<i>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures

Macrae, Clare F.; Bruno, Ian J.; Chisholm, James A.; Edgington, Paul R.; McCabe, Patrick; Pidcock, Elna; Rodríguez‐Monge, Lucía; Taylor, Robin; Streek, Jacco van de; Wood, Peter A.

doi:10.1107/s0021889807067908

Cited by 8,350 publications

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References 13 publications

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“…[68] The files CCDC 971370-97135 contain the supplementary crystallographic data. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K.; fax +44 1223 336033; e-mail deposit@ccdc.cam.ac.uk).…”

Section: Crystal Structure Determinationmentioning

confidence: 99%

Exceptional Oxygen Sensing Properties of New Blue Light‐Excitable Highly Luminescent Europium(III) and Gadolinium(III) Complexes

Borisov

Fischer

Saf

et al. 2014

Adv Funct Materials

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New europium(III) and gadolinium(III) complexes bearing 8-hydroxyphenalenone antenna combine efficient absorption in the blue part of the spectrum and strong emission in polymers at room temperature. The Eu(III) complexes show characteristic red luminescence whereas the Gd(III) dyes are strongly phosphorescent. The luminescence quantum yields are about 20% for the Eu(III) complexes and 50% for the Gd(III) dyes. In contrast to most state-of-the-art Eu(III) complexes the new dyes are quenched very efficiently by molecular oxygen. The luminescence decay times of the Gd(III) complexes exceed 1 ms which ensures exceptional sensitivity even in polymers of moderate oxygen permeability. These sensors are particularly suitable for trace oxygen sensing and may be good substitutes for Pd(II) porphyrins. The photophysical and sensing properties can be tuned by varying the nature of the fourth ligand. The narrow-band emission of the Eu(III) allows efficient elimination of the background light and autofluorescence and is also very attractive for use e.g. in multi-analyte sensors. The highly photostable indicators incorporated in nanoparticles are promising for imaging applications. Due to the straightforward preparation and low cost of starting materials the new dyes represent a promising alternative to the state-ofthe-art oxygen indicators particularly for such applications as e.g. food packaging.

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Section: Crystal Structure Determinationmentioning

confidence: 99%

Exceptional Oxygen Sensing Properties of New Blue Light‐Excitable Highly Luminescent Europium(III) and Gadolinium(III) Complexes

Borisov

Fischer

Saf

et al. 2014

Adv Funct Materials

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“…ORTEP and molecular packing figures were drawn with the programme Mercury v. 2.4. 43,44 CCDC 993832 and 993833 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: (+44) 1223-336-033; or e-mail: deposit@ccdc.cam.ac.uk).…”

Section: Crystal Structure Determinationsmentioning

confidence: 99%

Chiral tetranuclear and dinuclear copper(ii) complexes for TEMPO-mediated aerobic oxidation of alcohols: are four metal centres better than two?

et al. 2014

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ARTICLE This journal is © The Royal Society of Chemistry 2013J. Name., 2013, 00, 1-3 | 1 The one-pot reaction of 3,5-di-tert-butyl-2-hydroxybenzaldehyde, (R)-2-aminoglycinol and Cu(OAc)2·2H2O in a 1:1:1 ratio in the presence of triethylamine led to the isolation of X-ray quality crystals of the chiral complex (R)-1 in high yield. The single crystal structure of (R)-1 reveals a tetranuclear copper(II) complex that contains a {Cu4(μ-O)2(μ3-O)2N4O4} core. A reaction using (1S,2R)-2-amino-1,2-diphenylethanol as precursor under the same conditions generated the chiral complex (S,R)-2; its structure was determined by single crystal X-ray crystallography and was found to contain a {Cu2(μ-O)2N2O2} core. Both (R)-1 and (S,R)-2 have been used for catalytic aerobic oxidation of benzylic alcohols in combination with the TEMPO (2,2,6,6-tetramethylpiperidinyl-1-oxyl) radical. (R)-1 selectively catalyses the conversion of various aromatic primary alcohols to the corresponding aldehydes with high yields (99%) and TONs (up to 770) in the air, while (S,R)-2 exhibits less promising catalytic performance under the same reaction conditions. The role of the cluster structures in (R)-1 and (S,R)-2 in controlling the reactivity towards aerobic oxidation reactions is discussed. IntroductionThe oxidation of alcohols to carbonyl compounds is an important transformation in synthetic organic chemistry and extensive efforts have been focused on the development of atom-economic oxidation methodologies for such reactions. [1][2][3][4] Amongst the protocols developed to date, catalytic aerobic oxidation has proven to be especially efficient and valuable by virtue of the use of a low-loaded, low-cost catalyst and molecular oxygen from the air. [5][6][7][8][9][10] In the past two decades, copper-catalysed, TEMPO (2,2,6,6-tetramethylpiperidinyl-1-oxyl) mediated aerobic oxidation has been the most popular choice of catalyst systems since the pioneering work of Semmelhack and coworkers in 1984. These authors utilized a CuCl/TEMPO system in DMF (N,N-dimethylformamide) to furnish the aerobic oxidation of benzylic and allylic alcohols. 11 Recent progress indicates that both Cu(I) and Cu(II) complexes with a N,N-or N,O-ligands in combination with TEMPO could be efficient catalysts or catalyst precursors for the aerobic oxidation of various alcohols, and of particular note is a highly efficient copper/2,2'-bipyridine/TEMPO system developed by the Stahl group. 12-17 However, the types of organic ligands exploited in the copper catalyst systems are still limited and the structures of copper catalysts involved in the catalytic process are rarely explored. [17][18][19][20] The construction of metal-organic cluster compounds through self-assembly of predesigned ligands with appropriate metal ions is a prime research topic [21][22][23][24][25] Herein, we report the one-pot syntheses and crystal structures of two tetranuclear and dinuclear copper(II) complexes resulting from the in situ synthesis of chiral Schiff base ligands (Scheme 1), and their catalytic ap...

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“…The final structural models were analyzed using PLATON. 19 Molecular graphics were prepared in Mercury, 20 ORTEP-3, 21 and POV-Ray. 22 Patterns used for qualitative X-ray powder diffraction (PXRD) analysis of the samples were collected on a Philips PW 3710 diffractometer, CuKα radiation, flat plate sample on a zero background in Bragg-Brentano geometry, tension 40 kV, current 40 mA.…”

Section: X-ray Crystallographic Studymentioning

confidence: 99%

Crystal structures and magnetic properties of a set of dihalo-bridged oxalamidato copper(ii) dimers

et al. 2014

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A set of four copper(II) complexes, L 1 -X and L 2 -X (X = Cl, Br; L 1 = N-(L-leucine methyl ester)-N'-((2-pyridin-2-yl)methyl)oxalamide and L 2 = N-benzyl-N'-((2-pyridin-2-yl)methyl)oxalamide) have been synthesized and characterized by X-ray structural analysis, electron paramagnetic resonance (EPR) spectroscopy on single crystal and by SQUID magnetization measurements. X-ray diffraction studies show one-dimensional hydrogen bonded networks of dimeric copper(II)-complexes bridged by two halide ions and with the two metal centers 3.44-3.69Å apart. The geometry at each copper(II) atom is ideal or near ideal square pyramidal. EPR and SQUID studies indicate that all complexes exhibit weak antiferromagnetic interactions between the Cu(II) paramagnetic centers, with exchange parameter |J| ∼1 cm −1 . Magneto-structural comparisons among similar dihalo-bridged Cu(II) dinuclear complexes are also provided, and a possible correlation has been established.

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Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

Cited by 8,350 publications

References 13 publications

Exceptional Oxygen Sensing Properties of New Blue Light‐Excitable Highly Luminescent Europium(III) and Gadolinium(III) Complexes

Exceptional Oxygen Sensing Properties of New Blue Light‐Excitable Highly Luminescent Europium(III) and Gadolinium(III) Complexes

Chiral tetranuclear and dinuclear copper(ii) complexes for TEMPO-mediated aerobic oxidation of alcohols: are four metal centres better than two?

Crystal structures and magnetic properties of a set of dihalo-bridged oxalamidato copper(ii) dimers

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