CCDC 261613: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Stabilized 1D Metal in TTF(Ni(dmit)2\text{}_{2})2\text{}_{2} through Very Weak Coupling between Phonons and Weakly Correlated Fermions

Extended Hückel band structure calculations derived from low temperature X-ray structural data, provide evidence, as temperature decreases, for an increasing 1D character of the multiparallel bands of the TTF(Ni(dmit)$\text{}_{2}$)$\text{}_{2}$ compound. This result is discussed within the monotonous metallic behaviour of the weakly correlated fermions gas, despite condensations of charge density wave instabilities

CCDC 261614: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Experimental and Theoretical Characterization of the Magnetic Properties of CuF2(H2O)(2)(pyz) (pyz = pyrazine): A Two-Dimensional Quantum Magnet Arising from Supersuperexchange Interactions through Hydrogen Bonded Paths

The structural, electronic, and magnetic properties of the new linear chain coordination polymer CuF 2(H 20) 2(pyz) (pyz = pyrazine) were determined by single crystal X-ray diffraction at various temperatures, SQUID magnetometry, pulsed-field magnetization, ESR, muon-spin relaxation (uSR), and electronic structure calculations. Each Cu 2+ ion of CuF 2(H 2O) 2(pyz) is located at a distorted CuF 2O 2N 2octahedron with axial elongation along the Cu-N bonds. These octahedra are tethered together by strong F. . . H-O hydrogen bonds to yield two-dimensional (2D) square nets in the bc-plane that are linked along the α-direction by pyrazine linkages. Measurements of the g-factor by ESR along with first principles density functional theory electronic structure calculations show that the magnetic orbital of the Cu 2+ ion lies in the CUF 2O 2 plane thus forming a 2D antiferromagnetic square lattice. A broad maximum observed in χ(T) at 10 K indicates a modest spin exchange interaction through the Cu-F. . . H-O-Cu supersuperexchange paths, and a theoretical fit of χ(T) to a 2D square model gives J 2D LK B= -5.58(1) K (in the convention where J rather than 2J is used for spin exchange). At lower temperatures, χ(T) shows a sharp peak at ̃2.6 K, which signals a transition to a long-range magnetic ordering as confirmed by coherent precession of implanted muons. Isothermal M{B) measurements made at 0.5 K on an aligned single crystal reveal magnetic saturation, M sat, at 28.8 T (Blla) while a higher field of 33.1 T is required to saturate the spins when B is applied perpendicular to the α-axis thus showing clear anisotropy in these orientations. The presence of strong hydrogen bonds in CuF 2(H 20)2(ρyz) causes the chains to adopt a tilted packing arrangement, thus leading to a novel ground-state likely characterized by spin-canting within the 2D layers and a markedly increased critical temperature relative to the well-known Cu(NO 3) 2(pyz) polymer chain compound. © 2008 American Chemical Society