Takaishi S., Hosoda M., Kajiwara T. et al. · Inorganic Chemistry · 2009 · 9048-9050
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
The framework has one-dimensional vacant spaces of 3.4 A x 3.4 A, supporting its description as a porous coordination polymer.
Caveat: No gas-sorption surface area or pore-volume measurement is reported in the supplied documents.
9049 / p002 · Crystal structure discussion · Figure 2 · Linked to 3 structured results
Tentatively refined CH3CN/H2O molecules in the channel are not fixed but moving even at 100 K.
Caveat: The refinement is described as tentative and based on large solvent thermal ellipsoids.
p004 · Refinement of electronic density within channel · Figure S2 · Linked to 3 structured results
Cu[Cu(pdt)2] is assigned as the divalent CuII[CuII(pdt)2] state rather than CuI[CuIII(pdt)2].
Caveat: Assignment uses structural and magnetic evidence; residual pore electron density could not be assigned to a specific molecule in the primary structure.
9049 / p002 · Crystal structure discussion · Figure 2 · Linked to 3 structured results
The relatively high conductivity is attributed to donor/acceptor building units and charge bistability between CuI[CuIII(pdt)2] and CuII[CuII(pdt)2].
Caveat: Mechanistic attribution is proposed by the authors; conductivity contact geometry is not reported.
9050 / p003 · Electrical conductivity discussion · Figure 4 · Linked to 3 structured results
The magnetic interaction geometry can form triangular lattices and magnetic frustration in Cu[Cu(pdt)2].
Caveat: Authors explicitly caution that computed coupling quantitativity may be limited because calculations used two distinct units.
9050 / p003 · Magnetic interactions · Linked to 5 structured results
Cu[Cu(pdt)2] shows semiconductive temperature-dependent electrical conductivity with an Arrhenius activation energy of 193 meV.
Caveat: Figure-derived endpoint conductivities are approximate visual estimates.
9050 / p003 · Electrical conductivity discussion · Figure 4 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu[Cu(pdt)2] | Cu[Cu(pdt)2]; CIF formula sum C8 H4 Cu2 N4 S4Cu connector ions and Cu in [Cu(pdt)2] units; assigned as CuII[CuII(pdt)2] in the paper · 2,3-pyrazinedithiolate (pdt) with pyrazine N donor sites and dithiolate S donors | 3D · PristinePorous coordination polymer in a tetragonal lattice with one-dimensional vacant spaces; N atoms of the pyrazine moiety coordinate to Cu ions. | 9048 / p001 · Introduction |
| Cu[Cu(pdt)2] magnetic coupling model structures A-C | DFT fragments of Cu[Cu(pdt)2] containing two CuII ions with point chargesTwo CuII centres per model; surrounding point charges approximate the periodic crystal · pdt-derived bridging fragments from Cu[Cu(pdt)2] | unknown · Model SystemModel A, B and C represent J1, J2 and J3 magnetic interaction pathways in the Cu[Cu(pdt)2] crystal. | p003 · Figure S1 caption · Figure S1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu[Cu(pdt)2] KBr pelletresearch_0201__mat__cu_cu_pdt2 | Pellet · Target Sample · Pristine Framework | Pristine Cu[Cu(pdt)2] dispersed in KBr for room-temperature IR spectroscopy. | 9049 / p002 · Experimental description |
| Cu[Cu(pdt)2] model structures A-Cresearch_0201__mat__cu_cu_pdt2_magnetic_models | Model · Model System · Model | DFT model structures representing J1, J2 and J3 magnetic pathways, built from X-ray crystal geometry. | p003 · Figure S1 caption · Figure S1 |
| Single crystals of Cu[Cu(pdt)2]research_0201__mat__cu_cu_pdt2 | Single Crystal · Target Sample · Pristine Framework | Single crystals grown by slow diffusion in an H-shaped cell; used for structure determination and assigned as the batch for bulk physical-property measurements. | 9049 / p002 · Experimental description |