Monoclinic Polymorphs of Bechgaard and Fabre Salts
Source abstract
Abstract
Electrocrystallization where the reactants are confined in two dimensions yields a whole class of unexpected monoclinic polymorphs of the triclinic, prototypical tetramethyltetraselenafulvalene and tetramethyltetrathiafulvalene salts (see Figure). The crystal and electronic structures, as well as the conductivity, of these new and previously known polymorphs of Bechgaard and Fabre salts are described.
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Research context
OpenAlex topics: Organic and Molecular Conductors Research · Magnetism in coordination complexes · Crystallography and molecular interactions
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References (25)
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13. X‐ray single‐crystal diffraction data were collected at 293 K on a Stoe‐IPDS single φ‐axis diffractometer with a two‐dimensional detector based on imaging‐plate technology using Mo Kα monochromatized radiation (λ = 0.71073 Å). An absorption correction was applied using face‐indexing techniques. Structures were solved by direct methods and refined by full‐matrix least‐squares using the program SHELX‐TL. All non‐hydrogen atoms were refined anisotropically; hydrogen atoms were introduced at calculated positions.Crystal data for μ′‐(TMTTF)2ReO4: black platelet (0.60 mm × 0.40 mm × 0.01 mm) C20H24O4ReS8 Mr = 771.07 monoclinic space groupC2/c a = 13.0289(11) b = 8.7867(7) c = 23.858(2) Å β = 97.937(11)° V = 2705.1(4) Å3 Z = 4 ρcalcd = 1.893 g cm–3 μ(Mo Kα) = 5.136 mm–1 F(000) = 1516 2θmax = 51.90° 13 764 reflections collected 2630 unique (Rint = 0.0491) restraints/parameters = 0/159 R1(F) = 0.0262 andwR2(F2) = 0.0562 using 1984 reflections withI > 2σ(I) R1(F) = 0.0370 andwR2(F2) = 0.0575 using all reflections –0.524 < Δρ < 0.403 eÅ–3 GOF = 1.000. CCDC 237 694 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.Crystal data for μ′‐(TMTTF)2IO4: black platelet (0.16 × 0.13 × 0.04 mm3) C20H24IO4S8 Mr = 711.77 monoclinic space groupC2/c a = 13.0442(10) b = 8.7909(5) c = 23.990(2) Å β = 98.029(10)° V = 2723.9(3) Å3 Z = 4 ρcalcd = 1.736 g cm–3 μ(Mo Kα) = 1.815 mm–1 F(000) = 1428 2θmax = 51.50° 13 529 reflections collected 2610 unique (Rint = 0.1356) restraints/parameters = 0/150 R1(F) = 0.0391 andwR2(F2) = 0.0869 using 1268 reflections withI > 2σ(I) R1(F) = 0.0955 andwR2(F2) = 0.1097 using all reflections –0.473 < Δρ < 0.605 eÅ–3 GOF = 1.002. CCDC 237 693 contains the supplementary crystallographic data for this paper.Crystal data for μ″‐(TMTSF)2ClO4: black platelet (0.18 × 0.12 × 0.01 mm3) C20H24ClO4Se8 Mr = 995.52 monoclinic space groupC2/c a = 12.0592(14) b = 8.7900(6) c = 26.386(3) Å β = 95.296(12)° V = 2785.0(5) Å3 Z = 4 ρcalcd = 2.374 g cm–3 μ(Mo Kα) = 10.619 mm–1 F(000) = 1860 2θmax = 51.78° 13 825 reflections collected 2684 unique (Rint = 0.1408) restraints/parameters = 0/168 R1(F) = 0.0327 andwR2(F2) = 0.0644 using 1339 reflections withI > 2σ(I) R1(F) = 0.0811 andwR2(F2) = 0.0881 using all reflections –0.473 < Δρ < 0.881 eÅ–3 GOF = 1.022. CCDC 237 692 contains the supplementary crystallographic data for this paper.
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