scholarly journals Comments on DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol by Nuray Yıldırım, Neslihan Demir, Gökhan Alpaslan, Bahadir Boyacıoğlu, Mustafa Yıldız, and Huseyin Ünver, published in the Journal of the Serbian Chemical Society, volume 83, issue 6, 2018, pp. 707-721

2019 ◽  
Vol 84 (1) ◽  
pp. 111-116
Author(s):  
Marko Rodic
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Dft Calculation ◽  
Structural Model ◽  
Chemical Society ◽  
Cambridge Crystallographic Data Centre ◽  
X Ray Diffraction ◽  
Anion Sensing ◽  
X Ray ◽  
Data Centre

The crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)- phenol, recently published by Y?ld?r?m et al. in J. Serb. Chem. Soc. 83 (2018) 707?721, is revised. Refinement of the new structural model against original X-ray diffraction data, deposited with the Cambridge Crystallographic Data Centre, proved that the compound studied by single crystal X-ray diffraction was actually (E)-4-chloro-2-((pyridin-3-ylimino)methyl)phenol.

The new barium compound Ba4Al7+x: formation and crystal structure

2016 ◽  
Vol 71 (5) ◽  
pp. 611-619 ◽  
Author(s):  
Yurii Prots ◽  
Felix Lange ◽  
Christina Drathen ◽  
Marcus Schmidt ◽  
Yuri Grin
Keyword(s):  
Crystal Structure ◽  
Structural Model ◽  
Model Space ◽  
Binary Compound ◽  
Formation Temperature ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Laves Phases ◽  
X Ray

AbstractCombining laboratory X-ray powder diffraction with in-situ high-temperature synchrotron experiments and differential scanning calorimetry, it has been shown that Ba21Al40, Ba3Al5, Ba7Al10 and Ba4Al5 decompose peritectically at 914, 826, 756, and 732°C, respectively. In addition, a new binary compound with the composition Ba4Al7+x (x = 0.17) and the formation temperature of 841°C was found. The initial structural model (space group P63/mmc, a = 6.0807(1), c = 39.2828(8) Å) with four Ba and five Al crystallographic positions was developed. It is based on the intergrowth concept involving the neighboring Ba21Al40 and Ba3Al5 phases and the derived atomic arrangement is subsequently refined using X-ray diffraction data. The crystal structures of all phases in the Ba–Al system, except BaAl4, exhibit Kagomé nets of aluminum atoms resembling those observed for the B atoms in the Laves phases AB2. In the crystal structure of Ba4Al7+x, single Kagomé layers alternate with double slabs (MgZn2 motif) along [001] and are separated by Ba cations. Intergrowth features of Ba4Al7+x are discussed together with the neighboring Ba–Al compounds and Sr5Al9.

scholarly journals Synthesis, crystal structure and biological activity of copper(II) complex with 4-nitro-3-pyrazolecarboxylic ligand

2020 ◽  
Vol 85 (7) ◽  
pp. 885-895
Author(s):  
Milica Kosovic ◽  
Sladjana Novakovic ◽  
Zeljko Jacimovic ◽  
Nedeljko Latinovic ◽  
Nada Markovic ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Octahedral Coordination ◽  
Biological Research ◽  
Coordination Geometry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Database ◽  
Commercial Fungicide

The reaction of 4-nitro-3-pyrazolecarboxylic acid and Cu(OAc)2?H2O in ethanol resulted in a new coordination compound [Cu2(4-nitro-3- -pzc)2(H2O)6]2H2O (4nitro-3pzc = 4-nitro-3-pyrazolecarboxylate). The compound was investigated by means of single-crystal X-ray diffraction and infrared spectroscopy. The biological activity of the complex was also tested. In the crystal structure of [Cu2(4nitro-3-pzc)2(H2O)6]2H2O, the Cu(II) ion is in a distorted [4+2] octahedral coordination due to the Jan?Teller effect. A survey of the Cambridge Structural Database showed that the octahedral coordination geometry is generally rare for pyrazole-bridged Cu(II) complexes. In the case of Cu(II) complexes with the 3-pyrazolecarboxylato ligands, no complexes with a similar octahedral coordination geometry have been reported. Biological research based on determination of the inhibition effect of the commercial fungicide Cabrio top and the newly synthesized complex on Ph. viticola were performed using the phytosanitary method.

Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives

2020 ◽  
Vol 76 (7) ◽  
pp. 673-680
Author(s):  
Małgorzata Szczesio ◽  
Katarzyna Gobis ◽  
Izabela Korona-Głowniak ◽  
Ida Mazerant-Politowicz ◽  
Dagmara Ziembicka ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Nmr Spectroscopy ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Essential Role ◽  
X Ray Diffraction ◽  
X Ray ◽  
Zwitterionic Form ◽  
Solvent Molecules

Four new picolinohydrazonamide derivatives, namely, 6-methyl-N′-(morpholine-4-carbonothioyl)picolinohydrazonamide, C12H17N5OS, 6-chloro-N′-(morpholine-4-carbonothioyl)picolinohydrazonamide methanol monosolvate, C11H14ClN5OS·CH3OH, 6-chloro-N′-(4-phenylpiperazine-1-carbonothioyl)picolinohydrazonamide, C17H19ClN6S, and 6-chloropicolinohydrazonamide, C6H7ClN4, have been synthesized and characterized by NMR spectroscopy and single-crystal low-temperature X-ray diffraction. In addition, their antibacterial and anti-yeast activities have been determined. The first three compounds adopt the zwitterionic form in the crystal structure regardless of the presence or absence of solvent molecules in the structure. They also adopt the same symmetry, i.e. P21/c (P21/n), unlike the fourth structure which is chiral and has the space group P212121. For all the studied cases, intermolecular N—H...O and N—H...N hydrogen bonds play an essential role in the formation of the structures.

scholarly journals Redetermination of Mg2B25 based on single-crystal X-ray data

2012 ◽  
Vol 68 (6) ◽  
pp. i50-i50 ◽  
Author(s):  
Luca Bindi ◽  
Alessandro Figini Albisetti ◽  
Giovanni Giunchi ◽  
Luciana Malpezzi ◽  
Norberto Masciocchi
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structural Model ◽  
Structure Type ◽  
Site Symmetry ◽  
Metal Boride ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anisotropic Displacement Parameters

The crystal structure of Mg2B25, dimagnesium pentaeicosaboride, was reexamined from single-crystal X-ray diffraction data. The structural model previously reported on the basis of powder X-ray diffraction data [Giunchi et al. (2006). Solid State Sci. 8, 1202–1208] has been confirmed, although a much higher precision refinement was achieved, leading to much smaller standard uncertainties on bond lengths and refined occupancy factors. Moreover, all atoms were refined with anisotropic displacement parameters. Mg2B25 crystallizes in the β-boron structure type and is isostructural with other rhombohedral compounds of the boron-rich metal boride family. Magnesium atoms are found in interstitial sites on special positions (two with site symmetry .m, one with .2 and one with 3m), all with partial occupancies.

Experimental, DFT Calculation, Biological Activity, Anion Sensing Application Studies and Crystal Structure of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol

2018 ◽  
Vol 48 (1-2) ◽  
pp. 32-46
Author(s):  
Hüseyin Ünver ◽  
Bahadir Boyacioglu ◽  
Celal Tuğrul Zeyrek ◽  
Devrim Yolal ◽  
Mustafa Yıldız ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Dft Calculation ◽  
Anion Sensing ◽  
Sensing Application ◽  
Methyl Benzene

Crystal structure determination of the silver carboxylate dimer [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods

2011 ◽  
Vol 26 (4) ◽  
pp. 313-320 ◽  
Author(s):  
Thomas N. Blanton ◽  
Manju Rajeswaran ◽  
Peter W. Stephens ◽  
David R. Whitcomb ◽  
Scott T. Misture ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Structural Model ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Alkyl Side Chains ◽  
Silver Carboxylate

High-resolution powder X-ray diffraction has been used to determine the crystal structure of silver behenate, [Ag(O2C(CH2)20CH3]2. Using CASTEP density functional plane wave pseudopotential techniques to obtain an optimized structural model, Rietveld refinement of the structure gives Rwp = 8.66%. The unit cell is triclinic, space group P1, with cell dimensions of a = 4.1769(2) Å, b = 4.7218(2) Å, c = 58.3385(1) Å, α = 89.440(3)°, β = 89.634(3)°, γ = 75.854(1)°. The structure is characterized by an 8-membered ring dimer of Ag atoms and carboxyl groups with a fully extended all-trans configuration of the alkyl side chains. The dimers are joined by four-membered Ag-O rings creating a polymeric network, giving rise to one-dimensional chains along the b-axis. This structure is supported by EXAFS measurements of the local structure around the silver atoms and IR measurements.

scholarly journals Synthesis of FeN4at 180 GPa and its crystal structure from a submicron-sized grain

2018 ◽  
Vol 74 (10) ◽  
pp. 1392-1395 ◽  
Author(s):  
Maxim Bykov ◽  
Saiana Khandarkhaeva ◽  
Timofey Fedotenko ◽  
Pavel Sedmak ◽  
Natalia Dubrovinskaia ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diamond Anvil Cell ◽  
Structural Model ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Wyckoff Position ◽  
Diamond Anvil ◽  
Laser Heated

Iron tetranitride, FeN4, was synthesized from the elements in a laser-heated diamond anvil cell at 180 (5) GPa and 2700 (200) K. Its crystal structure was determined based on single-crystal X-ray diffraction data collected from a submicron-sized grain at the synchrotron beamline ID11 of ESRF. The compound crystallizes in the triclinic space groupP\overline{1}. In the asymmetric unit, the Fe atom occupies an inversion centre (Wyckoff position 1d), while two N atoms occupy general positions (2i). The structure is made up from edge-sharing [FeN6] octahedra forming chains along [100] and being interconnected through N—N bridges. N atoms formcatena-poly[tetraz-1-ene-1,4-diyl] anions [–N=N—N—N–]∞2−running along [001]. In comparison with the previously reported structure of FeN4at 135 GPa [Bykovet al.(2018).Nat. Commun.9, 2756], the crystal structure of FeN4at 180 GPa is similar but the structural model is significantly improved in terms of the precision of the bond lengths and angles.

Structural reinvestigation of the photoluminescent complex [NdCl2(H2O)6]Cl

2013 ◽  
Vol 69 (9) ◽  
pp. 1002-1005 ◽  
Author(s):  
Kuan-Ying Hsieh ◽  
El-Eulmi Bendeif ◽  
Sebastien Pillet ◽  
Abdelatif Doudouh ◽  
Dominik Schaniel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Structural Model ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Crystalline Material ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network

The structure of the photoluminescent compound hexaaquadichloridoneodymium(III) chloride has been redetermined from single-crystal X-ray diffraction data at 100 K, with the aim of providing an accurate structural model for the bulk crystalline material. The crystal structure may be described as a network of [NdCl2(H2O)6]+cations with distorted square-antiprism geometry around the NdIIIcentre. The NdIIIcation and the nonbonded Cl−anion are both located on twofold symmetry axes. The crystal packing consists of three different neodymium pairs linked by a three-dimensional network of O—H...Cl intermolecular interactions. The pair distribution function (PDF) calculated from the experimentally determined structure is used for the discussion of the local structure.

scholarly journals K1+2xNi1−xFe2(AsO4)3(x= 0,125): un nouvel arséniate à structure de type α-CrPO4

2017 ◽  
Vol 73 (2) ◽  
pp. 239-245 ◽  
Author(s):  
Ridha Ben Smail ◽  
Mohamed Faouzi Zid
Keyword(s):  
Crystal Structure ◽  
Structural Model ◽  
Three Dimensional ◽  
Structure Type ◽  
X Ray Diffraction ◽  
Flux Method ◽  
X Ray ◽  
Eds Analysis ◽  
Madelung Energy ◽  
Bond Valence Sum

A new arsenate K1+2xNi1−xFe2(AsO4)3(x= 1/8) {potassium nickel diiron(III) tris[arsenate(V)]} was synthesized using a flux method and its crystal structure was determined from single-crystal X-ray diffraction data. This material was also characterized by qualitative energy dispersive X-ray spectroscopy (EDS) analysis. The crystal structure belongs to the α-CrPO4-structure type, space groupImma. It consists of a three-dimensional-framework built up from FeO6and Ni0.875□1.25O6-octahedra and AsO4-tetrahedra that are sharing corners and/or edges, generating tunnels running along the [010] and [001] directions in which the potassium cations are located. The proposed structural model was validated by bond-valence-sum calculations, charge-distribution (CHARDI) and Madelung energy analyses.

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