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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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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WO3 nanostructures for exhaust fume gas sensing

As the number of cars continues to increase, the problem of hazardous exhaust fumes such as nitrogen dioxide (NO2) becomes more pressing.  New gas sensors are required to determine the quantities of these gases quickly and accurately.  These are often made of metal oxide semiconductors, including tungsten trioxide (WO3), which are easily fabricated, low cost materials.  Nano-sized structures typically possess better gas adsorption properties than the bulk material due to favourable surface effects but particles of different shapes (morphologies) could also have different gas-sensing properties.

A new paper presents a method of producing three different morphologies of WO3 nanostructures and studies their gas-sensing abilities.  In the simple hydrothermal synthesis, control of morphology is achieved using different amounts of citric acid, thereby changing the number of available carboxyl-groups.  This produces nanoparticles (0D), nanoplates (2D) and hierarchical microspheres (3D).  Among these 3 morphologies, the hierarchical structures are found to show the best gas-sensing properties towards NO2 (see diagram below), with a high sensitivity, a fast response time and operating at a relatively low temperature (200oC).

WO3 nanostructures as gas sensors

Authors conclude that this is due to an increased number of defects present in the structure which increases the number of gas adsorption sites on the surface, while their internal structure accelerates transport of the gas molecules to the sensing sites.

For more information, see the full article at:

Carboxyl-directed hydrothermal synthesis of WO3 nanostructures and their morphology-dependent gas-sensing properties

Shouli Bai, Kewei Zhang, Xin Shu, Song Chen, Ruixian Luo, Dianqing Li and Aifan Chen

CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01167H

_____________________________________________________________________________________________________

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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Celebrating the IYCr

On behalf of Leonard R. MacGillivray, Chair, CrystEngComm Editorial Board

It gives us great pleasure to assemble a series of issues of CrystEngComm that celebrates 2014 as the International Year of Crystallography (IYCr2014).

Since its inception in 1999, CrystEngComm has been the go-to journal for publishing the highest-quality work in crystal engineering. It was the first online-only journal of the Royal Society of Chemistry and was among the very first to spur and foster an online scientific community.

During the last 15 years, CrystEngComm has witnessed and ushered explosive growth in the field of crystal engineering, as demonstrated by the increase in number of articles published from 9 in 1999 to 1325 in 2013. Indeed, the field of crystal engineering itself now has a highly-successful Gordon Research Conference (GRC) devoted to the subject. Clearly, the launch of CrystEngComm has supported crystal engineering and its numerous sub-areas as the field has developed.

A celebration provides an opportunity to both reflect and look forward. I personally recall travelling as an undergraduate student on a flight to a Chemical Institute of Canada Conference in 1992 and sitting next to a professor who was also travelling to attend the meeting. At that time, I was just beginning to learn how to grow single crystals, as well as collect and solve X-ray data. Our experiments in those days were conducted on a conventional Enraf-Nonius CAD-4 point-detector diffractometer. Data collection times were on the order of days to weeks.

While I had only been a researcher for about one year, in a conversation with the professor I was comfortable enough to remark that, “You really gain a great deal of confidence about chemistry once you have determined a crystal structure”. Clearly, I was already ‘hooked’, at an early stage, by the process of gathering and analysing X-ray data and the insight gained from the X-ray experiment.

Over the past 15 years, CrystEngComm has made many strides scientifically, meaning that we are able to readily draw on an international community to celebrate IYCr2014. To that end, we have assembled a series of issues edited by prominent researchers in crystal engineering that provide a global celebration from regions including:

Asia-Pacific http://rsc.li/iycr-asia-pacific
India http://rsc.li/iycr-india
North America http://rsc.li/iycr-north-america
Europe & South Africa http://rsc.li//iycr-europe-south-africa

Each issue contains a series of papers that reflects the wide breath and scope of crystal engineering and modern crystallographic techniques being studied in each region.

Our deepest thanks and gratitude are extended to the Guest Editors (pictures L-R below):

  • Michaele Hardie, University of Leeds, UK (CrystEngComm Editorial Board Member)
  • Dario Braga, University of Bologna, Italy (first CrystEngComm Scientific Editor)
  • Rahul Banerjee, CSIR-National Chemical Laboratory, India (CrystEngComm Associate Editor)
  • J. J. Vittal, National University of Singapore, Singapore
  • Stuart Batten, Monash University, Australia
  • Christer Aakeröy, Kansas State University, USA (CrystEngComm Associate Editor)
  • Tomislav Friščić, McGill University, Canada (CrystEngComm Editorial Board Member)

As well as the CrystEngComm staff, for their dedication and hard work to bring such a global effort together.

IYCr Guest Editors

Guest Editors of IYCr themed issues

All four IYCr14 themed issues have been very successful and I encourage you to take an opportunity to review all of them.

Much change has been realized in crystal engineering and X-ray diffraction during the past two decades. A major change in this regard has been the implementation of charge-coupled device (CCD) detectors, which enable typical data collection times on the order of hours versus days or weeks. The number of structures in the Cambridge Structural Database (CSD) has increased from roughly 200,000 to 700,000 during the time period (one million is coming quickly), which provides the all-important data for crystal engineers to develop improved understandings of structural relationships between solids.

Moreover, with data collection times becoming shorter and shorter, the field of crystal engineering can be expected to deliver even greater insights into the structures and dynamics of crystalline solids. Let us keep each other posted in CrystEngComm.

Len MacGillivray

Leonard R. MacGillivray, Chair, CrystEngComm Editorial Board

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International Conference on Structural Chemistry of Molecules and Materials

The Royal Society of Chemistry is proud to jointly host the International Conference on Structural Chemistry of Molecules and Materials (SCOMM14) with the University of Calcutta, Jadavpur University and IISER-Kolkata.

It will take place at the Center for Research in Nanoscience and Nanotechnology (CRNN), University of Calcutta from the 30th November to 2nd December 2014.

CRNN

The conference is being organized to celebrate the International Year of Crystallography (IYCr) and covers contemporary problems of crystal engineering, materials synthesis, chemical structure and dynamics.

Confirmed Speakers

Professor Gautam Desiraju (IIS Bangalore)

Professor Kumar Biradha (IIT Kharagpur)

Professor Neil Champness (University of Nottingham)

Professor Susan Bourne (University of Cape Town)

Professor Len MacGillivray (University of Iowa)

Professor Russell Morris (University of St Andrew’s)

Professor Chilla Malla Reddy (IISER Kolkata)

Professor George Shimizu (University of Calgary)

Professor Michael Ward (University of Sheffield)

It will focus on all aspects of structural chemistry, including multidisciplinary areas, and will offer the opportunity for scientists from many different countries to exchange their scientific experience as well as to intensify their cooperation to partners.

For full details of confirmed speakers, venue information, and registration. See the website.

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Pharmaceutical nanocrystals grown in captivity

Nano-sized crystals (or nanocrystals) have better solubilities and dissolution characteristics than larger crystals do.   Preparation of nanocrystals of drug molecules is therefore of interest to the pharmaceutical industry, particularly in cases where poor solubility is an issue.  However, preparation of crystals of the desired size and crucially, the correct polymorph, is not straightforward.  Problems include the long times required and the unwanted formation of amorphous material. One promising method of nanocrystal preparation  is to grow crystals in pores where the size of the pores limits the size of the crystals formed.

A recent paper in CrystEngComm by Myerson and co-workers reports the growth of three nanocrystals of pharmaceutical ingredients (APIs) – ibuprofen, fenofibrate and griseofulvin – using silica, where the pores of the silica structure provide so-called rigid confinement. The formation process is simple, involving loading of the API into the silica, washing to remove any API adhering to the surface (rather than inside the pores, see diagram below), crystallisation and drying. These steps can be varied to optimise the outcomes.

Preparation of nanocrystals via rigid constrainment

The nanocrystals exhibit enhanced solubilities and improved stabilities, due to the protection offered from e.g. moisture by the pores. The pores also limit possible reorganisations which would result in undesired crystal forms. The authors also highlight that the samples can be directly formulated into capsules without any additional steps, decreasing the formulation time significantly.

Read the full paper for more information:

Formation of organic molecular nanocrystals under rigid confinement with analysis by solid state NMR
X. Yang, T. C. Ong, V. K. Michaelis, S. Heng, J. Huang, R. G. Griffin and A. S. Myerson
CrystEngComm, 2014, DOI: 10.1039/C4CE01087F, Paper

___________________________________________________________________________________________________

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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