0000000000009366

AUTHOR

Antonio Frontera

0000-0001-7840-2139

showing 96 related works from this author

Effect of temperature and ligand protonation on the electronic ground state in Cu( ii ) polymers having unusual secondary interactions: a magnetic an…

2018

International audience; Two new copper(II) polymeric complexes, {[Cu(HPymat)(H2O)](NO3)}n (1) and [Cu2(Pymat)2(H2O)3]n (2), have been synthesized using the Schiff base ligand H2Pymat [H2Pymat = (E)-2-(1-(pyridin-2-yl)-methyleneamino)terephthalic acid]. Complex 1 is a cationic 1D polymer, whereas complex 2 is a two dimensional polymer. Both complexes were crystallographically, spectroscopically and magnetically characterized. Theoretical studies were performed and the catecholase activity of the complexes was also examined. Complex 1 is a ferromagnetically coupled complex with J = 2.8 cm−1 and 2 shows antiferromagnetic coupling with J = −1.6 cm−1. Both complexes show notable features in the …

Models MolecularPolymerschemistry.chemical_elementProtonation010402 general chemistryCrystallography X-RayLigands01 natural scienceslaw.inventionInorganic Chemistrychemistry.chemical_compoundlawCoordination ComplexesMolecule[CHIM]Chemical SciencesElectron paramagnetic resonanceSchiff baseMolecular Structure010405 organic chemistryLigandMagnetic PhenomenaTemperatureTwo-dimensional polymer[CHIM.MATE]Chemical Sciences/Material chemistryHydrogen-Ion ConcentrationCopper0104 chemical sciencesCrystallography[CHIM.POLY]Chemical Sciences/PolymerschemistryQuantum TheoryProtonsGround stateCatechol OxidaseCopper
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Definition of the chalcogen bond (IUPAC Recommendations 2019)

2019

Abstract This recommendation proposes a definition for the term “chalcogen bond”; it is recommended the term is used to designate the specific subset of inter- and intramolecular interactions formed by chalcogen atoms wherein the Group 16 element is the electrophilic site.

chalcogen bond; IUPAC Organic and Biomolecular Chemistry Division; IUPAC Physical and Biophysical Chemistry Division; nomenclature; noncovalent interactions; self-assembly; supramolecular chemistryGeneral Chemical EngineeringChemical nomenclature010402 general chemistrynoncovalent interaction01 natural sciencessupramolecular chemistrykemialliset sidoksetnoncovalent interactionsChalcogenGroup (periodic table)supramolekulaarinen kemiaNon-covalent interactionsIUPAC Organic and Biomolecular Chemistry DivisionIUPAC Physical and Biophysical Chemistry Divisionchalcogen bondchemistry.chemical_classification010405 organic chemistryChemistryBondSolid State & Structural Chemistry Unitself-assemblyGeneral Chemistry0104 chemical sciencesTerm (time)ChemistryCrystallographyIntramolecular forcenimikkeistötnomenclaturePure and Applied Chemistry
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Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(i) and silver(i) complexes

2021

The generality of nucleophilic iodonium interactions (NIIs) has been demonstrated by preparing a range of silver(i) and iodonium (I+) complexes and studying their 15N NMR chemical shifts, with the first example of a NII-complex involving a 2-coordinate silver(i) complex being confirmed by X-ray crystallography, and its nucleophilicity studied by DFT calculations.

010405 organic chemistryChemistryChemical shiftMetals and Alloyschemistry.chemical_elementGeneral Chemistry010402 general chemistryIodine01 natural sciencesCatalysis0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsNucleophileComputational chemistryMaterials ChemistryCeramics and CompositesChemical Communications
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Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydraz…

2019

Abstract One dimensional polymeric copper-hydrazone complex {[Cu(H0.5L)(µ1,3-SCN)]0.5ClO4·0.5MeOH}n (1) has been synthesized with Cu(ClO4)2·xH2O and N'-(1-(pyridin-2-yl)ethylidene)acetohydrazide (HL) in presence of NaSCN. The ligand and the complex have been characterized by several spectroscopic techniques (IR, UV–Vis and EPR), cyclic voltammetry and the structure of 1 has been determined by single crystal X-ray diffraction. The complex is an infinite one dimensional polymer bridged by thiocyanate. The magneto-structural correlation has been determined and the non-covalent interactions present in the molecule have been energetically evaluated by means of DFT calculations.

chemistry.chemical_classificationThiocyanateChemistryLigandHydrazoneInteraction energylaw.inventionInorganic Chemistrychemistry.chemical_compoundCrystallographylawMaterials ChemistryMoleculePhysical and Theoretical ChemistryCyclic voltammetryElectron paramagnetic resonanceSingle crystalInorganica Chimica Acta
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A trigonal prismatic anionic iron(iii) complex of a radical o-iminobenzosemiquinonate derivative: structural and spectral analyses

2017

A new iron(III) complex, [Et3NH][FeIII(L2−˙)2] (1) with a substituted o-aminophenol based ligand is reported. Complex 1 is an anionic complex with a triethylammonium cation in the lattice. It contains two O,O,N-coordinated o-iminobenzosemiquinonate(2−) radical anions with an Fe(III) centre in a high-spin configuration. The crystal structure of 1 was determined by X-ray diffraction, which revealed a trigonal prismatic coordination environment whose electronic structure was established by various physical methods including EPR, Mossbauer spectroscopy and variable-temperature (2–300 K) magnetic susceptibility measurements. Electrochemical analysis indicated primarily ligand-centred redox proce…

010405 organic chemistryChemistryLigandGeneral ChemistryCrystal structureElectronic structure010402 general chemistryTrigonal prismatic molecular geometry01 natural sciencesMagnetic susceptibilityCatalysis0104 chemical scienceslaw.inventionCrystallographylawMössbauer spectroscopyMaterials ChemistryGround stateElectron paramagnetic resonanceNew Journal of Chemistry
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Selective Metal–Ligand Bond-Breaking Driven by Weak Intermolecular Interactions: From Metamagnetic Mn(III)-Monomer to Hexacyanoferrate(II)-Bridged Me…

2020

Metal–ligand coordination interactions are usually much stronger than weak intermolecular interactions. Nevertheless, here, we show experimental evidence and theoretical confirmation of a very rare...

010405 organic chemistryLigandIntermolecular forceHexacyanoferrate IITrimerBond breaking010402 general chemistry01 natural sciences0104 chemical sciencesInorganic ChemistryMetalchemistry.chemical_compoundCrystallographyMonomerchemistryvisual_artvisual_art.visual_art_mediumPhysical and Theoretical ChemistryInorganic Chemistry
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Asymmetric [N–I–N]+ halonium complexes

2020

The first asymmetric halogen-bonded iodonium complexes [I(py)(4-DMAP)]PF6 (2c) and [I(py)(4-Etpy)]PF6 (2e) were prepared via [N–Ag–N]+ → [N–I–N]+ cation exchange of their analogous 2-coordinate silver complexes. The complexes were characterised by 1H and 1H–15N HMBC NMR spectroscopy, and single crystal X-ray crystallography.

CrystallographyChemistryMaterials ChemistryMetals and AlloysCeramics and CompositesHalonium ionGeneral ChemistryNuclear magnetic resonance spectroscopySingle crystalCatalysisSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsChemical Communications
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Reversible switching of the electronic ground state in a pentacoordinated Cu(ii) complex.

2013

International audience; An easy reversible switching of the electronic ground state in a pentacoordinated copper(ii) complex is reported for the first time. The simple protonation of a carboxylic group in a Cu(ii) complex with a {dx(2)-y(2)}(1) electronic configuration leads to a flip of the ground electronic configuration from {dx(2)-y(2)}(1) to {dz(2)}(1) in the metal ion.

Carboxylic groupMolecular Conformationchemistry.chemical_elementInorganic compoundsElectronsProtonationCrystallography X-Ray010402 general chemistry01 natural sciencesCatalysisMetalCoordination ComplexesComputational chemistryElectronic ground stateMaterials Chemistry010405 organic chemistryChemistryMetals and AlloysGeneral Chemistry[CHIM.MATE]Chemical Sciences/Material chemistryCopper3. Good health0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsReversible switchingvisual_artCeramics and Compositesvisual_art.visual_art_mediumQuantum TheoryPhysical chemistryElectron configurationGround stateCopper
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Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminot…

2017

International audience; The Mn(II) complex {[Mn(atpa)(H2O)2]·H2O}n (1),with the dicarboxylate ligand 2-aminoterephthalic acid (H2atpa), has been synthesized and crystallographically, spectroscopically and magnetically characterized. Complex 1 shows a very unusual 1κ2N,O coordination mode of the aminoterephthalate dianion with the Mn(II) ion. One of the carboxylate groups shows a syn-anti-μ2-η1:η1 binding mode to form a 2D square grid. The magnetic properties of this compound can be very well reproduced with a regular S = 5/2 chain model with a very weak antiferromagnetic coupling constant of J = −0.2 cm−1 through the single syn-anti carboxylate bridges. EPR measurement also supports the exp…

Noncovalent interactionsDihedral angle010402 general chemistry01 natural scienceslaw.inventionIonHydrogen bondsInorganic Chemistrychemistry.chemical_compoundlawComputational chemistryMaterials Chemistry[CHIM.CRIS]Chemical Sciences/CristallographyNon-covalent interactions[CHIM]Chemical SciencesChelationCarboxylatePhysical and Theoretical ChemistryElectron paramagnetic resonancechemistry.chemical_classification010405 organic chemistryHydrogen bondLigand0104 chemical sciencesCoordination polymersCrystallographyDensity functional calculationschemistryπ-Interactions
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Macrocyclic complexes based on [N⋯I⋯N]+ halogen bonds

2021

New 1–2 nm macrocyclic iodine(I) complexes prepared VIA a simple ligand exchange reaction manifest rigid 0.5–1 nm cavities that bind the hexafluorophosphate anion in the gas phase. The size of the cavities and the electrostatic interactions with the iodine(I) cations influence the anion binding properties of these macrocyclic complexes.

010405 organic chemistryLigandMetals and Alloyschemistry.chemical_elementGeneral Chemistry010402 general chemistryElectrostaticsIodine01 natural sciencesCatalysis0104 chemical sciences3. Good healthSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsIonGas phasechemistry.chemical_compoundchemistryHexafluorophosphatePolymer chemistryHalogenMaterials ChemistryCeramics and CompositesAnion bindingChemical Communications
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Exploiting 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as anion binding sites by hydrogen or halogen-bonding interactions

2019

We describe here the utilization of 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as new anion binding sites by hydrogen- or halogen-bonding interactions, respectively. These binding sites have been integrated in bidentate ester based receptors. Emission experiments reveal that both receptors selectively recognize sulfate anions, which induced a remarkable increase of a new emission band attributed to the formation of π-stacking interactions between two 1,4-naphthoquinone units. Absorption spectroscopy and mass spectrometry indicate the disruption of the ester group of the 1,4-naphthoquinone based receptor in the presence of HP2O73−, H2PO4−, F−, AcO− and C6H5CO2− and in the haloge…

DenticityHalogen bondAbsorption spectroscopy010405 organic chemistryChemistry14-Naphthoquinone010402 general chemistry01 natural sciences0104 chemical sciencesInorganic ChemistryCrystallographychemistry.chemical_compoundBinding siteSulfateReceptorAnion bindingDalton Transactions
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A “nucleophilic” iodine in a halogen-bonded iodonium complex manifests an unprecedented I+···Ag+ interaction

2021

Summary When an electron is removed from a halogen atom, it forms a halenium ion X+ (X = I, Br, Cl). In halogen bonding (XB), X+ is considered as a strong XB donor, and when interacting with two XB acceptors (e.g., pyridine), it forms a halonium XB complex with a [N–I–N] three-center-four-electron bond with the two XB acceptors. An unprecedented I+···Ag+ interaction occurs between a [L1–I–L1]+ halogen-bonded complex and a [L2–Ag–L2]+ complex in which the iodonium ion acts like a nucleophile and donates electrons to the silver(I) cation. The X-ray diffraction analysis reveals a short contact [3.4608(3) A] between the I+ and Ag+ cations, and ITC measurements give a ΔG of −6.321 kcal/mol and K…

Halogen bondChemistryGeneral Chemical EngineeringBiochemistry (medical)02 engineering and technologyGeneral ChemistryElectron010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesBiochemistry0104 chemical sciencesIonchemistry.chemical_compoundCrystallographyNucleophilePyridineAtomHalogenMaterials ChemistryEnvironmental ChemistryHalonium ion0210 nano-technologyChem
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Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, a…

2016

A mononuclear cobalt(II) complex [Co(3,5-dnb)2(py)2(H2O)2] {3,5-Hdnb = 3,5-dinitrobenzoic acid; py = pyridine} was isolated in two polymorphs, in space groups C2/c (1) and P21/c (2). Single-crystal X-ray diffraction analyses reveal that 1 and 2 are not isostructural in spite of having equal formulas and ligand connectivity. In both structures, the Co(II) centers adopt octahedral {CoN2O4} geometries filled by pairs of mutually trans terminal 3,5-dnb, py, and water ligands. However, the structures of 1 and 2 disclose distinct packing patterns driven by strong intermolecular O-H···O hydrogen bonds, leading to their 0D→2D (1) or 0D→1D (2) extension. The resulting two-dimensional layers and one-…

chemistry.chemical_classification010405 organic chemistryHydrogen bondChemistryBinding energyIntermolecular forceSpace groupCrystal structure010402 general chemistry01 natural sciences0104 chemical sciencesInorganic ChemistryCrystallographyOctahedronNon-covalent interactionsPhysical and Theoretical ChemistryIsostructuralInorganic chemistry
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Dual role of silver in a fluorogenic N-squaraine probe based on Ag(i)–π interactions

2021

In the presence of Ag(I), the monoanion of cyano-N-squaraine (I) generates an intense fluorescence turn-on response. Experimental evidence and DFT calculations reveal a sequence of deprotonation-coordination events in which the Ag(I) ions play a dual role as a Lewis acid and coordinating metal. The observed effect is highly selective for Ag(I) compared to other metals.

010405 organic chemistryChemistry010402 general chemistryHighly selective01 natural sciences0104 chemical sciencesIonInorganic ChemistryMetalCrystallographyDual rolevisual_artIntense fluorescencevisual_art.visual_art_mediumLewis acids and basesSequence (medicine)Dalton Transactions
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Copper-Assisted Hemiacetal Synthesis: A Cu II Chain Obtained by a One-Step in situ Reaction of Picolinaldehyde

2014

International audience; The 1D polymer complex [Cu2(L)2(SCN)2]n (1 ) has been synthesised in a one‐step in situ reaction of picolinaldehyde with sodium thiocyanate. The complex 1 was characterised by FTIR spectroscopy, UV/Vis spectrophotometry and elemental analysis. The crystal structure of complex 1 shows that chains of dimer complexes are formed with tetra‐ and pentacoordinate copper centres alternately linked by one thiocyanato and two alkoxido bridges. Variable‐temperature magnetic measurements showed a strong antiferromagnetic interaction between the copper centres within the dimer mediated by the two alkoxido bridges with a J value of –374 cm–1, which is in agreement with the DFT‐cal…

Cyclic voltammetryDimerInorganic chemistrychemistry.chemical_elementCrystal structure[CHIM.INOR]Chemical Sciences/Inorganic chemistrylaw.inventionInorganic Chemistrychemistry.chemical_compoundlawSpectrophotometryMagnetic propertiesmedicine[CHIM]Chemical SciencesElectron paramagnetic resonancePolynuclear complexesmedicine.diagnostic_testCopperIn situ ligand synthesisCrystallographyDensity functional calculationschemistryHemiacetalSodium thiocyanateCyclic voltammetryCopperEPR spectroscopy
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Iodonium complexes of the tertiary amines quinuclidine and 1-ethylpiperidine

2021

Iodonium complexes incorporating tertiary amines have been synthesised to study and explore why such species comprised of alkyl amines are relatively rare. The complexes were characterised in solution (1H and 15N NMR spectroscopy) and the solid state (SCXRD), and analysed computationally. peerReviewed

chemistry.chemical_classificationkemiallinen synteesiamiinit010405 organic chemistryChemistrySolid-state1-ethylpiperidineNuclear magnetic resonance spectroscopykompleksiyhdisteet010402 general chemistry01 natural sciencesMedicinal chemistry0104 chemical sciencesInorganic Chemistryjodichemistry.chemical_compoundAlkylQuinuclidine
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Utility of Three-Coordinate Silver Complexes Toward the Formation of Iodonium Ions

2021

The work herein describes the synthesis of five three-coordinate silver(I) complexes comprising a bidentate ligand L1, either bpy (2,2′-bipyridyl) or bpyMe2 (4,4′-dimethyl-2,2′-dipyridyl), and a monodentate ligand L2, either mtz (1-methyl-1H-1,2,3-triazole), 4-Etpy (4-ethylpyridine), or 4-DMAP (N,N-dimethylpyridin-4-amine). Upon reaction of the three-coordinate silver(I) complexes with 0.5 equiv of I2, the reactions quantitatively produce a 1:1 pair of complexes of a four-coordinate silver(I) complex [Ag(L1)2]PF6 and a two-coordinate iodonium complex [I(L2)2]PF6. The combination of [Ag(bpyMe2)2]PF6 and [I(4-DMAP)2]PF6 gave rise to an I+···Ag+ interaction where the I+ acts as a nucleophile, …

Inorganic Chemistrykemiallinen synteesiDenticityNucleophilekemialliset yhdisteetChemistryhopealiganditkompleksiyhdisteetPhysical and Theoretical ChemistryMedicinal chemistryArticleIon
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Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(iii) Schiff base complexes: synthesis, structure and magnetic s…

2020

The crystal structure and magnetic properties of two mononuclear iron(III) Schiff base complexes, [FeL1(NCS)2] (1), HL1 = 2-[1-[[2-[(2-aminoethyl)amino]ethyl]imino]ethyl]phenol and [FeL2(N3)Cl] (2), HL2 = 2-(-1-(2-(2-aminoethylamino)ethylimino)ethyl)-4-methylphenol are reported. Each complex contains a Fe(III) ion surrounded by a N3O Schiff base ligand and two NCS− ligands (in 1) or one N3− and one Cl− ligands (in 2). The magnetic properties can be well reproduced with zero field splittings in the high spin S = 5/2 Fe(III) ions and weak intermolecular Fe–Fe interactions mediated by hydrogen bonds. This intermolecular antiferromagnetic interaction has been validated by using DFT calculations…

Crystallographychemistry.chemical_compoundSchiff baseChemistryLigandHydrogen bondGeneral Chemical EngineeringIntermolecular forceAntiferromagnetismGeneral ChemistryCrystal structureSpin (physics)IonRSC Advances
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Short X···N Halogen Bonds With Hexamethylenetetraamine as the Acceptor

2021

Hexamethylenetetramine (HMTA) and N-haloimides form two types of short (imide)X···N and X–X···N (X = Br, I) halogen bonds. Nucleophilic substitution or ligand-exchange reaction on the peripheral X of X–X···N with the chloride of N-chlorosuccinimide lead to Cl–X···N halogen-bonded complexes. The 1:1 complexation of HMTA and ICl manifests the shortest I···N halogen bond [2.272(5) Å] yet reported for an HMTA acceptor. Two halogen-bonded organic frameworks are prepared using 1:4 molar ratio of HMTA and N-bromosuccinimide, each with a distinct channel shape, one possessing oval and the other square grid. The variations in channel shapes are due to tridentate and tetradentate (imide)Br···N coordi…

116 Chemical scienceschemistry.chemical_elementHMTAN-haloimidechemistry.chemical_compoundkemialliset sidoksethalogen bond. hexamethylenetetraamine. N-haloimide.Nucleophilic substitutionsupramolekulaarinen kemiaQD1-999orgaaniset yhdisteetOriginal ResearchInterhalogenHalogen bondBrominehalogeenitChemistryhexamethylenetetraaminehalogen bond. hexamethylenetetraamine. N-haloimideGeneral ChemistryAcceptorChemistryCrystallographyCovalent bondinterhalogenHalogendihalogenhalogen bondHexamethylenetetramine
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Supramolecular Assembly of Metal Complexes by (Aryl)I⋅⋅⋅d[PtII] Halogen Bonds

2020

The theoretical data for the half-lantern complexes [{Pt( CN^ )(μ- SN^ )}2 ] [1-3; CN^ is cyclometalated 2-Ph-benzothiazole; SN^ is 2-SH-pyridine (1), 2-SH-benzoxazole (2), 2-SH-tetrafluorobenzothiazole (3)] indicate that the Pt⋅⋅⋅Pt orbital interaction increases the nucleophilicity of the outer d z2 orbitals to provide assembly with electrophilic species. Complexes 1-3 were co-crystallized with bifunctional halogen bonding (XB) donors to give adducts (1-3)2 ⋅(1,4-diiodotetrafluorobenzene) and infinite polymeric [1⋅1,1'-diiodoperfluorodiphenyl]n . X-ray crystallography revealed that the supramolecular assembly is achieved through (Aryl)I⋅⋅⋅d z2 [PtII ] XBs between iodine σ-holes and lone pa…

chemistry.chemical_classificationHalogen bond010405 organic chemistryArylOrganic ChemistrySupramolecular chemistryGeneral Chemistry010402 general chemistry01 natural sciencesCatalysis0104 chemical sciencesSupramolecular assemblychemistry.chemical_compoundCrystallographychemistryElectrophileNon-covalent interactionsBifunctionalLone pairChemistry – A European Journal
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Observation of novel oxygen⋯oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: a combined experimental and computati…

2015

Two mononuclear cobalt(III) Schiff base complexes with azide [Co(L)(N3)(L0 )] (1) and [Co(L)(N3)(L00)] (2) {where HL ¼ 1-((2-(diethylamino)ethylimino)methyl)naphthalene-2-ol, HL0 ¼ 2-hydroxy-1-naphthaldehyde and HL00 ¼ acetylacetone} have been synthesized and characterized by elemental analysis, IR and UV-Vis spectroscopy and single crystal X-ray diffraction studies. Both complexes show mononuclear structures with azide as terminal coligand. Structural features have been examined in detail that reveal the formation of interesting supramolecular networks generated through non-covalent forces including hydrogen bonding, C–H/H–C and C–H/p interactions. These interactions have been studied ener…

Schiff basekemianovel oxygenStereochemistryHydrogen bondGeneral Chemical EngineeringAcetylacetoneSupramolecular chemistrychemistry.chemical_elementGeneral ChemistrychemistrycobaltSupramolecular assemblychemistry.chemical_compoundCrystallographychemistryAzidekobolttiCobaltta116Natural bond orbitalRSC Advances: an international journal to further the chemical sciences
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Molecular recognition of nucleotides in water by scorpiand-type receptors based on nucleobase discrimination.

2014

Abstract: The detection of nucleotides is of crucial impor-tance because they are the basic building blocks of nucleicacids. Scorpiand-based polyamine receptors functionalizedwith pyridine or anthracene units are able to form stablecomplexes with nucleotides in water, based on coulombic,p–p stacking, and hydrogen-bonding interactions. This be-havior has been rationalized by means of an explorationwith NMR spectroscopy and DFT calculations. Binding con-stants were determined by potentiometry. Fluorescencespectroscopy studies have revealed the potential of these re-ceptors as sensors to effectively and selectively distinguishguanosine-5’-triphosphate (GTP) from adenosine-5’-triphos-phate (ATP…

GTP'StereochemistryStackingSupramolecular chemistrysensorsCatalysissupramolecular chemistryNucleobaseMolecular recognitionAdenosine TriphosphateMoleculeNucleotidescorpiandsNuclear Magnetic Resonance Biomolecularchemistry.chemical_classificationMolecular StructureNucleotidesOrganic ChemistryWaterHydrogen BondingGeneral ChemistryNuclear magnetic resonance spectroscopyModels TheoreticalSpectrometry Fluorescencechemistrymolecular recognitionGuanosine TriphosphateChemistry (Weinheim an der Bergstrasse, Germany)
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Supramolecular Assembly of Metal Complexes by (Aryl)I⋯dz2[PtII] Halogen Bond

2020

The theoretical data for the half‐lantern complexes [Pt(C^N)(μ‐S^N)] 2 ( 1 – 3 ; С^N is cyclometalated 2‐Ph‐benzothiazole; S^N is 2‐SH‐pyridine 1 , 2‐SH‐benzoxazole 2 , 2‐SH‐tetrafluorobenzothiazole 3 ) indicate that the Pt···Pt orbital interaction leads to an increment of the nucleophilicity of the outer d z 2 ‐orbitals to provide assembly with electrophilic species. 1 – 3 were co‐crystallized with bifunctional halogen bond (XB) donors to give adducts ( 1 – 3 ) 2 ∙(1,4‐diiodotetrafluorobenzene) and infinite polymeric [ 1 ·1,1’‐diiodoperfluorodiphenyl] n . X‐ray crystallography revealed that the supramolecular assembly is achieved via (Aryl)I∙∙∙ d z 2 [Pt II ] XB between iodine σ‐holes and …

platinakemialliset sidoksetcyclometalated complexhalogen bondingsupramolekulaarinen kemiaplatinumkompleksiyhdisteetsupramolecular chemistrytheoretical calculations
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Do 2-coordinate iodine(I) and silver(I) complexes form Nucleophilic Iodonium Interactions (NIIs) in solution?

2022

The interaction of a [bis(pyridine)iodine(I)]+ cation with a [bis(pyridine)silver(I)]+ cation, in which an iodonium ion acts as nucleophile by transferring electron density to the silver(I) cation, is reinvestigated herein. No measurable interaction is observed between the cationic species in solution by NMR; DFT reveals that if there is an attractive interaction between this complexes in solution, it is dominantly the π-π interaction of pyridines peerReviewed

jodikemialliset yhdisteethopeaNMR halogen bondkidetiede
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Iodine(i) complexes incorporating sterically bulky 2-substituted pyridines

2022

The silver(I) and iodine(I) complexes of the 2-substituted pyridines 2-(diphenylmethyl)pyridine (1) and 2-(1,1-diphenylethyl)pyridine (2), along with their potential protonated side products, were synthesised to investigate the steric limitations of iodine(I) complex formation. The complexes were characterised by 1H and 1H–15N HMBC NMR, X-ray crystallography, and DFT calculations. The solid-state structures for the silver(I) and iodine(I) complexes were extensively compared to the literature and analysed by DFT to examine the influence of the sterically bulky pyridines and their anions. peerReviewed

jodikemiakemialliset yhdisteethopeasupramolekulaarinen kemiaröntgenkristallografia
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Macrocyclic complexes based on [N⋯I⋯N]+ halogen bonds

2021

New 1–2 nm macrocyclic iodine(I) complexes prepared VIA a simple ligand exchange reaction manifest rigid 0.5–1 nm cavities that bind the hexafluorophosphate anion in the gas phase. The size of the cavities and the electrostatic interactions with the iodine(I) cations influence the anion binding properties of these macrocyclic complexes. peerReviewed

jodikemialliset sidoksethalogeenitkompleksiyhdisteet
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Asymmetric [N–I–N]+ halonium complexes

2020

The first asymmetric halogen-bonded iodonium complexes [I(py)(4-DMAP)]PF6 (2c) and [I(py)(4-Etpy)]PF6 (2e) were prepared via [N-Ag-N]+ → [N-I-N]+ cation exchange of their analogous 2-coordinate silver complexes. The complexes were characterised by 1H and 1H-15N HMBC NMR spectroscopy, and single crystal X-ray crystallography. peerReviewed

kemialliset sidoksethalogeenitkompleksiyhdisteet
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CCDC 1982282: Experimental Crystal Structure Determination

2020

Related Article: Eugene A. Katlenok, Matti Haukka, Oleg V. Levin, Antonio Frontera, Vadim Yu. Kukushkin|2020|Chem.-Eur.J.|26|7692|doi:10.1002/chem.202001196

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(mu-pyridine-2-thiolato)-bis(2-(13-benzothiazol-2-yl)phenyl)-di-platinum hemikis(2356-tetrafluoro-14-di-iodobenzene) dichloromethane solvateExperimental 3D Coordinates
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CCDC 2041029: Experimental Crystal Structure Determination

2021

Related Article: Goulielmina Anyfanti, Antonio Bauzá, Lorenzo Gentiluomo, João Rodrigues, Gustavo Portalone, Antonio Frontera, Kari Rissanen, Rakesh Puttreddy|2021|Frontiers in Chemistry|9||doi:10.3389/fchem.2021.623595

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-[(113-trioxo-13-dihydro-2H-12-benzothiazol-2-yl)-iodanyl]-1357-tetraazatricyclo[3.3.1.137]decan-1-iumExperimental 3D Coordinates
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CCDC 1982285: Experimental Crystal Structure Determination

2020

Related Article: Eugene A. Katlenok, Matti Haukka, Oleg V. Levin, Antonio Frontera, Vadim Yu. Kukushkin|2020|Chem.-Eur.J.|26|7692|doi:10.1002/chem.202001196

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(mu-4567-tetrafluoro-13-benzothiazole-2-thiolato)-bis(2-(13-benzothiazol-2-yl)phenyl)-di-platinum hemikis(2356-tetrafluoro-14-di-iodobenzene) benzene solvateExperimental 3D Coordinates
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CCDC 2041028: Experimental Crystal Structure Determination

2021

Related Article: Goulielmina Anyfanti, Antonio Bauzá, Lorenzo Gentiluomo, João Rodrigues, Gustavo Portalone, Antonio Frontera, Kari Rissanen, Rakesh Puttreddy|2021|Frontiers in Chemistry|9||doi:10.3389/fchem.2021.623595

(1357-tetraazaadamantane-13-diium-13-diyl)bis((25-dioxopyrrolidin-1-yl)iodate)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2036381: Experimental Crystal Structure Determination

2021

Related Article: Tanmoy Basak, Carlos J. Gómez-García, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay|2021|RSC Advances|11|3315|doi:10.1039/D0RA09425K

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(2-{1-[(2-{[2-(amino)ethyl]amino}ethyl)imino]ethyl}-4-methylphenolato)-(azido)-chloro-ironExperimental 3D Coordinates
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CCDC 2064893: Experimental Crystal Structure Determination

2021

Related Article: Jas S. Ward, Antonio Frontera, Kari Rissanen|2021|Chem.Commun.|57|5094|doi:10.1039/D1CC01505B

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinatesbis(2-ethylpyridine)-silver hexafluorophosphate
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CCDC 1996938: Experimental Crystal Structure Determination

2020

Related Article: Jas S. Ward, Giorgia Fiorini, Antonio Frontera, Kari Rissanen|2020|Chem.Commun.|56|8428|doi:10.1039/D0CC02758H

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(4-(dimethylamino)pyridine)-silver hexafluorophosphateExperimental 3D Coordinates
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CCDC 2041027: Experimental Crystal Structure Determination

2021

Related Article: Goulielmina Anyfanti, Antonio Bauzá, Lorenzo Gentiluomo, João Rodrigues, Gustavo Portalone, Antonio Frontera, Kari Rissanen, Rakesh Puttreddy|2021|Frontiers in Chemistry|9||doi:10.3389/fchem.2021.623595

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1357-tetraazatricyclo[3.3.1.137]decane bis(1-bromopyrrolidine-25-dione) tetrachloromethane solvateExperimental 3D Coordinates
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CCDC 2041025: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographybis(2-bromo-1H-isoindole-13(2H)-dione) 1357-tetraazatricyclo[3.3.1.137]decaneCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2071315: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal Structuretetra-n-butylammonium 2-(4-cyanoanilino)-4-[(4-cyanophenyl)imino]-3-oxocyclobut-1-en-1-olateCell ParametersExperimental 3D Coordinates
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CCDC 881999: Experimental Crystal Structure Determination

2013

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(mu2-Chloro)-bis(2-((1-(pyridin-2-yl)ethylidene)amino)terephthalato)-di-copper(ii) monohydrateExperimental 3D Coordinates
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CCDC 1915911: Experimental Crystal Structure Determination

2019

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterstetrabutylammonium 3-iodo-14-dioxo-14-dihydronaphthalen-2-olateExperimental 3D Coordinates
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CCDC 2041026: Experimental Crystal Structure Determination

2021

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Space GroupCrystallography1357-tetraazatricyclo[3.3.1.137]decane 1-bromopyrrolidine-25-dione dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1982284: Experimental Crystal Structure Determination

2020

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2021

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CCDC 1047382: Experimental Crystal Structure Determination

2015

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Space GroupCrystallographyCrystal System(Acetylacetonato)-azido-(1-((2-(diethylamino)ethyl)carbonoimidoyl)-2-naphtholato)-cobalt(iii)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2062095: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal Structure(44'-dimethyl-22'-bipyridine)-(4-ethylpyridine)-silver hexafluorophosphateCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1544334: Experimental Crystal Structure Determination

2018

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscatena-[(mu-isothiocyanato)-(N'-[1-(pyridin-2-yl)ethylidene]acetohydrazide)-copper (mu-isothiocyanato)-(N-[1-(pyridin-2-yl)ethylidene]ethanehydrazonato)-copper perchlorate methanol solvate]Experimental 3D Coordinates
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CCDC 1915912: Experimental Crystal Structure Determination

2019

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Space GroupCrystallographyCrystal Systemtetrabutylammonium 3-carboxybenzoateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2062096: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(22'-bipyridine)-(NN-dimethylpyridin-4-amine)-silver hexafluorophosphateExperimental 3D Coordinates
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CCDC 2036380: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal Structure(2-{1-[(2-{[2-(amino)ethyl]amino}ethyl)imino]ethyl}phenolato)-bis(isothiocyanato)-ironCell ParametersExperimental 3D Coordinates
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CCDC 2064897: Experimental Crystal Structure Determination

2021

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bis[4-(propan-2-yl)pyridin-1-yl]iodanium hexafluorophosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2084411: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 1982286: Experimental Crystal Structure Determination

2020

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Space GroupCrystallographybis(mu-4567-tetrafluoro-13-benzothiazole-2-thiolato)-bis[2-(13-benzothiazol-2-yl)phenyl]-di-platinumCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2041018: Experimental Crystal Structure Determination

2021

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CCDC 2062097: Experimental Crystal Structure Determination

2021

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Space GroupCrystallography(44'-dimethyl-22'-bipyridine)-(NN-dimethylpyridin-4-amine)-silver hexafluorophosphateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2041031: Experimental Crystal Structure Determination

2021

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bis(12345-pentafluoro-6-iodobenzene) 1357-tetraazatricyclo[3.3.1.137]decaneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2041032: Experimental Crystal Structure Determination

2021

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Space GroupCrystallography1245-tetrafluoro-36-diiodobenzene 1357-tetraazatricyclo[3.3.1.137]decaneCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1996937: Experimental Crystal Structure Determination

2020

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CCDC 2041019: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 933880: Experimental Crystal Structure Determination

2014

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catena-(bis(mu~2~-2-(Methoxy(oxy)methyl)pyridine)-(mu~2~-thiocyanato-NS)-isothiocyanato-di-copper)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1051564: Experimental Crystal Structure Determination

2015

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researchProduct

CCDC 2041024: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1357-tetraazatricyclo[3.3.1.137]decane bis(1-bromopyrrolidine-25-dione) chloroform solvateExperimental 3D Coordinates
researchProduct

CCDC 2064896: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2062098: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2041020: Experimental Crystal Structure Determination

2021

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CCDC 2079433: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2064898: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2062101: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2064895: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2041022: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2079434: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 1996939: Experimental Crystal Structure Determination

2020

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researchProduct

CCDC 1560984: Experimental Crystal Structure Determination

2018

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researchProduct

CCDC 1996942: Experimental Crystal Structure Determination

2020

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researchProduct

CCDC 1994095: Experimental Crystal Structure Determination

2020

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersaqua-chloro-[22'-{ethane-12-diylbis[(azanylylidene)methanylylidene]}bis(4-methoxyphenolato)]-manganeseExperimental 3D Coordinates
researchProduct

CCDC 1996944: Experimental Crystal Structure Determination

2020

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researchProduct

CCDC 1055476: Experimental Crystal Structure Determination

2017

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Space GroupCrystallographyNN-diethylethanaminium bis(5-chloro-2-((35-di-t-butyl-2-(oxy)phenyl)amino)benzoato radical)-iron(iii)Crystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1996940: Experimental Crystal Structure Determination

2020

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(4-(dimethylamino)pyridine)-pyridine-silver hexafluorophosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1477729: Experimental Crystal Structure Determination

2016

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researchProduct

CCDC 1996943: Experimental Crystal Structure Determination

2020

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researchProduct

CCDC 2041023: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 1047381: Experimental Crystal Structure Determination

2015

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researchProduct

CCDC 2079430: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 1991670: Experimental Crystal Structure Determination

2020

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Space GroupCrystallographydiaqua-(22'-[ethane-12-diylbis(azanylylidenemethanylylidene)]bis(4-methoxyphenolato))-manganese(iii) oxonium bis(mu-cyano)-diaqua-tetracyano-bis(22'-[ethane-12-diylbis(azanylylidenemethanylylidene)]bis(4-methoxyphenolato))-iron(ii)-di-manganese(iii) tetrahydrateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2079432: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 1982283: Experimental Crystal Structure Determination

2020

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researchProduct

CCDC 1560985: Experimental Crystal Structure Determination

2018

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researchProduct

CCDC 1477730: Experimental Crystal Structure Determination

2016

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researchProduct

CCDC 2064891: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2062099: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2041030: Experimental Crystal Structure Determination

2021

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(Hexamethylenetetramine)iodonium tri-iodideExperimental 3D Coordinates
researchProduct

CCDC 2079431: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2064894: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2062100: Experimental Crystal Structure Determination

2021

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researchProduct

CCDC 2062094: Experimental Crystal Structure Determination

2021

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researchProduct

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2020

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