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An X-ray diffraction study of the crystals of 5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine N-acetic acid (1, solvate with dimethylsulfoxide), lithium 5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine N-acetate (2, solvate with water and dimethylformamide) and sodium 5-[2-(3-ethyl-2-benzothiazolidene]ethylidenerhodanine N-acetate (3, octahydrate) have been carried out at 295 K. Crystal data for (1): C16H14N2O3S3.C2H6OS, Mr = 456.6, triclinic, a = 7.664 (6), b = 9.874 (8), c = 14.851 (8) Å, α = 101.71 (5), β = 90.45 (5), γ = 102.27 (5)°, V = 1074 (1) Å3, space group P
, Z = 2, F(000) = 476, Dx = 1.412 g cm−3, μ(MoKα) = 0.469 mm−1, R = 0.0698 for 1688 reflections with F > 6σ(F); for (2): Li+.C16H13N2O3S−3.2H2O.1.5C3H7NO, Mr = 530.1, triclinic, a = 7.249 (5), b = 10.773 (6), c = 16.433 (13) Å, α = 87.66 (6), β = 85.22 (6), γ = 77.04 (6)°, V = 1246 (1) Å3, space group P1, Z = 2, F(000) = 556, Dx = 1.413 g cm−3, μ(Mo Kα) = 0.342 mm−1, R = 0.0551 for 2360 reflections with F > 6σ(F); for (3): Na+.C16H13N2O3S−3.8H2O, Mr = 544.6, monoclinic, a = 46.209 (12), b = 7.005 (3), c = 16.583 (8) Å, β = 109.45 (4)°, V = 5061 (6) Å3, space group C2/c, Z = 8, F(000) = 2288, Dx = 1.429 Mg m−3, μ(Mo Kα) = 0.365 mm−1, R = 0.0440 for 2680 reflections with F > 6σ(F). Crystals (1) and (2) are built up of stacks of head-to-tail oriented molecules and anions, respectively, which have alternating interplanar separations of 3.41 (1) and 3.46 (1) Å for (1), and 3.38 (1) and 3.45 (1) Å, for (2) (so-called H aggregation of dye). The Li+ cations and solvent molecules form the cationic layers in crystal (2), alternating with the anionic layers along the c direction. The shifted head-to-head oriented anions in crystal (3) form uniform stacks along the b axis at the interplanar separation of 3.39 (1) Å (so called J aggregation of dye). The stacks are arranged in bilayers with the O atoms on the outer surfaces of the bilayers. The inorganic layers situated between the anionic organic bilayers consist of extended chains of distorted edge-shared polyhedra of Na+ cations and water molecules. The O atoms on the outer surfaces of the bilayers do not participate in the direct ionic interactions with the Na+ cations. The structure and stability of layered organic inorganic structures with internal surfaces are discussed by means of the crystal structures of (1)–(3) and literature data.
, Z = 2, F(000) = 476, Dx = 1.412 g cm−3, μ(MoKα) = 0.469 mm−1, R = 0.0698 for 1688 reflections with F > 6σ(F); for (2): Li+.C16H13N2O3S−3.2H2O.1.5C3H7NO, Mr = 530.1, triclinic, a = 7.249 (5), b = 10.773 (6), c = 16.433 (13) Å, α = 87.66 (6), β = 85.22 (6), γ = 77.04 (6)°, V = 1246 (1) Å3, space group P1, Z = 2, F(000) = 556, Dx = 1.413 g cm−3, μ(Mo Kα) = 0.342 mm−1, R = 0.0551 for 2360 reflections with F > 6σ(F); for (3): Na+.C16H13N2O3S−3.8H2O, Mr = 544.6, monoclinic, a = 46.209 (12), b = 7.005 (3), c = 16.583 (8) Å, β = 109.45 (4)°, V = 5061 (6) Å3, space group C2/c, Z = 8, F(000) = 2288, Dx = 1.429 Mg m−3, μ(Mo Kα) = 0.365 mm−1, R = 0.0440 for 2680 reflections with F > 6σ(F). Crystals (1) and (2) are built up of stacks of head-to-tail oriented molecules and anions, respectively, which have alternating interplanar separations of 3.41 (1) and 3.46 (1) Å for (1), and 3.38 (1) and 3.45 (1) Å, for (2) (so-called H aggregation of dye). The Li+ cations and solvent molecules form the cationic layers in crystal (2), alternating with the anionic layers along the c direction. The shifted head-to-head oriented anions in crystal (3) form uniform stacks along the b axis at the interplanar separation of 3.39 (1) Å (so called J aggregation of dye). The stacks are arranged in bilayers with the O atoms on the outer surfaces of the bilayers. The inorganic layers situated between the anionic organic bilayers consist of extended chains of distorted edge-shared polyhedra of Na+ cations and water molecules. The O atoms on the outer surfaces of the bilayers do not participate in the direct ionic interactions with the Na+ cations. The structure and stability of layered organic inorganic structures with internal surfaces are discussed by means of the crystal structures of (1)–(3) and literature data.
