Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling : a challenge for current density functionals

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Di-μ-acetato-κ4O:O′-bis[(1,10-phenanthroline-κ2N,N′)(trifluoromethanesulfonato-κO)copper(II)]

The complete molecule of the title compound, [Cu2(C2H3O2)2(CF3O3S)2(C12H8N2)2], is completed by the application of a twofold rotation and comprises two CuII ions, each of which is pentacoordinated by two N atoms from a bidentate 1,10-phenanthroline (phen) ligand, two O atoms from acetate ligands and an O atom from a trifluoromethanesulfonate anion, forming a (4 + 1) distorted square-pyramidal coordination geometry. The CuII ions are connected by two acetate bridges in a syn–syn configuration. The F atoms of the trifluoromethanesulfonate ligands are disordered, with site-occupation factors of 70 and 30. The molecular structure is stabilized by intramolecular face-to-face π–π interactions with centroid–centroid distances in the range 3.5654 (12)–3.8775(12) Å. The crystal structure is stabilized by C—H...O interactions, leading to a three-dimensional lattice structure

Crystal structure of a two-dimensional grid-type iron(II) coordination polymer: poly[[diaquatetra-μ-cyanido-diargentate(I)iron(II)] trans-1,2-bis(pyridin-2-yl)ethylene disolvate]

In the title compound, {[Ag2Fe(CN)4(H2O)2]·2C12H10N2}n, the asymmetric unit contains one FeII cation, two water molecules, two dicyanidoargentate(I) anions and two uncoordinating 1,2-bis(pyridin-2-yl)ethylene (2,2′-bpe) molecules. Each FeII atom is six-coordinated in a nearly regular octahedral geometry by four N atoms from dicyanidoargentate(I) bridges and two coordinating water molecules. The FeII atoms are bridged by dicyanidoargentate(I) units to give a two-dimensional layer with square-grid spaces. The intergrid spaces with interlayer distance of 6.550 (2) Å are occupied by 2,2′-bpe guest molecules which form O—H...N hydrogen bonds to the host layers. This leads to an extended three-dimensional supramolecular architecture. The structure of the title compound is compared with some related compounds containing dicyanidoargentate(I) ligands and N-donor organic co-ligands

Poly[tris(μ-4,4′-bipyridine-κ2N:N′)bis(dimethyl sulfoxide-κO)tetrakis(thiocyanato-κN)dicobalt(II)]

The asymmetric unit of the title compound, [Co2(NCS)4(C10H8N2)3(C2H6OS)2]n, consists of one CoII atom, two thiocyanate anions, one dimethyl sulfoxide molecule and one and a half 4,4′-bipyridine molecules. The half-molecule is completed by inversion symmetry. The CoII atom is coordinated in a distorted octahedral geometry by two N atoms from two thiocyanate anions, one O atom from dimethyl sulfoxide as a terminal ligand and three N atoms from three 4,4′-bipyridine molecules as bridging ligands linking the cations, with a Co...Co separation of 11.5964 (5) Å. This generates a two-dimensional structure parallel to (-103). A C—H...S hydrogen bond links the layers into a three-dimensional supramolecular framework. The layers are stacked in an ABC fashion preventing the occurrence of interlayer void space and hence leading to the absence of lattice solvent and/or organic guest molecules in the structure

One-Pot multiple metal-organic framework formation: Concomitant generation of structural isomers or of drastically distinct materials

The solvothermal reaction of 2,5-dihydroxyterephthalic acid (H2dhtp) and magnesium(II) nitrate in N,N-dimethylformamide (DMF) led to the simultaneous formation of two structural isomers, namely, the lvt network Mg(dhtp)(dmf)2 (1) and the compound Mg3(dhtp)3(dmf)6·0.75H2O (2) with the pcu α-Po primitive cubic topology. The same reaction conditions with manganese(II) nitrate and terephthalic acid (H2tp) resulted in the concomitant generation of two drastically different metal–organic frameworks (MOFs), namely, Mn2(tp)2(dmf)2 (3) and [Mn(HCOO)3][NC2H8] (4), in which the formato ligands and N,N-dimethylammonium cations arise from DMF degradation.P. G. acknowledges Institució Catalana de Recerca i Estudis Avançats (ICREA) and the Spanish Ministerio de Economía y Competitividad (MEC) (project number CTQ2011-27929-C02-01). A. C. and S. Y. thank the Royal Golden Jubilee Program (RGJ, grant number PHD/0328/2551) and Khon Kaen University for a research grant. S. Y. acknowledges The Thailand Research Fund (grant number BRG5680009), the National Research University Project of Thailand, Office of the Higher Education Commission, through the Advanced Functional Materials Cluster of Khon Kaen University and the Korean Ministry of Education (Center of Excellence for Innovation in Chemistry, PERCH-CIC, Office of the Higher Education Commission).Peer Reviewe