us about her hopes for understanding crystal nucleation; her fascination with molecular models; and her enthusiasm for educating young researchers and students.

Why did you want to become a scientist?

I wanted to capture the deepest reasons behind what I could see. I have always been fascinated by building models to explain things.

What projects are you working on at the moment?

We are designing molecular materials that can adapt their solid state organization to include and reversibly release small guests, by reacting to external stimuli. We also work on polymorphs – a fascinating world where the more you look at things, the more you see fine details and unexpected results.

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

I believe that understanding the process of nucleation, the very first stages of the birth of a crystal, would be a real step forward for scientists who design and fabricate crystalline materials.

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

The field is already on the cusp of fabricating novel materials with applications in the field of nanosciences in general. Also, control of crystal forms is becoming affordable. In a nutshell: less space for serendipity, more emphasis on control.

What is the most rewarding aspect of your work?

I still get excited when a prediction comes true, or when at the end of a lot of hard work I finally see the reason behind a particular observation. The education of young researchers and students is also an extremely rewarding aspect of academic life.

What is the secret to a successful research group?

To know each other’s strengths and weaknesses, and to be able to compensate one’s faults with someone else’s skills.

What achievements are you most proud of?

From a professional point of view, I was very proud to be invited as a lecturer at the Erice School in 2007. Erice schools are a real richness for the soul. On the research side, I cite two cases where I felt very proud that my predictions came true…

Just after finishing my PhD I predicted that there should be conformational polymorphism for rifamycins (a well known family of antibiotics) because I had been able to formulate a model of molecular flexibility previously overlooked (published in Journal of Medicinal Chemistry and Journal of Computer-Aided Molecular Design). Then I planned an unconventional crystallization experiment and ‘eureka’ the predicted form was there! I still remember the joy when I first saw the structure (published in New Journal of Chemistry). More recently, I had the crazy idea to predict the strength of intermolecular interactions by measuring crystal shape, and it worked! (published in Angewandte Chemie International Edition).

What advice would you give to young scientists?

To be ambitious and passionate in their work, to be honest and kind with colleagues and young students. Being a good person is the most important thing.

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

I would have probably become a teacher, or a medical doctor (or an explorer, or an archeologist, or a detective, or a champion at the Olympic Games….!)

What is your favourite space group and why?

P212121, because the origin is not in an obvious place or at the intersection of anything.

What was your first crystal structure?

A ligand that I synthesized during my thesis: bis(2-Pyridyl)ketone (phenyl(semicarbazono)acetyl)hydrazone monohydrate (CSD refcode PEBMAK)

Read more about Alessia’s research in the CrystEngComm articles below…

Water vapour uptake and extrusion by a crystalline metallorganic solid based on half-sandwich Ru(II) building-blocksWater vapour uptake and extrusion by a crystalline metallorganic solid based on half-sandwich Ru(II) building-blocks
Alessia Bacchi, Giulia Cantoni, Michele R. Chierotti, Alberto Girlando, Roberto Gobetto, Giuseppe Lapadula, Paolo Pelagatti, Angelo Sironi and Matteo Zecchini
CrystEngComm, 2011, 13, 4365–4375

Effects of “changing the wheels” on the inclusion properties in metal–organic diolsEffects of “changing the wheels” on the inclusion properties in metal–organic diols
Alessia Bacchi, Mauro Carcelli, Tiziana Chiodo and Francesco Mezzadri
CrystEngComm, 2008, 10, 1916–1927

Unusual hydrogen bonded (OH)4 tetrahedral nests organize zinc(II) coordination complexes in a non covalent diamondoid network
Alessia Bacchi, Elsa Bosetti and Mauro Carcelli
CrystEngComm, 2007, 9, 313–318

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