Search results for "Coordination number"
showing 10 items of 73 documents
Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
2017
[EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination num…
ChemInform Abstract: Cryptand-Like Anion Receptors
2010
The design of supramolecular hosts for anions began with simple diaza bicycles, named katapinands, and has evolved over the last 40 years to a number of elegantly designed receptors capable of binding many different anions. About the same time the term cryptand appeared in reference to another bicyclic compound that was selective for alkaline-earth ions. Since the first report these simple bicycles, a vast arena of hosts has appeared, including acyclic, monocyclic, and other multicyclic supramolecular receptors. Studies of these systems have revealed considerable information about anion coordination chemistry, including the fact that many of these complexes mimic their transition-metal coro…
Cryptand-like anion receptors
2010
The design of supramolecular hosts for anions began with simple diaza bicycles, named katapinands, and has evolved over the last 40 years to a number of elegantly designed receptors capable of binding many different anions. About the same time the term cryptand appeared in reference to another bicyclic compound that was selective for alkaline-earth ions. Since the first report these simple bicycles, a vast arena of hosts has appeared, including acyclic, monocyclic, and other multicyclic supramolecular receptors. Studies of these systems have revealed considerable information about anion coordination chemistry, including the fact that many of these complexes mimic their transition-metal coro…
Synthesis, Structures and DFT Calculations on Alkaline-Earth Metal Azide-Crown Ether Complexes
2008
The first examples of azide complexes of calcium, strontium or barium with crown ethers have been prepared and fully characterised, notably [Ba([18]crown-6)(N3)2(MeOH)], [Sr([15]crown-5)(N3)2(H2O)], [Ca([15]crown-5)(N3)2(H2O)] and [Sr([15]crown-5)(N3(NO3)]. Crystal structures reveal the presence of a variety of coordination modes for the azide groups including kappa 1-, mu-1,3- and linkages via H-bonded water molecules, in addition to azide ions. The [Ba([18]crown-6)(N3)2(MeOH)].1/3 MeOH contains dinuclear cations with three mu-1,3-NNN bridges, the first example of this type in main group chemistry. The structures obtained have been compared with molecular structures computed by density fun…
Unexpected Structural Diversity in Alkali Metal Azide-Crown Ether Complexes: Syntheses, X-ray Structures, and Quantum-Chemical Calculations
2005
A series of alkali metal azide-crown ether complexes, [Li([12]crown-4)(N-3)], [Na([15]crown-5)(N-3)], [Na([15]crown-5)(H2O)(2)]N-3, [K([18]crown-6)(N-3)(H2O)], [Rb([18]crown-6)(N-3)(H2O)], [Cs([18]crown-6)(N-3)](2), and [Cs([18]crown-6)(N-3)(H2O)(MeOH)], has been synthesised. In most cases, single crystals were obtained, which allowed X-ray crystal structures to be derived. The structures obtained have been compared with molecular structures computed by density functional theory (DFT) calculations. This has allowed the effects of the crystal lattice on the structures to be investigated. Also, a study of the M-N-terminal metalazide bond length and charge densities on the metal (M) and termin…
The Mechanism of Action of Carbonic Anhydrase
1990
A survey of the structure-function relationship in the enzyme carbonic anhydrase is presented. The coordination number around the metal ion in derivatives inhibited with some anions is stressed as well as the role of the cavity in determining the coordination number. Inferences on the enzyme-substrate interactions are presented.
ChemInform Abstract: Synthesis, Structures and DFT Calculations on Alkaline-Earth Metal Azide-Crown Ether Complexes.
2008
The first examples of azide complexes of calcium, strontium or barium with crown ethers have been prepared and fully characterised, notably [Ba([18]crown-6)(N3)2(MeOH)], [Sr([15]crown-5)(N3)2(H2O)], [Ca([15]crown-5)(N3)2(H2O)] and [Sr([15]crown-5)(N3)(NO3)]. Crystal structures reveal the presence of a variety of coordination modes for the azide groups including 1-, -1,3- and linkages via H-bonded water molecules, in addition to azide ions. The [Ba([18]crown-6)(N3)2(MeOH)]1/3 MeOH contains dinuclear cations with three -1,3-NNN bridges, the first example of this type in main group chemistry. The structures obtained have been compared with molecular structures computed by density functional th…
Double-CO32− Centered [CoII5] Wheel and Modeling of Its Magnetic Properties
2010
A high-spin Co(II) cluster with a rare pentagonal molecular structure and formula [Co(5)(CO(3))(2)(bpp)(5)]ClO(4) (1; Hbpp is 2,6-bis(phenyliminomethyl)-4-methylphenolate) has been synthesized and characterized by single-crystal X-ray diffraction. This topology arises from fusing five [Co(2)(bpp)] moieties in a cyclic manner around two CO(3)(2-) central ligands, resulting in propeller-like configuration. The irregular coordination of the carbonate ions to the metal centers results in a combination of coordination numbers (CNs) of the Co(II) ions of five and six. The bulk magnetization of this complicated magnetically exchanged system has been modeled successfully by employing a matrix diago…
The methanol sesquisolvate of sodium naproxen
2018
A new solvatomorph of sodium naproxen with methanol as solvent is reported. The asymmetric unit comprises two formula units of sodium naproxen and three methanol molecules.
Crystal structure of a mixed-valence μ-oxide Sn12 cluster
2014
The mixed-valence μ-oxide Sn12cluster, decacarbonyltetra-μ4-oxido-hexa-μ3-oxido-tetrakis[μ-2,2′-(pyridine-2,6-diyl)bis(1,1-diphenylethanolato)]decatin(II)ditin(IV)dimolybdenum(O)(2Mo—Sn) toluene heptasolvate, [Mo2Sn12(C33H27NO2)4O10(CO)10]·7C7H8, has a crystallographically imposed inversion centre. The asymmetric unit also contains three and a half toluene solvent molecules, one of which is disordered about a centre of symmetry. The complex molecule comprises six distinct Sn atom species with four different coordination numbers, namely 3, 4, 5, and 6. The SnIIatoms forming the central Sn10O10core adopt distorted trigonal–pyramidal, square-pyramidal and octahedral coordination geometries pro…