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

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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Pine-like manganese dioxide for use in battery anodes

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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Will it crystallise?

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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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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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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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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HOT articles in June

Take a look at our HOT articles for the month of June and let us know your thoughts below. Remember, these are free to access for four weeks!

Crystal growth, transport phenomena and two-gap superconductivity in the mixed alkali metal (K1−zNaz)xFe2−ySe2 iron selenide
Maria Roslova, Svetoslav Kuzmichev, Tatiana Kuzmicheva, Yevgeny Ovchenkov, Min Liu, Igor Morozov, Aleksandr Boltalin, Andrey Shevelkov, Dmitry Chareev and Alexander Vasiliev
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C3CE42664E

Graphical Abstract

Free to access until 30th July 2014


Coordination assembly of Borromean structures
Mei Pan and Cheng-Yong Su
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00616J

Graphical Abstract

Free to access until 30th July 2014


Weak hydrogen and dihydrogen bonds instead of strong N–HO bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis
Magdalena Owczarek, Irena Majerz and Ryszard Jakubas
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00571F

 

Graphical Abstract

Free to access until 15th July 2014


Electroactive tetrathiafulvalene based pyridine-mono and -bis(1,2,3-triazoles) click ligands: synthesis, crystal structures and coordination chemistry
Thomas Biet and Narcis Avarvari
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00736K

 

Graphical Abstract

Free to access until 15th July 2014


A novel azobenzene covalent organic framework
Jian Zhang, Laibing Wang, Na Li, Jiangfei Liu, Wei Zhang, Zhengbiao Zhang, Nianchen Zhou and Xiulin Zhu
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00369A

 

Graphical Abstract

Free to access until 15th July 2014


The direct growth of a WO3 nanosheet array on a transparent conducting substrate for highly efficient electrochromic and electrocatalytic applications
Guo-fa Cai, Jiang-ping Tu, Ding Zhou, Lu Li, Jia-heng Zhang, Xiu-li Wang and Chang-dong Gu
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00404C

 

Graphical Abstract

Free to access until 15th July 2014


How to print a crystal structure model in 3D
Teng-Hao Chen, Semin Lee, Amar H. Flood and Ognjen Š. Miljanić
CrystEngComm, 2014, 16, 5488-5493
DOI: 10.1039/C4CE00371C 

Graphical Abstract

Free to access until 8th July 2014


Solid phase microextraction (SPME) combined with TGA as a technique for guest analysis in crystal engineering
Matthew J. Fischer and Alicia M. Beatty
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00419A  

Graphical Abstract

Free to access until 8th July 2014


Li2CO3 thin films fabricated by sputtering techniques: the role of temperature on their properties
Lander Rojo, Irene Castro-Hurtado, María C. Morant-Miñana, Gemma G. Mandayo and Enrique Castaño
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00476K 

Graphical Abstract

Free to access until 8th July 2014


Glycine homopeptides: the effect of the chain length on the crystal structure and solid state reactivity
Aaron J. Smith, Farukh I. Ali and Dmitriy V. Soldatov
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00630E

Graphical Abstract

Free to access until 8th July 2014


A study of the step-flow growth of the PVT-grown AlN crystals by a multi-scale modeling method
Wei Guo, Julia Kundin, Matthias Bickermann and Heike Emmerich
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00175C

Graphical Abstract

Free to access until 8th July 2014


Synthesis of ferromagnetic cobalt nanoparticle tipped CdSe@CdS nanorods: critical role of Pt-activation
Lawrence J. Hill, Nathaniel E. Richey, Younghun Sung, Philip T. Dirlam, Jared J. Griebel, In-Bo Shim, Nicola Pinna, Marc-Georg Willinger, Walter Vogel, Kookheon Char and Jeffrey Pyun
CrystEngComm, 2014, Advance Article
DOI: 10.1039/C4CE00680A

Graphical Abstract

Free to access until 8th July 2014

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Top 10 most downloaded CrystEngComm articles

During the first quarter of 2014 (January, February and March) the most downloaded CrystEngComm articles were:

Layered organic–inorganic hybrid perovskites: structure, optical properties, film preparation, patterning and templating engineering 
Ziyong Cheng and Jun Lin 
CrystEngComm, 2010, 12, 2646-2662 
DOI: 10.1039/C001929A 

Rare earth fluorides upconversion nanophosphors: from synthesis to applications in bioimaging 
Song Wang, Jing Feng, Shuyan Song and Hongjie Zhang 
CrystEngComm, 2013, 15, 7142-7151 
DOI: 10.1039/C3CE40679B  

The synthesis of a novel Ag–NaTaO3 hybrid with plasmonic photocatalytic activity under visible-light 
Dongbo Xu, Min Chen, Shuyan Song, Deli Jiang, Weiqiang Fan and Weidong Shi 
CrystEngComm, 2014, 16, 1384-1388 
DOI: 10.1039/C3CE41919C 

Facile Cl-mediated hydrothermal synthesis of large-scale Ag nanowires from AgCl hydrosol  
Wenlong Yang, Jingjing Li, Yijun Zhong, Haisheng Qian, Zhengquan Li and Yong Hu 
CrystEngComm, 2013, 15, 2598-2600 
DOI: 10.1039/C3CE26925F  

Synthesis of Cu2O/ZnO hetero-nanorod arrays with enhanced visible light-driven photocatalytic activity  
Xinwei Zou, Huiqing Fan, Yuming Tian and Shijian Yan 
CrystEngComm, 2014, 16, 1149-1156 
DOI: 10.1039/C3CE42144A 

A new synthetic route to hollow Co3O4 octahedra for supercapacitor applications 
Yuebin Cao, Fangli Yuan, Mingshui Yao, Jin Ho Bang and Jung-Ho Lee 
CrystEngComm, 2014, 16, 826-833 
DOI: 10.1039/C3CE41840E  

Enhanced reactive oxygen species on a phosphate modified C3N4/graphene photocatalyst for pollutant degradation 
YuLin Min, Xian Feng Qi, QunJie Xu and YouCun Chen 
CrystEngComm, 2014, 16, 1287-1295 
DOI: 10.1039/C3CE41964A 

Synthesis of graphene–ZnO nanorod nanocomposites with improved photoactivity and anti-photocorrosion  
Zhang Chen, Nan Zhang and Yi-Jun Xu 
CrystEngComm, 2013, 15, 3022-3030 
DOI: 10.1039/C3CE27021A  

Characterizing crystal growth by oriented aggregation 
R. Lee Penn and Jennifer A. Soltis 
CrystEngComm, 2014, 16, 1409-1418 
DOI: 10.1039/C3CE41773E  

Polymorphism in cocrystals: a review and assessment of its significance  
Srinivasulu Aitipamula, Pui Shan Chow and Reginald B. H. Tan 
CrystEngComm, 2014, 16, 3451-3465 
DOI: 10.1039/C3CE42008F

Interesting? Let us know your thoughts in the comment section below:

Direct submissions to CrystEngComm can be made here: http://mc.manuscriptcentral.com/ce

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