scholarly journals Formation of Three-Dimensional Electronic Networks Using Axially Ligated Metal Phthalocyanines as Stable Neutral Radicals

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 747
Author(s):  
Ryoya Sato ◽  
Masaki Matsuda
Keyword(s):  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Charge Carriers ◽  
Electronic Systems ◽  
Metal Phthalocyanine ◽  
Molecular Conductors ◽  
Metal Phthalocyanines ◽  
X Ray ◽  
Electronic Networks ◽  
Electrical Resistivities

Organic π-radical crystals are potential single-component molecular conductors, as they involve charge carriers. We fabricated new organic π-radical crystals using axially ligated metal phthalocyanine anions ([MIII(Pc)L2]−) as starting materials. Electrochemical oxidation of [MIII(Pc)L2]− afforded single crystals of organic π-radicals of the type MIII(Pc)Cl2·THF (M = Co or Fe, THF = tetrahydrofuran), where the π-conjugated macrocyclic phthalocyanine ligand is one-electron oxidized. The X-ray crystal structure analysis revealed that MIII(Pc)Cl2 formed three-dimensional networks with π-π overlaps. The electrical resistivities of CoIII(Pc)Cl2·THF and FeIII(Pc)Cl2·THF at room temperature along the a-axis were 6 × 102 and 6 × 103 Ω cm, respectively, and were almost isotropic, meaning that MIII(Pc)Cl2·THF had three-dimensional electronic systems.

A fourfold interpenetrating diamond-like three-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties

2019 ◽  
Vol 75 (5) ◽  
pp. 504-507 ◽  
Author(s):  
Hui-Ru Chen
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Fluorescence Emission ◽  
Crystal Structure Analysis ◽  
The Novel ◽  
X Ray Diffraction ◽  
Metal Compounds ◽  
X Ray ◽  
Coordination Framework

Excellent fluorescence properties are exhibited by d 10 metal compounds. The novel three-dimensional ZnII coordination framework, poly[[{μ2-bis[4-(2-methyl-1H-imidazol-1-yl)phenyl] ether-κ2 N 3:N 3′}(μ2-furan-2,5-dicarboxylato-κ2 O 2:O 5)zinc(II)] 1.76-hydrate], {[Zn(C6H2O5)(C20H18N4O)]·1.76H2O} n , has been prepared and characterized using IR spectroscopy, elemental analysis and single-crystal X-ray diffraction. The crystal structure analysis revealed that the compound exhibits a novel fourfold interpenetrating diamond-like network. This polymer also displays a strong fluorescence emission in the solid state at room temperature.

The stereochemistry of B -diketo complexes with trim ethylplatinum iv II. The crystal structure of ethyl(trim ethylplatini-)- acetoacetate

1960 ◽  
Vol 254 (1277) ◽  
pp. 218-228 ◽  
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Carbonyl Oxygen ◽  
Crystal Structure Analysis ◽  
Methyl Groups ◽  
Methylene Carbon ◽  
X Ray ◽  
Methylene Carbon Atom ◽  
Critical Account ◽  
Active Methylene

A three-dimensional X-ray crystal structure analysis of the complex between trimethyl platinum and ethylacetoacetate, (CH 3 ) 3 Pt CH 3 . CO. CH. CO OC 2 H 5 , has shown that the molecule is dimeric. In a monoclinic unit cell (a = 8.83, b = 14.12, c = 9.30 Å, β = 95°, space group P2 1 / c ) there are two centrosymmetrical dimeric molecules in which each platinum atom is octahedrally co-ordinated by three methyl groups, in the cis configuration, by the two carbonyl oxygen atoms of one β -ketoester and by the central, or ‘active methylene’ carbon atom of the other β -ketoester in the dimer. The structure is thus essentially the same as that of trimethyl 4:6-dioxononyl platinum (part I) and the result shows that complex formation via a tridentate β -diketo system is preferred to co-ordination through an ester oxygen. A critical account is given of the criteria used to judge the correctness of the results.

The new P-chalcopyrite compound Cu2FeIn2Se5; synthesis, thermal analysis (DTA), and crystal structure analysis by X-ray powder diffraction (XRPD)

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 18
Author(s):  
G. E. Delgado ◽  
P. Grima-Gallardo ◽  
J. A. Aitken ◽  
A. Cárdenas ◽  
I. Brito
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Chalcopyrite Structure ◽  
Distribution Analysis ◽  
X Ray Diffraction ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters

The Cu2FeIn2Se5 alloy, belonging to the system (CuInSe2)1-x(FeSe)x with x= ⅓, was synthesized by the melt and annealing technique. The differential thermal analysis (DTA) indicates that this compound melts at 1017 K. The crystal structure of this new quaternary compound was established using powder X-ray diffraction. Cation distribution analysis indicates that this material crystallizes in a P-chalcopyrite structure, space group P2c (Nº 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å3. Cu2FeIn2Se5 is a new adamantane type compound derivative of the sphalerite structure, and consists of a three-dimensional arrangement of distorted CuSe4, FeSe4, and InSe4 tetrahedral connected by common faces.

Crystal structure of low-cristobalite-type Al0.5Ga0.5PO4: A combined Rietveld refinement of neutron and X-ray diffraction data

2005 ◽  
Vol 20 (3) ◽  
pp. 207-211 ◽  
Author(s):  
S. N. Achary ◽  
A. K. Tyagi ◽  
S. K. Kulshreshtha ◽  
O. D. Jayakumar ◽  
P. S. R. Krishna ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Tetrahedral Coordination ◽  
X Ray Diffraction ◽  
Rietveld Refinements ◽  
X Ray ◽  
Cell Parameters ◽  
Bond Lengths

The low-cristobalite-type modification of Al0.5Ga0.5PO4 is prepared by annealing the amorphous precipitate of stoichiometric phosphate at 1300 °C. The phase purity of the sample is ascertained by powder X-ray diffraction. The crystal structure is refined by Rietveld refinements of the neutron and X-ray diffraction data of the polycrystalline powder. This compound crystallizes in an orthorhombic lattice with unit cell parameters, a=7.0295(8), b=7.0132(8), and c=6.9187(4) Å, V=341.08(6) Å3, Z=4 (Space group C 2221, No. 20). The crystal structure analysis reveals the random distribution of the Al3+ and Ga3+ having tetrahedral coordination with typical M–O (M=Al3+:Ga3+) bond lengths as 1.74 Å. Similarly, the P5+ have tetrahedral coordination with typical P–O bond lengths 1.52–1.54 Å. The Mo4 and PO4 tetraheda are linked by common corners forming a three-dimensional framework lattice. The details of the crystal structure are presented in this paper.

The stereochemistry of β -diketo complexes with trimethylplatinum iv. III. The crystal structure of trimethyl (acetylacetonyl-) 2:2'-bipyridyl platinum

1962 ◽  
Vol 266 (1327) ◽  
pp. 527-546 ◽  
Keyword(s):  
Crystal Structure ◽  
Carbon Atom ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Method Of Least Squares ◽  
Methylene Carbon ◽  
X Ray ◽  
Methylene Carbon Atom ◽  
Active Methylene ◽  
Oxygen Atoms

The results of an X -ray crystal structure analysis of the crystalline complex, (CH 3 ) 3 Pt(CH 3 . CO . CH . CO . CH 3 )C 10 H 8 N 2 , formed by trimethylplatinum with acetylacetone and 2:2'-bipyridyl are presented. There are four monomeric molecules in a monoclinic unit cell having a = 14.863, b = 8.480, c = 13.749 Å, β = 99° 24' at 110±10 °K and space group P 2 1 / c . The atomic positions have been determined by three-dimensional analysis from observations collected at 100 to 120 °K. Refinement, including allowance for anisotropic thermal motion, was carried out by the method of least squares until the value of the residual R was 0.084. The platinum atom is octahedrally co-ordinated to three methyl groups in the cis configuration (Pt—C = 2.05 Å), to the two nitrogen atoms of the bipyridyl (Pt—N = 2.15 Å) and to the central or ‘active methylene’ carbon atom of acetylacetone (Pt—C = 2.36 Å). The oxygen atoms of the acetylacetone take no part in the co-ordination; this is the first example of a β -diketone acting as an unidentate ligand solely through a carbon atom. Comparison of the bond lengths in this and in the dimeric trimethyl 4:6-dioxononyl platinum suggests that in both compounds the β -diketone is in the keto and not the enol form; in the present compound the oxygen atoms are not chelated and the C=0 bonds are not parallel.

X-ray-scattering study of the metal-phthalocyanine-iodine quasi-one-dimensional molecular conductors

1995 ◽  
Vol 51 (21) ◽  
pp. 14861-14866 ◽  
Author(s):  
M. Poirier ◽  
J. P. Pouget ◽  
J. A. Thompson ◽  
B. M. Hoffman
Keyword(s):  
Metal Phthalocyanine ◽  
Molecular Conductors ◽  
One Dimensional ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Study ◽  
Ray Scattering

scholarly journals Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

2019 ◽  
Vol 377 (2147) ◽  
pp. 20180422 ◽  
Author(s):  
Sherine E. Thomas ◽  
Patrick Collins ◽  
Rory Hennell James ◽  
Vitor Mendes ◽  
Sitthivut Charoensutthivarakul ◽  
...  
Keyword(s):  
Drug Discovery ◽  
High Throughput Screening ◽  
Chemical Space ◽  
Three Dimensional ◽  
Mycobacterium Abscessus ◽  
Crystal Structure Analysis ◽  
Binding Modes ◽  
X Ray ◽  
Fragment Screening ◽  
Difference Fourier

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional structures of protein targets that became available, mainly through X-ray crystal structure analysis, assisted by the development of synchrotron radiation sources. Structures of known drugs or inhibitors were used to guide the development of leads. The growth of high-throughput screening during the late 1980s and the early 1990s in the pharmaceutical industry of chemical libraries of hundreds of thousands of compounds of molecular weight of approximately 500 Da was impressive but still explored only a tiny fraction of the chemical space of the predicted 10 40 drug-like compounds. The use of fragments with molecular weights less than 300 Da in drug discovery not only decreased the chemical space needing exploration but also increased promiscuity in binding targets. Here we discuss advances in X-ray fragment screening and the challenge of identifying sites where fragments not only bind but can be chemically elaborated while retaining their positions and binding modes. We first describe the analysis of fragment binding using conventional X-ray difference Fourier techniques, with Mycobacterium abscessus SAICAR synthetase (PurC) as an example. We observe that all fragments occupy positions predicted by computational hotspot mapping. We compare this with fragment screening at Diamond Synchrotron Light Source XChem facility using PanDDA software, which identifies many more fragment hits, only some of which bind to the predicted hotspots. Many low occupancy sites identified may not support elaboration to give adequate ligand affinity, although they will likely be useful in drug discovery as ‘warm spots’ for guiding elaboration of fragments bound at hotspots. We discuss implications of these observations for fragment screening at the synchrotron sources. This article is part of the theme issue ‘Fifty years of synchrotron science: achievements and opportunities’.

Structure analysis of a phenylpyrazole carboxylic acid derivative crystallizing with three molecules in the asymmetric unit (Z′ = 3) using X-ray powder diffraction

2019 ◽  
Vol 34 (2) ◽  
pp. 151-158 ◽  
Author(s):  
S. Ghosh ◽  
S. Pramanik ◽  
A. K. Mukherjee
Keyword(s):  
Carboxylic Acid ◽  
Acid Derivative ◽  
Structure Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Carbonyl Oxygen ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
Relative Contribution ◽  
Carboxylic Acid Derivative

Crystal structure analysis of a pyrazole carboxylic acid derivative, 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (1) has been carried out from laboratory powder X-ray diffraction data. The crystal packing in the pyrazole carboxylic acid derivative exhibits an interplay of strong O–H…O, C–H…N and C–H…F hydrogen bonds to generate a three-dimensional molecular packing via the formation ofR22(8) andR22(9) rings. Molecular electrostatic potential calculations indicated that carbonyl oxygen, pyrazole nitrogen and fluorine atoms to be the strongest acceptors. The relative contribution of different interactions to the Hirshfeld surface of pyrazole carboxylic acid and a few related structures retrieved from CSD indicates that H…H, N…H and O…H interactions can account for almost 70% of the Hirsfeld surface area in these compounds.

A novel tetrazolate- and cyanide-bridged three-dimensional heterometallic coordination polymer: crystal structure, thermal stability and magnetic properties

2017 ◽  
Vol 73 (11) ◽  
pp. 968-974 ◽  
Author(s):  
Ying-Lian Qin ◽  
Jian-Fang Qin ◽  
Hong Sun
Keyword(s):  
Crystal Structure ◽  
Magnetic Measurements ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Antiferromagnetic Coupling ◽  
Solvothermal Reaction ◽  
X Ray ◽  
Magnetic Investigation ◽  
Ft Ir ◽  
Scanning Electron

By using environmentally friendly K3[Co(CN)6] as a cyanide source, the solvothermal reaction of CuCl2 and tetrazole (Htta) led to a novel tetrazolate- and cyanide-bridged three-dimensional heterometallic CuII–CoIII complex, namely poly[[hexa-μ2-cyanido-κ12 C:N-pentakis(μ3-tetrazolato-κ3 N 1:N 2:N 4)cobalt(III)tetracopper(II)] monohydrate], {[CoIIICuII 4(CHN4)5(CN)6]·H2O} n , (I). The crystal structure analysis reveals that it is the first example of a (6,8,8)-connected three-dimensional framework with a unique topology, constructed from anionic [Co(CN)6]3− and cationic [(Cu1)2(tta)2]2+ and [(Cu2Cu3)(tta)3]+ units through μ2-cyanide and μ3-tetrazolate linkers. The compound was further characterized by thermal analysis, vibrational spectroscopy (FT–IR), scanning electron microscopy/energy-dispersive X-ray spectroscopy (SEM–EDS) and magnetic measurements. The magnetic investigation indicates that the complex exhibits antiferromagnetic coupling between adjacent CuII cations.

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