Call for papers: 2015 themed issues

We are delighted to announce three new CrystEngComm themed issues to be published in 2015:

CrystEngComm cover


Fundamentals of Nanocrystal Formation

Guest Editors: Professor Georg Garnweitner (Technische Universität Braunschweig), Dr Denis Gebauer (University of Konstanz) and Professor Markus Niederberger (ETH Zurich)
Deadline: 4th March 2015

Supramolecular Gels in Crystal Engineering
Guest Editors: Professor Stuart James (Queen’s University Belfast), Dr Gareth Lloyd (Heriot Watt University) and Professor Jianyong Zhang (Sun Yat-Sen University)
Deadline: 1st May 2015

Single-Crystal-to-Single-Crystal Transformations
Guest Editors: Professors Parimal K. Bharadwaj (Indian Institute of Technology, Kanpur) and Panče Naumov (New York University Abu Dhabi)
Deadline: 3rd June 2015

Does your research fit into any of these subject areas? If so, we would welcome your contribution. For further details on issue scopes and on how to submit, see below:





How to submit

All types of manuscript – communications, full papers and Highlights, will be considered for publication. The manuscript should be prepared according to our article guidelines and submitted via our online system.

All manuscripts will be subject to normal peer review and inclusion in the themed issue will be at the discretion of the Guest Editors. Please indicate in your submission which themed issue you would like to be considered for.

Issue scopes

Polymorphism
This issue will focus on the contemporary theme of polymorphism in all its manifestations and applications. It will cover the fundamental understanding of crystal nucleation and growth, energies of polymorphs and their phase transformations, polymorphism in non-ambient conditions, novel polymorphs induced by additives and hetero-nuclei, and polymorphs resulting from spatial confinement.

Fundamentals of Nanocrystal Formation
This themed issue focuses on novel insights and fundamental studies on the formation of nanocrystals, including amorphous intermediates, in both liquid and gas phase systems.

Supramolecular Gels in Crystal Engineering
This issue will focus on the study and usage of supramolecular gels from a crystal engineering standpoint. We define a supramolecular gel to be a gel made from discrete molecular species (well-defined in terms of molecular weight) and in which the primary interactions can be defined as being supramolecular in nature, including metal coordination.

Single-Crystal-to-Single-Crystal Transformations
This issue will focus on processes where the long-range structures of single crystals are retained. This includes, but is not restricted to: photochemical reactions, solid-solid reactions, solid-gas reactions and phase transitions.

Research relating to the effect of structural properties - including molecular and supramolecular structure, size effects and others – on the conservation of long-range order from the macroscale to the nanoscale, is also within the focus, as are discussions on systems where long range order is lost. The contributions will span a broad range of subjects across chemistry, materials science, and physics.

Are you interested in contributing? Contact us for further details

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IUPAC project meeting and workshop: Topology representations in coordination networks, MOFs and other crystalline materials

Posted on behalf of Lars Öhrström (CrystEngComm Advisory Board)

A follow up to the IUPAC project on the somewhat controversial issue on terminology of metal-organic frameworks and coordination polymers deals with the question of how we describe and communicate the structures of MOFs, PCPs and related network forming compounds.

The use of topology is very efficient in describing, disseminating and even designing such new materials, and the IUPAC task group deals with the project: Terminology guidelines and database issues for topology representations in coordination networks, metal-organic frameworks and other crystalline materials. As it turns out, network topology is also important, albeit sadly neglected, for the group 14 allotropes and even polymorphs of water.

The task group invite all who are interested to a workshop in Samara, Russia 21-23 May 2015 under the devise ”Describe, Disseminate and Design”. The workshop will feature talks by prominent scientist highlighting the network topology approach from many different angles, from mathematics to chemical synthesis and will also help the task group to gather viewpoints from the community. There will also be a poster session.

You can register and submit an abstract until 30th April 2015.

If you are interested but can’t make it, why not send thoughts directly to the project chair, Lars Öhrström or on twitter @larsohrstrom #IUPACmof2

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March’s HOT articles

Take a look at March’s HOT articles below and remember that these are only free to access for 4 weeks. The HOT article have been compiled into a collection and are available for viewing on our website.

Influence of oxygen partial pressure on SrTiO3 bulk crystal growth from non-stoichiometric melts
Christo Guguschev, Dirk J. Kok, Zbigniew Galazka, Detlef Klimm, Reinhard Uecker, Rainer Bertram, Martin Naumann, Uta Juda, Albert Kwasniewski and Matthias Bickermann
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C5CE00095E

Graphical Abstract

Free to access until 14th April 2015


Crystallization and disorder of the polytypic α1 and α2 polymorphs of piroxicam
Pratik P. Upadhyay and Andrew D. Bond
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C5CE00050E

Graphical Abstract

Free to access until 14th April 2015

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A new MOF for sensitive nitrobenzene sensing

Nitrobenzene is an important industrial material used in the production of aniline, dyes, pharmaceuticals and explosives.  However, it is highly toxic, considered likely to be a human carcinogen and does not readily degrade so accurate sensing of nitrobenzene in the environment, even at very low concentrations, is required.

A new paper presents a Cd-based metal-organic framework (MOF) as a highly selective and efficient sensor of nitrobenzene.  The MOF is based on a new flexible ligand with aromatic character, chosen to complement nitrobenzene’s electron withdrawing character.  The ligand, 1,1-(1,4-phenylenebis(methylene))bis(1H-pyrazole-3,5-dicarboxylicacid) and a source of Cd react under hydrothermal conditions to form the new Cd-MOF.

This shows a fluorescence emission when excited at 297 nm which is quenched by the presence of nitrobenzene (see diagram below).

Nitrobenzene sensing using a cadmium organic framework

The suggested mechanism of quenching involves photoinduced electron transfer. Quenching is inversely related to the concentration of nitrobenzene and significant quenching occurs at concentrations as low as 50 ppm nitrobenzene. Thus, Cd-MOF is suggested as a sensitive, rapid probe for low concentrations of nitrobenzene.

For the full paper see:

A new Cd(II)-based metal–organic framework for highly sensitive fluorescence sensing of nitrobenzene

Yu-Pei Xia, Yun-Wu Li, Da-Cheng Li, Qing-Xia Yao, Yu-Chang Du and Jian-Min Dou

CrystEngComm, 2015, Advance Article
DOI: 10.1039/C5CE00162E

__________________________________________________________________________________________________

Gwenda Kyd

Gwenda Kyd has a PhD in metallocarborane chemistry from the University of Edinburgh. Other research work includes the spectroscopic study of the structure of glasses and organometallic electron-transfer reactions and the preparation of new inorganic phosphors. She has recently published a book on chemicals from plants.

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February’s HOT articles

Take a look at February’s HOT articles below and remember that these are only free to access for 4 weeks! The HOT article have been compiled into a collection and are available for viewing on our website.

New, intermediate polymorph of CeAlO3 with hexagonal structure – formation and thermal stability
Małgorzata A. Małecka and Leszek Kępiński
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02201G 

Graphical Abstract

Free to access until 25th March 2015


Template-free synthesis of mesoporous anatase titania hollow spheres and their enhanced photocatalysis
Changchao Jia, Ping Yang, Hsueh-Shih Chen and Junpeng Wang
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02358G

Graphical Abstract

Free to access until 25th March 2015


Fabrication of arrays of high-aspect-ratio diamond nanoneedles via maskless ECR-assisted microwave plasma etching
Yang Yang, Muk-Fung Yuen, Xianfeng Chen, Shanshan Xu, Yongbing Tang and Wenjun Zhang
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02267J

Graphical Abstract

Free to access until 9th March 2015


Rapid crystal growth of type-II clathrates A8Na16Si136 (A = K, Rb, Cs) by spark plasma sintering
Yongkwan Dong and George S. Nolas
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02221A

Graphical Abstract

Free to access until 9th March 2015


Tunability of guest release properties and crystal structures in a supramolecular benzothiophene heterocyclic host complex
Takashi Wakabayashi, Sayaka Kitamura, Hideyuki Tabata, Reiko Kuroda and Yoshitane Imai
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02496F

Graphical Abstract

Free to access until 9th March 2015

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Foiled again! One-pot hydrothermal route to freestanding copper foil

Posted on behalf of Rachel Coulter, web writer for CrystEngComm

The physical form of a compound affects its properties – one need only look at the explosion of research about nanosized materials in recent years to see the dramatic effects that size and shape can have on behaviour. Metal foams and foils with nanoporous structure have large surface-to-volume ratios, which make them valuable in a range of applications. Recently, Ming Li and colleagues, based in Shanghai, have developed a simple one-pot hydrothermal route to nanoporous copper foils that self-assemble in relatively short reaction times.

The mild hydrothermal route uses readily available starting materials, and ethylene glycol is employed as a reducing agent in the reaction. After 6 hours at 200°C the blue emulsion is transformed to a copper foil, which detaches itself from the Teflon wall of the autoclave liner.

The foil is thoroughly characterised and has a uniform thickness of approximately 1.4 microns, as seen in the SEM image below. A nanoporous structure can also be seen, accounted for by a mechanism of initial formation of Cu branches, which join together to form the foil as the reaction progresses. A thin coating of copper oxide on the surface makes the foils stable in air.

The as-synthesised copper foil and a close-up SEM image are shown below.

Copper foil

All so far so interesting, but what can such films be used for? The visible absorbance is higher than that of commercially available copper films owing to the nanostructure present. This means it can be used as an active substrate for surface enhanced Raman scattering (SERS). These substrates need to absorb light via surface plasmon resonance, an effect commonly seen in coinage metals. However, gold and silver have been found to be too expensive and too unstable, respectively, so cooper provides a high-performing low cost alternative.

Other potential applications include use as electrodes in batteries, solar cells or displays, and the authors hope that the method is applicable for the creation of other metal foils.

Find the full article here:

One-pot preparation of thin nanoporous copper foils with enhanced light absorption and SERS properties
Ming Li, Yanjie Su, Jiang Zhao, Huijuan Geng, Jing Zhang, Liling Zhang, Chao Yang and Yafei Zhang
CrystEngComm, 2015, 17, 1296-1304
DOI: 10.1039/C4CE01967A


Rachel Coulter is currently working on a PhD at the University of Liverpool, investigating near-infrared absorbing materials. Her interests include solvothermal synthesis, optical applications of inorganic compounds and synthesis of nanoparticles. She received an MChem from the University of Edinburgh in 2011, which included an Erasmus year in Lille, France.
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Shape-changing microcrystals by tumble mixing

Some crystals can deform on exposure to UV or visible light as a photoreaction proceeds during which the reactant and product are both present. This causes internal strain, which can result in crystals bending, jumping or twisting. For a well-defined response to occur, control of crystal size and shape are vital. Micron-sized crystals (microcrystals) are more likely to exhibit the desired behaviour, as larger crystals may shatter owing to the internal stresses produced.

A new paper outlines a method for producing uniform microcrystals. This is demonstrated by the synthesis of (E)-3-(anthracen-9-yl)acrylic acid (9-AYAA) from its t-butyl ester analogue by tumble mixing with phosphoric acid and a surfactant (sodium dodecyl sulfate, SDS). The size and shape can be controlled by the reaction temperature, concentration of phosphoric acid and SDS, the ester concentration and the mixing method. The optimised reaction conditions produce uniform 9-AYAA microwires, which undergo coiling (during the photoreaction) and uncoiling (as the reaction reaches completion) on exposure to 475 nm light, as shown in the figure below.

Shape-changing organic crystals by tumble mixing

The new method involves an in-situ chemical reaction (acid hydrolysis) followed by re-precipitation and can also be successfully used to produce 9-AA (9-anthraldehyde) microplates under similar conditions. The authors attribute the success of their syntheses to the slow growth of the products and conclude the strategy could be used to produce microcrystals of uniform size and shape in other systems.

For more details, see the full paper at:

Chemical reaction method for growing photomechanical organic microcrystals
Rabih O. Al-Kaysi, Lingyan Zhu, Maram Al-Haidar, Muhannah K. Al-Muhannah, Kheireddine El-Boubbou, Tarafah M. Hamdan and Christopher J. Bardeen
CrystEngComm, 2015, DOI: 10.1039/C4CE02387K


Gwenda Kyd Gwenda Kyd has a PhD in metallocarborane chemistry from the University of Edinburgh. Other research work includes the spectroscopic study of the structure of glasses and organometallic electron-transfer reactions and the preparation of new inorganic phosphors. She has recently published a book on chemicals from plants.
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January’s HOT articles

A new year brings a new crop of HOT articles for the beginning of 2015. As always, these are free to access for 4 weeks. These have also been compiled into a collection and are available for viewing on our website.

Zero-strain reductive intercalation in a molecular framework
Joshua A. Hill, Andrew B. Cairns, Jared J. K. Lim, Simon J. Cassidy, Simon J. Clarke and Andrew L. Goodwin
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02364A

Graphical Abstract

Free to access until 26th February 2015


Solid state structures of p-cresol revisited
Eustina Batisai, Vincent J. Smith, Susan A. Bourne and Nikoletta B. Báthori
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02334J

Graphical Abstract

Free to access until 26th February 2015


Room temperature heliconical twist-bend nematic liquid crystal
Yuan Wang, Gautam Singh, Dena M. Agra-Kooijman, Min Gao, Hari Krishna Bisoyi, Chenming Xue, Michael R. Fisch, Satyendra Kumar and Quan Li
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02502D

Graphical Abstract

Free to access until 26th February 2015


Solvent control in the formation of supramolecular host–guest complexes of isoniazid with p-sulfonatocalix[4]arene
Oksana Danylyuk, Helena Butkiewicz, Anthony W. Coleman and Kinga Suwinska
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02383H

Graphical Abstract

Free to access until 26th February 2015

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Conference Report: 3rd China-India-Singapore Symposium on Crystal Engineering

Posted on behalf of Rahul Banerjee, Associate Editor, CrystEngComm Editorial Board

The 3rd China-India-Singapore (CIS) Symposium on Crystal Engineering was recently held at the Indian Institute of Science, Bangalore, India, 8–10 December, 2014.

The CIS symposium series on “Crystal Engineering” was conceived so that researchers from China, India and Singapore could meet, discuss, present and exchange their research work to accelerate the growth of crystal engineering.

The symposium series aims to discuss and acknowledge recent advances in the field of crystal engineering in the south Asian region. The 1st CIS Symposium on Crystal Engineering was held at National University of Singapore (NUS) from 30 July –
2 August, 2010. The 2nd CIS Symposium on Crystal Engineering was held at Guangzhou, China, 20–23 November, 2012.

The 3rd CIS Symposium on Crystal Engineering was recently organized by Professors Gautam. R. Desiraju and S. Natarajan at the Solid State and Structural Chemistry Unit, at the Indian Institute of Science. A total of 22 researchers from different institutes in China, India and Singapore presented their work, ranging from the research areas of porous materials and pharmaceutical solids to intermolecular interactions and computational chemistry. This symposium highlighted some of the recent developments in the field of organic, inorganic, pharmaceutical and organic-semiconductor materials achieved through the applications of crystal engineering.

3rd China-India-Singapore (CIS) Symposium on Crystal Engineering

The 3rd CIS Symposium on Crystal Engineering started with the welcome address from Prof. S. Natarajan (IISc, India) followed by inaugural speeches by Prof. Gautam R. Desiraju (IISc, India) and Prof. Shilun Qiu (Jilin University, China). This was followed by the first scientific lecture by Prof. X.M. Chen (Sun Yat-Sen University, China) on “Metal Organic Frameworks for Molecular Oxygen Sensing”. Prof. T.N. Guru Row (IISc Bangalore, India), Prof. A. Ramanan (IIT Delhi, India), and Prof. Cheng Peng (Nankai University, China) described the use of the crystal engineering concepts towards understanding the a) relevance of intermolecular interactions, b) structure and properties of metal carbarboxylate-based supramolecular assemblies and c) rational design of molecular magnetic materials. Other speakers of the first day were Prof. S. Aipitamula (A*STAR, Singapore), Prof. P. Dastidar (IACS, India), Prof. C. Malla Reddy (IISER Kolkata, India), Prof. P. Thilagar (IISc Bangalore, India), and Prof. P. Venugopalan (Punjab University, India).

On the second day of the meeting, Prof. J.J. Vittal (National University of Singapore, Singapore) outlined an interesting project on “Crystal Engineering of Photoreactive and Photosalient Crystals”. This was followed by the scientific lectures by Profs. Lu Tong-Bu (Sun Yet-Sen University, China), R. Banerjee (CSIR-NCL, India), V.R. Pedireddi (IIT Bhubaneswar, India), P.S. Mukherjee (IISc Bangalore, India), Su Cheng-Yong (Sun Yet-Sen University, China), J.N. Moorthy (IIT Kanpur, India), T.K. Maji (JNCASR, Bangalore, India), A. Nangia (University of Hyderabad, India), B. K. Saha (Pondicherry University, India) and Daliang Zhang (Jilin University, China).

Prof. Shilun Qiu, (Jilin University, China) delivered a stimulating talk on gas storage in metal-organic frameworks and covalent-organic frameworks during the final day of the meeting. His talk was followed by the scientific lectures by Profs. K. Biradha (IIT Kharagpur, India), and T.S Thakur (Central Drug Research Institute, India).

The next meeting will be held in 2016 as a South and East Asia Conference on Crystal Engineering, SEACCE. This meeting will aim to popularize the idea of crystal engineering in countries such as Bangladesh, Malaysia, Nepal, Pakistan, Sri Lanka, Thailand, and Vietnam. A resolution was signed by the participants from China, India and Singapore. The next meeting is likely to be held in Nepal, Sri Lanka or Bhutan in the summer of 2016.

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New web interface for viewing and downloading crystal structures

Over on our eScience pages, Aileen Day has blogged about linking 2D structures in ChemSpider to the corresponding experimental 3D structures in the Cambridge Structural Database (CSD).

As well as these links, you can go also go directly from Royal Society of Chemistry journal articles to corresponding entries in the CSD. These links now resolve to a brand new interface over at the Cambridge Crystallographic Data Centre (CCDC), where anyone can immediately see interactive 3D visualisations of structures along with chemical interpretations.

The best example of this is probably a recent structure of vanillic acid and theophylline (see the image below), a flavoursome combination, as a form of vanillic acid gives, yes, you guessed it, the flavour of vanilla, whereas theophylline is found in cocoa beans. This happens to be the 750,000th entry added to the CSD! It’s a structure reported in a CrystEngComm article by Ayesha Jacobs and Francoise Amombo Noa from the Cape Peninsula University of Technology in South Africa.

CSD entry

This new web interface is great news for our readers, as it provides a much richer user experience for viewing CSD structures after clicking on links within Royal Society of Chemistry journal articles. You can also download the structures, along with all of the available experimental data. You can do this from all of the platforms that you use to read Royal Society of Chemistry articles, including your mobile devices. And it’s up to the minute – as soon as crystal structures are published in a Royal Society of Chemistry journal, the corresponding entries are made available through an automated feed from us to the CCDC. Give it a try!

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Communicating Crystallography

The Chemical Crystallography Group of the British Crystallographic Association recently held its 2014 autumn meeting — “Communicating Crystallography” — in conjunction with the Royal Society of Chemistry, on 19th November 2014 at Burlington House, London.

With 2014 being the UNESCO International Year of Crystallography, there was no better time to have a meeting to showcase and discuss crystallography-based outreach and education.

Three sessions of talks encompassed the theme of “Communicating Crystallography” from educational, publishing and data presentation points of view. The session on publishing was delivered by the Royal Society of Chemistry and showed how crystallography (and chemistry) can be disseminated through a range of channels — journals, databases and social media.

Topics covered during the sessions included: outreach to students and the general public; communication of results in journals, databases and social media; and curation of data. The insights gained from the meeting have relevance well beyond the confines of chemical crystallography.

Communicating Crystallography From left to right: Simon J. Coles,
Guy Jones, Serin Dabb and David Sait
present at “Communicating Crystallography”.

The speakers and the audience were excellently engaged, creating a very successful and enjoyable meeting. Thanks go to all involved!

View the talks from the meeting here.


This Blog post is based on material kindly provided by Carl Schwalbe (Aston University), Natalie Johnson (University of Newcastle) and Simon J. Coles (University of Southampton; Chair of the Chemical Crystallography Group).

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