coordination environment
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IUCrData ◽  
2022 ◽  
Vol 7 (1) ◽  
Lin Liu ◽  
Zheng-Bo Han

In the title compound, [Cu(C9H6N3O2)2(C2H7N)2], the Cu2+ cation is situated on an inversion center and is coordinated by the N atoms of two dimethylamine ligands and the carboxylate O atoms of two 4-(1,2,4-triazol-1-yl)benzoate anions, leading to a slightly distorted square-planar N2O2 coordination environment. In the crystal, intermolecular N—H...N hydrogen bonds between the amine function and the central N atom of the triazole ring lead to the formation of ribbons parallel to [1\overline{1}1]. Weak intermolecular C—H...O hydrogen-bonding interactions are also observed that consolidate the crystal packing.

2022 ◽  
Vol 13 (1) ◽  
Brian N. Long ◽  
María J. Beltrán-Leiva ◽  
Cristian Celis-Barros ◽  
Joseph M. Sperling ◽  
Todd N. Poe ◽  

AbstractVariations in bonding between trivalent lanthanides and actinides is critical for reprocessing spent nuclear fuel. The ability to tune bonding and the coordination environment in these trivalent systems is a key factor in identifying a solution for separating lanthanides and actinides. Coordination of 4,4′−bipyridine (4,4′−bpy) and trimethylsilylcyclopentadienide (Cp′) to americium introduces unexpectedly ionic Am−N bonding character and unique spectroscopic properties. Here we report the structural characterization of (Cp′3Am)2(μ − 4,4′−bpy) and its lanthanide analogue, (Cp′3Nd)2(μ − 4,4′−bpy), by single-crystal X-ray diffraction. Spectroscopic techniques in both solid and solution phase are performed in conjunction with theoretical calculations to probe the effects the unique coordination environment has on the electronic structure.

2022 ◽  
pp. 2109564
Kun Zhang ◽  
Jizhen Qi ◽  
Jin Song ◽  
Yuxuan Zuo ◽  
Yali Yang ◽  

2022 ◽  
Arpan Mondal ◽  
Sanjit Konar

Herein, we report two mononuclear Dysprosium complexes [Dy(H4L){B(OMe)2(Ph)2}2](Cl)∙MeOH (1), and [Dy(H4L){MeOH)2(NCS)2](Cl) (2) (where H4L = 2,2′-(pyridine-2,6-diylbis(ethan-1-yl-1-ylidene))bis(N-phenylhydrazinecarboxamide) with different axial coordination environment. The structural analysis revealed that the pentadentate H4L ligand...

2022 ◽  
Vol 29 (1) ◽  
Antonia S. Yorkshire ◽  
Martin C. Stennett ◽  
Brant Walkley ◽  
Sarah E. O'Sullivan ◽  
Lucy M. Mottram ◽  

Portland cement based grouts used for radioactive waste immobilization contain high replacement levels of supplementary cementitious materials, including blast-furnace slag and fly ash. The minerals formed upon hydration of these cements may have capacity for binding actinide elements present in radioactive waste. In this work, the minerals ettringite (Ca6Al2(SO4)3(OH)12·26H2O) and hydrotalcite (Mg6Al2(OH)16CO3·4H2O) were selected to investigate the importance of minor cement hydrate phases in sequestering and immobilizing UVI from radioactive waste streams. U L III-edge X-ray absorption spectroscopy (XAS) was used to probe the UVI coordination environment in contact with these minerals. For the first time, solid-state 27Al magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy was applied to probe the Al coordination environment in these UVI-contacted minerals and make inferences on the UVI coordination, in conjunction with the X-ray spectroscopy analyses. The U L III-edge XAS analysis of the UVI-contacted ettringite phases found them to be similar (>∼70%) to the uranyl oxyhydroxides present in a mixed becquerelite/metaschoepite mineral. Fitting of the EXAFS region, in combination with 27Al NMR analysis, indicated that a disordered Ca- or Al-bearing UVI secondary phase also formed. For the UVI-contacted hydrotalcite phases, the XAS and 27Al NMR data were interpreted as being similar to uranyl carbonate, that was likely Mg-containing.

ACS Catalysis ◽  
2021 ◽  
pp. 491-496
Qing’e Huang ◽  
Binli Wang ◽  
Sheng Ye ◽  
Hua Liu ◽  
Haibo Chi ◽  

2021 ◽  
Vol 7 (12) ◽  
pp. 153
Qianqian Yang ◽  
Xiao-Lei Li ◽  
Jinkui Tang

Two dinuclear complexes [M2(H2L)2](ClO4)4·2MeCN (M = Co for Co2 and Fe for Fe2) were synthesized using a symmetric hydrazone ligand with the metal ions in an N6 coordination environment. The crystal structures and magnetic properties were determined by single-crystal X-ray diffraction and magnetic susceptibility measurements. The crystal structure study revealed that the spin centers were all in the high-spin state with a distorted octahedron (Oh) geometry. Dynamic magnetic properties measurements revealed that complex Co2 exhibited field-induced single-molecule magnet properties with two-step relaxation in which the fast relaxation path was from QTM and the slow relaxation path from the thermal relaxation under an applied field.

Anna V. Pavlishchuk ◽  
Inna V. Vasylenko ◽  
Matthias Zeller ◽  
Anthony W. Addison

The core of the title complex, bis[hexaaquahemiaquapentakis(μ3-glycinehydroxamato)sulfatopentacopper(II)terbium(III)] sulfate hexahydrate, [TbCu5(SO4)(GlyHA)5(H2O)6.5]2(SO4)·6H2O (1), which belongs to the 15-metallacrown-5 family, consists of five glycinehydroxamate dianions (GlyHA2−; C2H4N2O2) and five copper(II) ions linked together forming a metallamacrocyclic moiety. The terbium(III) ion is connected to the centre of the metallamacrocycle through five hydroxamate oxygen atoms. The coordination environment of the Tb3+ ion is completed to an octacoordination level by oxygen atoms of a bidentate sulfate and an apically coordinated water molecule, while the copper(II) atoms are square-planar, penta- or hexacoordinate due to the apical coordination of water molecules. Continuous shape calculations indicate that the coordination polyhedron of the Tb3+ ion in 1 is best described as square antiprismatic. The positive charge of each pair of [TbCu5(GlyHA)5(H2O)6.5(SO4)]2 2+ fragments is compensated by a non-coordinated sulfate anion, which is located on an inversion center with 1:1 disordered oxygen atoms. Complex 1 is isomorphous with the previously reported compounds [LnCu5(GlyHA)5(SO4)(H2O)6.5]2(SO4), where Ln III = Pr, Nd, Sm, Eu, Gd, Dy and Ho.

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