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

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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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September’s HOT articles

Please take a look at Autumn’s 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 

The effect of NH4+ on shape modulation of La1−xSrxMnO3 crystals in a hydrothermal environment
Keke Huang, Wenchun Feng, Long Yuan, Jiaxin Zhang, Xuefeng Chu, Changmin Hou, Xiaofeng Wu and   Shouhua Feng
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01332H 

Graphical Abstract 

Free to access until 27th October 2014 


 

Effects of surroundings on upconversion luminescent properties of rare earth luminescence centers
Jiayin Zhang, Feng Qin, Hua Zhao, Xin Yang, Xitian Zhang, Xuanzhang Wang, Hong Gao, Zhiguo Zhang and Wenwu Cao
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01441C 

Graphical Abstract 

Free to access until 27th October 2014 


 

Metal–organic frameworks as hosts for nanoparticles
Christoph Rösler and Roland A. Fischer
CrystEngComm, 2015, Advance Article
DOI: 10.1039/C4CE01251H  

Graphical Abstract 

Free to access until 17th October 2014  


Low-temperature crystal growth of aluminium-doped zinc oxide nanoparticles in a melted viscous liquid of alkylammonium nitrates for fabrication of their transparent crystal films
Hiroki Kaneko, Takanari Togashi, Takashi Naka, Manabu Ishizaki, Katsuhiko Kanaizuka, Masatomi Sakamotoa and Masato Kurihara
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01336K 

Graphical Abstract 

Free to access until 17th October 2014 


Charged nanoparticles crystallizing and controlling crystallization: from coatings to nanoparticle surfactants to chemical amplifiers
Bartosz A. Grzybowski
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00689E 

Graphical Abstract 

Free to access until 17th October 2014

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Modulating the MOF

Posted on behalf of Josh Campbell, web writer for CrystEngComm

A new paper by Behrens and co-workers in CrystEngComm details the modulated syntheses of a Zinc-fumarate MOF in both water and DMF. The authors performed kinetic studies for each synthesis, showing that, contrary to what was expected, the modulator increased the rate of formation of the MOF in DMF.

Modulating agents (usually monocarboxylic acids) are added to a MOF reaction mixture to increase the reproducibility and crystallinity of the final product. In coordination modulation, the modulating agent competes with the organic linkers in binding to the metal centre, preventing the formation of impurities but slowing down the reaction. In this current work, the authors chose formic acid as their modulator and performed in situ energy dispersive x-ray diffraction, which allowed for quantitative kinetic data to be produced.

MOF crystals

When the authors carried out the synthesis in water, the modulating agent behaved as expected, decreasing the nucleation and growth rates as the formic acid concentration increased. However, when formic acid was added to the DMF-containing reaction mixture, the rate of growth increased. The authors theorise this occurs due to trace water in their commercial formic acid which they investigated by keeping the formic acid concentration constant but increasing water content. This showed remarkable results, increasing the rate constant by 2 orders of magnitude.

By observing that both the presence of a modulator and the water concentration have a large effect on the crystal formation, the authors added to the body of evidence that successful MOF syntheses are highly dependent on subtle changes in reagents and conditions.

Read the full article to find out more

Insight into the mechanism of modulated syntheses: in situ synchrotron diffraction studies on the formation of Zr-fumarate MOF
Gesa Zahn, Philip Zerner, Jann Lippke, Fabian L. Kempf, Sebastian Lilienthal, Christian A. Schröder, Andreas M. Schneidera and Peter Behrens
CrystEngComm, 2014, 16, 9198-9207


Josh Campbell Josh Campbell is a PhD student, currently at the University of Southampton, UK studying crystal structure prediction of organic semiconductors. He received his BSc from the University of Bradford.
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Illuminating protein crystal growth

The quality of protein crystals can sometimes make study of their structure by X-ray crystallography challenging.   Producing higher quality crystals could be facilitated by a better understanding of the crystal growth process.

One method of achieving this  involves inserting a small fluorescent dye into a protein (to form an F-protein) and adding this labelled protein to the crystallising protein.  The distribution, orientation and incorporation efficiency of the F-protein during the growth of the crystals can be studied optically using techniques including polarisation microscopy (see diagram below).

A new paper describes the use of three different F-proteins, each incorporating the dye DY-632-01 NHS ester, to study the crystallisation of the three unlabelled proteins.  This enabled visualisation of the crystal growth habits, symmetry and history as well as the distribution of the F-proteins.

In some cases, the F-proteins are preferentially incorporated into the growing crystal and can act as tracers.  Alternatively, they may not be incorporated at all and provide information about the biophysical factors which affect crystal growth (such as charge distribution and hydrophobicity).

As different F-proteins behave differently during the crystallisation of a given unlabelled protein, repeating the crystallisation experiment with different F-proteins can provide complementary information.

The distribution of F-proteins is not uniform throughout the crystal and authors conclude that that the diffraction quality of the crystal is position dependent. The incorporation of F-proteins may allow areas of higher diffraction quality to be identified.

For more information, read the full paper:

Illuminating protein crystal growth using fluorophore-labelled proteins
Alaa Adawy, Willem J. P. van Enckevort, Elisabeth S. Pierson, Willem J. de Grip and Elias Vlieg
CrystEngComm, 2014, DOI: 10.1039/C4CE01281J

__________________________________________________________________________________________________

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

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August’s HOT papers

Please take a look at our new batch of HOT articles and enjoy reading in the August sunshine! These 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

Illuminating protein crystal growth using fluorophore-labelled proteins
Alaa Adawy, Willem J. P. van Enckevort, Elisabeth S. Pierson, Willem J. de Grip and Elias Vlieg
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01281J

Graphical Abstract

Free to access until 17th October 2014


Towards understanding P-gp resistance: a case study of the antitumour drug cabazitaxel
U. Baisch and L. Vella-Zarb
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01279H

Graphical Abstract

Free to access until 17th October 2014


Encapsulated Cd3P2 quantum dots emitting from the visible to the near infrared for bio-labelling applications
Liping Ding, Shulian He, Dechao Chen, Mei Huang, Jinzhang Xu, Stephen G. Hickey, Alexander Eychmüller, Shu-Hong Yu and Shiding Miao
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01041H

Graphical Abstract

Free to access until 11th September 2014


Melting point–solubility–structure correlations in multicomponent crystals containing fumaric or adipic acid
Eustina Batisai, Alban Ayamine, Ornella E. Y. Kilinkissa and   Nikoletta B. Báthori
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE01298D

Graphical Abstract

Free to access until 11th September 2014


Cocrystals of telmisartan: characterization, structure elucidation, in vivo and toxicity studies
Renu Chadha, Swati Bhandari, Jamshed Haneef, Sadhika Khullar and Sanjay Mandal
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00797B

Graphical Abstract

Free to access until 9th September 2014


Orthogonal halogen and hydrogen bonds involving a peptide bond model
Vera Vasylyeva, Susanta K. Nayak, Giancarlo Terraneo, Gabriella Cavallo, Pierangelo Metrangolo and Giuseppe Resnati
CrystEngComm, 2014, 16, 8102-8105
DOI: 10.1039/C4CE01514B

Graphical Abstract

Free to access until 9th September 2014

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Al-based MOFS for heat distribution

The use of fossil fuel-powered vapour compressors for the allocation of hot and cold air makes a significant contribution to global warming. A greener alternative involves reversible adsorption and desorption of a working fluid (often water) in adsorption heat pumps (AHPs) or adsorption chillers (ADCs), concepts originally devised by Michael Faraday in 1848.

The limiting factor when using MOF-based AHPs and ADCs is the rate of heat transfer. In this light, Al-based MOFs provide an attractive target as Al can not only provide a heat-conducting surface, but is also naturally abundant and of low toxicity.

Heat transfer MOFS

MOFs for heat transfer

In their recent paper in CrystEngComm, de Lange, Gascon and co-workers evaluate a series Al-based MOFs for use in AHPs and ADCs. Of all the materials they tested, the most favourable characteristics were shown by the compound designated CAU-10-H, a material comprised of [Al–OH]2+ chains linked together by isophthalic acid, (CAU is Christian-Albrechts-Universität, where the compounds were first developed). 

In the presence of hydrochloric acid, CAU-10-H can be grown directly on to γ-alumina beads or metallic aluminium. These systems show good water adsorption and stability.  Up to 38kJ of heat can be withdrawn in the evaporator of an AHP/ADC per square metre of Al-coated surface, suggesting further study and development of Al-MOFs is worthwhile.

For more details, read the full paper:

Crystals for sustainability – structuring Al-based MOFs for the allocation of heat and cold
M. F. de Lange, C. P. Ottevanger, M. Wiegman, T. J. H. Vlugt, J. Gascon and F. Kapteijn
CrystEngComm, 2014, DOI: 10.1039/C4CE01073F


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

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Call for papers: 2015 themed issues

We are delighted to announce two 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

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: 6th 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

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.

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.

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.

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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July’s HOT articles

Here is July’s batch of HOT articles – remember, these 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.

Water crystallization to create ice spacers between graphene oxide sheets for highly electroactive graphene paper
Kunfeng Chen, Fei Liu, Shuyan Song and Dongfeng Xue
CrystEngComm, 2014, 16, 7771-7776
DOI: 10.1039/C4CE01030B

Graphical Abstract

Free to access until 20th August 2014


Efficient solvent-controlled crystallization of pure polymorphs of 1-nitro-4-(4-nitrophenylmethylthio)benzene
Chong-Qing Wan, Ai-Min Li, Shaeel A. Al-Thabaiti, El-Sayed H. El-Mosslamy and Thomas C. W. Mak
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00753K

Graphical Abstract

Free to access until 13th August 2014


Synthesis of Cu2−xS nanocrystals induced by foreign metal ions: phase and morphology transformation and localized surface plasmon resonance
Haihang Ye, Aiwei Tang, Chunhe Yang, Kai Li, Yanbing Hou and   Feng Teng
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00945B

Graphical Abstract

Free to access until 13th August 2014


Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study
Roberto Centore, Mauro Causà, Francesca Cerciello, Fabio Capone and Sandra Fusco
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00956H

Graphical Abstract

Free to access until 7th August 2014


Evolution of ZnO microstructures from hexagonal disk to prismoid, prism and pyramid and their crystal facet-dependent gas sensing properties
Nan Qin, Qun Xiang, Hongbin Zhao, Jincang Zhang and Jiaqiang Xu
CrystEngComm, 2014, 16, 7062-7073
DOI: 10.1039/C4CE00637B

Graphical Abstract

Free to access until 4th August 2014


Bulk growth and nonlinear optical properties of thulium calcium oxyborate single crystals
Yanqing Liu, Fapeng Yu, Zhengping Wang, Shuai Hou, Lei Yang, Xinguang Xu and Xian Zhao
CrystEngComm, 2014, 16, 7141-7148
DOI: 10.1039/C4CE00869C   

Graphical Abstract

Free to access until 4th August 2014


 

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