Call for papers: 2015 themed issues

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

CrystEngComm coverPolymorphism
Guest Editors: Professors T.N. Guru Row (Indian Institute of Science, Bangalore) and Ashwini Nangia (University of Hyderabad)
Deadline: 1st January 2015

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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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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Improved catalysts for carbon dioxide photoreduction

Carbon dioxide (CO2) can be reduced to give methane using light, in the presence of a catalyst. This process is attractive as it provides a potential feedstock for other processes as well as removing the greenhouse gas CO2 from the atmosphere. The catalyst is key to the photoreduction, and ZnGaNO is a promising candidate as it is stable, environmentally friendly and absorbs light in the visible region, which is suitable for the reduction of CO2.

A new paper reports the synthesis of ZnGaNO nanorods by molten salt ion exchange, which represents a milder method than that used conventionally. This involves use of ZnCl2 as both a source of Zn and a molten salt. It is nitrided at 750 °C for five hours, along with KGaO2, as represented below.

Photocatalysts by molten salt ion exchange

The as-prepared nanorods show enhanced performance as catalysts for CO2 reduction. The rate of methane evolution is four times higher than that using ZnGaNO from solid state synthesis. As the photoreaction takes place on the surface of the catalyst, the larger surface area of the nanorods is thought to be significant. In addition, the nanorods possess a higher concentration of Zn ions owing to a lower synthesis temperature, which facilitates better energy absorption. There are also less surface defects in the nanorods, so recombination of carriers is disfavoured.

For more details, see the full paper at:

Molten salt ion exchange route to ZnGaNO single crystal nanorods for improved CO2 photoreduction to CH4
P. Zhou, S. C. Yan and Z. G. Zou
CrystEngComm, 2015, DOI: 10.1039/C4CE02198C


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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December’s HOT articles

We have our year end batch of HOT articles which are free to access for 4 weeks. These have also been compiled into a collection and are available for viewing on our website.

A 3D porous supramolecular architecture via π–π assembly of 2D metal–organic frameworks (MOFs): structure-versus-luminescence reversibility and gas adsorption properties
Chih-Chieh Wang, Gia-Bin Sheu, Szu-Yu Ke, Chi-Yang Shin, Yu-Jen Cheng, Yi-Ting Chen, Chia-Hsing Cho, Mei-Lin Ho, Wen-Tin Chen, Ru-Hsio Liao, Gene-Hsiang Lee and Hwo-Shuenn Sheu
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01849D

Graphical Abstract

Free to access until 6th January 2015


Flux-mediated crystal growth of metal oxides: synthetic tunability of particle morphologies, sizes, and surface features for photocatalysis research
Jonathan Boltersdorf, Nacole King and Paul A. Maggard
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01587H

Graphical Abstract

Free to access until 6th January 2015


Trinuclear {Sr[UO2L3]2(H2O)4} and pentanuclear {Sr[UO2L3]4}2− uranyl monocarboxylate complexes (L-acetate or n-butyrate ion)
Anton V. Savchenkov, Vladislav V. Klepov, Anna V. Vologzhanina, Larisa B. Serezhkina, Denis V. Pushkin and Viktor N. Serezhkin
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02103G

Graphical Abstract

Free to access until 1st January 2015


Bulk crystal growth of hybrid perovskite material CH3NH3PbI3
Yangyang Dang, Yang Liu, Youxuan Sun, Dongsheng Yuan, Xiaolong Liu, Weiqun Lu, Guangfeng Liu, Haibing Xia and Xutang Tao
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02106A

Graphical Abstract

Free to access until 1st January 2015

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Pine-like manganese dioxide for use in battery anodes

Posted on behalf of Rachel Coulter, web writer for CrystEngComm

In their recent CrystEngComm paper, Sun and co-workers produce manganese dioxide particles with different shapes using electrospun organic template molecules and hydrothermal synthesis. Using fibres of polyacetonitrile and carbon results in ‘pine like’ nanorods, which demonstrate promising electrochemical performance for use as an anode material in lithium ion batteries.

Electrospinning — drawing fibres out of solution using an electrical charge — is used here to create organic precursors that are used as templates in hydrothermal synthesis to create unique nanostructures. First, manganese dioxide nanorods are produced and, depending on the template, can be solid or hollow. Then, further heat treatment gives 3D ‘pine like’ spikey structures resulting from the growth of small nanorods perpendicular to the first direction of growth.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers is shown below.

An example of manganese dioxide α-MnO2 ‘pine like’ nanostructures from Sun and co-workers.

Lithium ion batteries are all around us in electronic devices and are composed of 3 parts — a cathode, an electrolyte and an anode. Transition metal oxides, such as manganese dioxide, have been widely studied as anode materials owing to their stability and desirable electrochemical characteristics such as high capacity and high rate performance.

The large surface area and large contact interfaces for lithium ion transport results in potential application for these manganese dioxide nanostructures as an anode material. High reversible capacity and retained good performance after numerous cycles confirm this, and the results are comparable to other leading materials. The authors hope that this method can now be applied to other transition metal oxides.

Read more detail in the full article at:

Morphology and crystallinity-controlled synthesis of MnO2 hierarchical nanostructures and their application in lithium ion batteries
Dongfei Sun, Jiangtao Chen, Juan Yanga and Xingbin Yan
CrystEngComm, 2014, 16, 10476-10484
DOI: 10.1039/C4CE01604A


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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November’s HOT articles

We have a new crop of HOT articles which are free to access for 4 weeks. These have also been compiled into a collection and are available for viewing on our website.

Will it crystallise? Predicting crystallinity of molecular materials
Jerome G. P. Wicker and Richard I. Cooper
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01912A

Graphical Abstract

Free to access until 28th December 2014


New evidence of a thermodynamically stable nanophase: CdS in 4 M KOH–tert-butanol solution
Jinsheng Zheng, Xiaogang Xue, Dongsong Li and Yibing Zhao
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01901F

Graphical Abstract

Free to access until 28th December 2014


Morphology-controlled synthesis and structural characterization of ternary AlxGa1−xN nanostructures by chemical vapor deposition
Fei Chen, Xiaohong Ji and Qinyuan Zhang
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01886A

Graphical Abstract

Free to access until 28th December 2014


Tuning the size and shape of nano-boehmites by a free-additive hydrothermal method
Pablo Pardo, Noemí Montoya and Javier Alarcón
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE02094D

Graphical Abstract

Free to access until 28th December 2014

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Will it crystallise?

Written by Laura Fisher for Chemistry World

One of the biggest barriers when it comes to studying the structures of molecules is the ability to obtain them in a crystalline form for x-ray diffraction. Now, Richard Cooper and Jerome Wicker at the University of Oxford, UK, have developed a machine learning approach to predict whether a small organic molecule will be able to crystallise. Since crystallinity is vital both for determining structures, and also for the delivery of many drugs, this work could provide valuable information.

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

0χv was found to give the highest predictive accuracy in determining crystallisation propensity

Machine learning involves the construction of algorithms that can learn from data, and it has been used in the past to predict the solubilities and melting points of materials. Cooper and Wicker set out to test whether simple two-dimensional information, such as atom types, bond types and molecular volume, could be used to predict if a material would crystallise.

Interested? Read the full story at Chemistry World.

The original article can be read below:

Will it crystallise? Predicting crystallinity of molecular materials
Jerome G. P. Wicker and Richard I. Cooper
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01912A

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October’s HOT articles

Please take a look at our new batch of HOT articles which are free to access for 4 weeks only!

Our HOT articles have also been compiled into a collection and are available for viewing on our website

Cocrystallization of pyrogallol[4]arenes with 1-(2-pyridylazo)-2-naphthol
Constance R. Pfeiffer, Drew A. Fowler, Simon Teat and Jerry L. Atwood
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01768D

Graphical Abstract

Free to access until 26th November 2014


Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis
Monica Kosa and Dan Thomas Major
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01387E

Graphical Abstract

Free to access until 26th November 2014


Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study
Christer B. Aakeröy, Dhanushi Welideniya, John Desper and Curtis Moore
CrystEngComm, 2014, 16, 10203-10209
DOI: 10.1039/C4CE01614A

Graphical Abstract

Free to access until 26th November 2014


 

Generation of luminescence in biomineralized zirconia by zirconia-binding peptides
D. Rothenstein, D. Shopova-Gospodinova, G. Bakradze, L. P. H. Jeurgens and J. Bill
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01510J

Graphical Abstract

Free to access until 26th November 2014

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Ionic Liquids for controlled crystallisation of pharmaceuticals

Control of the crystal form of pharmaceutically important molecules such as paracetamol is crucial to the successful development of drug molecules.  Conventional crystallisation from organic solvents can lead to unwanted forms with poor physicochemical properties.  Crystallisation from ionic liquids (ILs) offers a potential alternative.  ILs are composed entirely of ions and have low melting points as their cationic components are large and unsymmetrical, resulting in low lattice energies.

A new paper shows how the crystallisation of paracetamol, commonly used to reduce pain and fever, from ILs can be controlled.   Use of two ILs, 1-hexyl-3-methylimidazolium hexafluorophosphate ([hmim][PF6]) and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) was studied, under cooling crystallisation conditions.

The thermodynamically stable monoclinic I form of paracetamol was obtained from both ILs but the crystal size and shape varied with the IL used, the solution concentration and the mechanism of crystal growth.  One of the samples produced is shown below.

Acetaminophen crystallised from an ionic liquid

Crystal habits not commonly produced by conventional crystallisation could be produced – elongated prisms from [bmim][PF6] and trigonal bipyramids from [hmim][PF6]. These results suggest that ILs have potential value for the crystal engineering of pharmaceutically important molecules.

For full details, see the paper at:

Crystallisation control of paracetamol from ionic liquids

K. B. Smith, R. H. Bridson and G. A. Leeke

CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01796J

___________________________________________________________________________________________________

Gwenda KydGwenda 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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