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A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00026D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Thai T. H. Nguyen, Robert B. Hammond, Ioanna D. Styliari, Darragh Murnane, Kevin J. Roberts
A detailed inter-molecular (synthonic) analysis of terbutaline sulfate, an ionic addition salt for inhalation drug formulation, is related to its crystal morphology, the surface chemistry of the habit faces and hence to its crystal surface energy.
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Sr4Pb1.5Sb5O5Se8: a new mid-infrared nonlinear optical material with a moderate SHG response

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00084A, Paper
Yang Wang, Mengjia Luo, pei Zhao, Xiangli Che, Yunzhen Cao, Fu Qiang Huang
A new mid-infrared nonlinear optical oxyselenide, Sr4Pb1.5Sb5O5Se8, was successfully synthesized by traditional solid-state reaction. It crystallizes in the noncentrosymmetric space group Cm (No. 8) of the monoclinic system. The crystal...
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Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00204F, Paper
Zhi-Ping Shi, Guo-Bin Ren, Ming-Hui Qi, Zhong Li, Xiaoyong Xu
Based on reported isomorphism of Azoxystrobin (AZO) solvates, five novel AZO solvates, including dimethyl succinate solvate (AZO-DMS), ethyl butyrate solvate (AZO-EB), thiophene solvate (AZO-TP), furan solvate (AZO-FN), and 1,2-diethoxyethane solvate...
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Substituent effects on the crystallization mechanisms of 7-chloro-4-substituted-quinolines

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00214C, Paper
João P. P. Copetti, Paulo R. S. Salbego, Tainára Orlando, Jéssica M. L. Rosa, Gabriela F. Fiss, João P. G. de Oliveira, Mário L. A. A. Vasconcellos, Nilo Zanatta, Helio G. Bonacorso, Marcos A. P. Martins
The crystallization mechanisms of a series of fourteen 7-chloro-4-substituted-quinolines were proposed based on a retrocrystallization approach using the supramolecular cluster as demarcation.
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Syntheses of Nymphaea-like BiOCl with oxygen vacancies for effectively remove tetracycline hydrochloride

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00417K, Paper
Weidong Hou, Jia Yang, Haiming Xu, Dongya Li, Zhongwei Zou, Dongsheng Xia
Nymphaea-like BiOCl with oxygen vacancies (OVs) was successfully prepared by adjusting the pH of the precursor and using aspartic acid as surfactant. The as-fabricated samples were investigated by XRD, SEM,...
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Diminishing accessibility of electrophilic nickel(II) centres due to incorporation of a methylene spacer in the pendant side arm of a series of heterotrinuclear nickel(II)/sodium complexes: a DFT study using a homodesmotic equation

CrystEngComm, 2020, 22,2970-2977
DOI: 10.1039/D0CE00251H, Paper
Prasanata Kumar Bhaumik, Abhisek Banerjee, Tamal Dutta, Sudipta Chatterjee, Antonio Frontera, Shouvik Chattopadhyay
The ethoxy groups have a dual effect in hindering the attack of the pseudo-halides on the nickel(II) centre and also in stabilizing the complex by intra-molecular interactions.
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Effect of dilution in a hydrothermal process and post-synthetic annealing on the tailoring of hierarchical ZnO nanostructures

CrystEngComm, 2020, 22,3059-3069
DOI: 10.1039/D0CE00310G, Paper
Smriti Thakur, Sanjay K. Mandal
Morphology transformation and dimensionality change as a result of dilution and post-synthetic annealing are reported.
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Formation mechanism of porous rose-like WO3 and its photoresponse and stability study

CrystEngComm, 2020, 22,2945-2952
DOI: 10.1039/D0CE00185F, Paper
Jiacheng Yao, Min Zhang, Hongfei Yin, Muhammad Arif, Xiaoheng Liu
Fabrication of rose-like WO3 by chemical bath method.
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Influence of lamellar thickness on the transformation of isotactic polybutylene-1/carbon nanotube nanocomposites

CrystEngComm, 2020, 22,2990-2997
DOI: 10.1039/D0CE00112K, Paper
Yan-Kai Li, Yu-Ge Wang, Cui-Liu Fu, You-Liang Zhu, Zhan-Wei Li, Zhao-Yan Sun
The crystallization transformation from form II to form I in PB-1/CNT materials is mainly influenced by the lamellar thickness.
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Formation mechanism and size control of ceria nanocubes

CrystEngComm, 2020, 22,3033-3041
DOI: 10.1039/D0CE00224K, Paper
Chunyan Dong, Yan Zhou, Na Ta, Wenjie Shen
Ceria nanocubes of 10–20 nm were hydrothermally synthesized, involving Ce(OH)3 rods and small-sized CeO2 polyhedra/cubes as building blocks.
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An Sc-based coordination polymer with concaved superstructures: preparation, formation mechanism, conversion, and their electrochemistry properties

CrystEngComm, 2020, 22,2926-2932
DOI: 10.1039/D0CE00086H, Paper
Hualan Xu, Ran Liu, Yongmei Zhu, Jinjiang Li, Changfeng Wan, Hang Zhang, Chuying Ouyang, Shengliang Zhong
Scandium-based coordination polymer octahedrons with concaved surfaces have been fabricated. The formation mechanism was also investigated. Sc2O3 octahedrons were obtained after simple calcination in a N2 atmosphere.
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Highly porous aluminophosphates with unique three dimensional open framework structures from mild hydrothermal syntheses

CrystEngComm, 2020, 22,3070-3078
DOI: 10.1039/D0CE00075B, Paper
Yucheng Hao, Yang Pan, Yuan Lin, Linbo He, Guangjie Ge, Yu Ruan, Haida Zhou, Yang Xue, Kisan Koirala
Three novel highly porous aluminophosphates were synthesized through mild hydrothermal methods. Interestingly, among them, α-NaAlPO4(OH) is polar and exhibits moderate nonlinear optical properties with a short cutoff edge.
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Nanosheet-assembled carbonated hydroxyapatite microspheres prepared by an EDTA-assisted hydrothermal homogeneous precipitation route

CrystEngComm, 2020, 22,2884-2888
DOI: 10.1039/D0CE00305K, Communication
Mei-li Qi, Shengkun Yao, Xiao-Cun Liu, Xiaoning Wang, Fengkun Cui
Well-defined carbonated hydroxyapatite microspheres assembled from nanosheets were synthesized by a Na2EDTA-assisted hydrothermal homogeneous precipitation route.
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Flexible bifunctional monoethylphosphonate/carboxylates of Zn(II) and Co(II) reinforced with DABCO co-ligand: paradigmatic structural organization with pcu topology

CrystEngComm, 2020, 22,2933-2944
DOI: 10.1039/D0CE00275E, Paper
Anna Goldman, Beatriz Gil-Hernández, Simon Millan, Serkan Gökpinar, Christian Heering, Ishtvan Boldog, Christoph Janiak
The prototypal [M2(EtBCP)2(DABCO)0.5] MOFs, compliant with isoreticular expansion in two-dimensions, show flexibility manifested by a two-step CO2 adsorption isotherm, which might be associated to the “lever-action” of the metal-phosphonate moieties.
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A three-in-one crystal of mixed sized cucurbit[n]uril homologues

CrystEngComm, 2020, 22,2900-2903
DOI: 10.1039/D0CE00296H, Communication
Oksana Danylyuk, Volodymyr Sashuk
Crystallization-driven self-assembly of three macrocyclic members of the cucurbit[n]uril family is explained by the cumulative effect of multiple C–H⋯O hydrogen bonds.
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Step-by-step: uncommon SCSC transformation accompanied by stepwise change in the binding of a particular ligand within a mononuclear complex upon stepwise desolvation

CrystEngComm, 2020, 22,2895-2899
DOI: 10.1039/D0CE00379D, Communication
Andrey V. Gavrikov, Andrey B. Ilyukhin, Pavel S. Koroteev
Uncommon SCSC transformation when desolvation induces subtle changes within a mononuclear complex, namely a stepwise change in the binding of a particular ligand.
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Targeted crystal growth of uranium gallophosphates via the systematic exploration of the UF4–GaPO4–ACl (A = Cs, Rb) phase space

CrystEngComm, 2020, 22,3020-3032
DOI: 10.1039/D0CE00343C, Paper
Christian A. Juillerat, Vladislav V. Klepov, Mark D. Smith, Hans-Conrad zur Loye
The flux synthesis of a uranium gallophosphate and a uranium gallate, Cs4[UO2Ga2(PO4)4] and Cs2UO2Ga2O5, and 4 uranium phosphates, [Rb2Rb3.93Cl0.93][(UO2)5(PO4)5], Rb11[(UO2)8(PO4)9], Rb7.6[(UO2)8O8.6F0.4(PO4)2], and Rb6[(UO2)5O2(PO4)4], is reported.
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Enhanced near-infrared luminescence in Ln2Cd2 (Ln = Nd, Yb) heterotetranuclear complexes

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00341G, Paper
Yue Qi, Ou Sun, Yanyan Zhou, Yuan Yao, Zhenyu Cheng, Ting Gao, Hongfeng Li
Due to the effect of the combination of the rigid structure and synergistic interactions of two ligands on energy transfer, the Cd–Ln complexes show excellent NIR luminescence properties with the QYs reaching 0.34% for Nd3+ and 2.13% for Yb3+.
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Hydrothermal synthesis and tunable up-conversion white luminescence properties of KSc(MoO4)2:Ln3+ (Ln = Yb, Er, Tm and Ho) crystals

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00253D, Paper
Yini Mao, Li Jiang, Pengfei Xian, Qiongfen Fu, Shanshan Hu, Jun Yang
Pure hexagonal phase KSc(MoO4)2 crystals with a hexagonal block shape were successfully synthesized via a one-step hydrothermal method.
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An X-shaped cyano–carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00359J, Communication
Zhenfeng Zhang
An X-shaped CN⋯CO interaction, which plays a critical role in dictating the molecule conformation and crystal packing patterns, has been found to occur on the polar surface of (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.
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A theoretical insight on the rigid hydrogen-bonded network in the solid state structure of two zinc(II) complexes and their strong fluorescence behaviors

CrystEngComm, 2020, 22,3005-3019
DOI: 10.1039/D0CE00125B, Paper
Ipsita Mondal, Tanmoy Basak, Snehasis Banerjee, Shouvik Chattopadhyay
A reduced Schiff base used as a fluorescence chemo-sensor for selective detection of zinc(II). Strong fluorescence behaviors of two zinc(II) complexes are correlated with the presence of a rigid hydrogen-bonded network in their solid state structure.
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Lanthanide doped bismuth-based fluoride nanoparticles: controlled synthesis and ratiometric temperature sensing

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00435A, Paper
Pengpeng Lei, Ran An, Chengyu Li, Jing Feng, Hongjie Zhang
Bismuth-based nanoparticles, especially NaBiF4, have attracted extensive attention as hosts of lanthanides (Ln3+) ions and other luminescent ions in recent years. However, controllable synthesis of NaBiF4 nanoparticles remains a challenge....
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The impact of positional isomerism on electronic and photochromic properties of 1D zinc-based naphthalene diimide coordination polymers

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00025F, Paper
Pengfei Hao, Huihui Zhu, Yue Pang, Junju Shen, Yunlong Fu
The positional isomeric DPNDI ligands can effectively modulate the interfacial contacts of electron donors/acceptors and the efficiency of electronic/photochromic properties.
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Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00334D, Paper
Angelo Gavezzotti, Leonardo Lo Presti, Silvia Rizzato
A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.
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Ligand modulated the variable binuclear Cd2-SBU and structures of four layered coordination frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00513D, Paper
Mengdie Wang, Jian Zhang, Yun-Kai Sun, Jing Wei, Chunhong Tan, Xiao-Feng Wang
Four layered coordination polymers, namely, [Cd2(fuma)2(phen)2] (1), [Cd2(BDC)2(phen)2]·2DMF (2), [Cd2(NDC)2(phen)2]·0.5H2O (3), [Cd2(NDC)2(bipy)2]·2DMF (4) have been synthesized under solvo-thermal conditions (fuma = fumaric acid, H2BDC = 1,4-benzenedicarboxylic acid, H2NDC =1,4-naphthalenedicarboxylic acid,...
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Biological activity tuning of antibacterial urotropine via co-crystallization: synthesis, biological activity evaluation and computational insight

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00226G, Paper
Nida Tabassum, Panayiotis C. Varras, Fiza Arshad, Muhammad I. Choudhary, Sammer Yousuf
Urotropine (1) is a synthetic heterocyclic antibacterial agent.
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Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00288G, Paper
Anna V. Vologzhanina, Petr A. Buikin, Alexander A. Korlyukov
Analysis of supramolecular associates formed by Br⋯Br interactions in crystals of 204 polybromide and bromine-containing compounds has been carried out.
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New pronounced progress in the synthesis of group 5 polyoxometalates

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00315H, Highlight
Joanna Dopta, Lisa K. Mahnke, Wolfgang Bensch
This highlight summarizes new developments made in group 5 polyoxometalate science of high nuclearity clusters with focus on synthetic approaches.
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Solvatomorphism and phase transformation of CL-20: probing properties and investigating mechanisms

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00059K, Paper
Bochen Pan, Zhanzhong Wang, Yichun Shen, Liangxiao Wei, Hongyuan Wei, Leping Dang
Five novel CL-20 solvates were prepared and fully characterized, and the solvate formation and phase transformation processes were systematically investigated.
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N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives.

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00495B, Paper
John D. Wallis, Alun Christopher Garner, Songjie Yang
Methyl 2,6-diaminobenzoate and its bis-triphenylboron complex show hydrogen bonding from NH2 groups to both oxygen atoms of the carboxylic ester, and there is little difference in the lengths of these...
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Synthesis, Structural Characterization, Physicochemical Properties and Transformations of Dehydroevodiamine and Its Hydrochloride Salts

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00136H, Paper
Guoshun Zhang, xiaoqing shang, wei han, lifeng zhang, guolian ren, Shuqiu Zhang
As a quinazolinocarboline alkaloid, dehydroevodiamine (DHED) derived from Evodia rutaecarpa has recently gained attention because it improves memory failure in Alzheimer's mice. However, its solid forms, which have not yet...
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Repurposing of the anti-HIV drug Emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00474J, Communication
Gonzalo Campillo-Alvarado, Elizabeth Keene, Dale C. Swenson, Len R MacGillivray
We report supramolecular repurposing of Emtricitabine (FTC, trade name: Emtriva®), a blockbuster FDA-approved anti-HIV agent. FTC is revealed to act as a hydrogen-bonded cleft for bipyridine recognition. The supramolecular repurposing...
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Pseudosymmetric layers in high-Z' and P1 structures of organic molecules

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00302F, Paper
Carolyn Pratt Brock
Layers having obvious approximate symmetry higher than that of the overall 3-D crystal are present in 20–25% of the Z' > 4 and P1 organic structures archived in the Cambridge Structural Database. In some structures different types of layers alternate.
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Investigating the Melting Behaviour of Polymorphic Zeolitic Imidazolate Frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00408A, Paper
Open Access
Alice M Bumstead, María Laura Ríos Gómez, Michael Francis Thorne, Adam F. Sapnik, Louis Longley, Joshua Mark Tuffnell, Dean S Keeble, David A. Keen, Thomas Douglas Bennett
Recently, there has been growing interest in the amorphous states of metal–organic frameworks (MOFs). Particular focus has been given to melt-quenched MOF glasses. In this work, to improve our understanding...
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Two Co-based MOFs assembled from an amine-functionalized pyridinecarboxylate ligand: inorganic acid-directed structural variety and gas adsorption properties

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00475H, Paper
Zhenzhen Jiang, Ping Zhou, Tingting Xu, Lihui Fan, Simin Hu, Jingxian Chen, Yabing He
A pair of Co-based MOFs exhibited inorganic acid-driven structural diversities, and one of them displayed the C2H2 separation and purification potential.
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Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00501K, Paper
Dusan P Malenov, Snezana D Zaric
Cambrigde Structural Database search was performed in order to study stacking interactions of 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via their π-electrons. The search...
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Dynamic Characterization of Crystalline Fluorophores with Conformationally Flexible Tetrahydrocarbazole Frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00423E, Paper
Abraham Colin-Molina, Diego Velazquez-Chavez, Marcus Jellen, Lizbeth A. Rodríguez-Cortés, Miguel Eduardo Cifuentes Quintal, Gabriel Merino, Braulio Rodríguez-Molina
Two new compounds 2 and 3 and their deuterated analogues 2-d4 and 3-d4 have been prepared from Ullmann-type coupling reactions. Both showed good emissive properties in solution ΦF = 0.13...
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Facile One–pot Solvothermal Synthesis of CdTe Nanorods and Their Photoelectrical Properties

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00459F, Communication
Binnian Zhong, Weifeng Kang, Zhiwei Zhang, Linhui Zhang, Bin Ma
Uniform CdTe NRs were synthesized by a one-pot PVP-assisted solvothermal process under mild conditions. By adjusting the amounts of the surfactant, reducing agent and the reaction temperature, CdTe NRs with...
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Aarogya Setu app: HC seeks Centre’s response

Mandatory provision challenged in court




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More quarantine facilities to be arranged in Kasaragod

1,851 rooms ready for expatriates: Minister




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38 expatriates sent to quarantine in Thrissur

When the KSRTC buses with 38 Pravasis from the Nedumbassery airport reached Mammiyur near Guruvayur by 3.30 a.m., Minister for Local Self-Governments




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One from Ernakulam tests positive

Patient from Chennai suffers from kidney ailment also




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Trains leaves for Jharkhand with migrant workers

A special train carrying 1,053 migrant workers commenced journey from Kanhangad railway station to Jharkhand on Thrusday night. Following instructions




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Kannur airport all set to receive expatriates: Minister

First flight with passengers from Dubai to land on May 12




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Youth in quarantine dies of renal failure

He attended a wedding reception three weeks ago




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KHS online challenges for teenagers

To engage them in productive, safe activities




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10 Gulf returnees put in KTDC facility

Arrived at Cochin on Thursday




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5,000 acres of fallow land in capital to be used for farming

Part of Subhiksha Keralam project launched by govt.




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Organic vegetable project for expatriates

Kanjikuzhy panchayat to distribute 10 lakh vegetable saplings on May 20




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Hot lingerie on the hottest bods in the world!

Lingerie giant Victoria's Secret hosted its annual showing on November 15 in Miani Beach, Florida. Take a look at the latest, hottest collection!