TY - JOUR

T1 - The Crystal Structure of a Catena-Triglycinium-µ-Chlorido-Tetrachloridocuprate(II) Glycine Co-crystal

AU - Mazurin, M.

AU - Tsvetkov, D.

AU - Slepukhin, P.

N1 - The XRD analysis was carried out using equipment of the Center for Joint Use “Spectroscopy and Analysis of Organic Compounds” at the Postovsky Institute of Organic Synthesis of the Russian Academy of Sciences (Ural Branch).

PY - 2024/3/1

Y1 - 2024/3/1

N2 - A new complex compound, catena-triglycinium-µ-chlorido-tetrachloridocuprate(II) glycine co-crystal (or glycine-triglycinium pentachlorocuprate), {(C2H6NO2)3CuCl5·(C2H5NO2)}n, was synthesized and studied by single crystal X-ray diffraction (SC XRD) and mid-range infrared spectroscopy. The compound crystallizes in a non-centrosymmetric triclinic P1 space group with lattice parameters a = 5.1277(2) Å, b = 9.1412(6) Å, c = 12.2023(5) Å, α = 101.407(4)°, β = 97.460(3)°, γ = 105.832(4)°, Z = 1. The unit cell contains four glycine ions—three glycinium cations and single zwitter-ion—linked through hydrogen bonds network. The anionic part of the compound is presented by infinite chains [CuCl6]n of distorted (elongated) octahedra, connected by vertices and alternating direction of elongated axis. Positions of hydrogen atoms were refined using geometry optimization via density functional theory (DFT) approach. Thermogravimetric analysis (TGA) showed the title compound to be stable in air atmosphere up to ∼ 388‒393 K and decomposes upon further heating.

AB - A new complex compound, catena-triglycinium-µ-chlorido-tetrachloridocuprate(II) glycine co-crystal (or glycine-triglycinium pentachlorocuprate), {(C2H6NO2)3CuCl5·(C2H5NO2)}n, was synthesized and studied by single crystal X-ray diffraction (SC XRD) and mid-range infrared spectroscopy. The compound crystallizes in a non-centrosymmetric triclinic P1 space group with lattice parameters a = 5.1277(2) Å, b = 9.1412(6) Å, c = 12.2023(5) Å, α = 101.407(4)°, β = 97.460(3)°, γ = 105.832(4)°, Z = 1. The unit cell contains four glycine ions—three glycinium cations and single zwitter-ion—linked through hydrogen bonds network. The anionic part of the compound is presented by infinite chains [CuCl6]n of distorted (elongated) octahedra, connected by vertices and alternating direction of elongated axis. Positions of hydrogen atoms were refined using geometry optimization via density functional theory (DFT) approach. Thermogravimetric analysis (TGA) showed the title compound to be stable in air atmosphere up to ∼ 388‒393 K and decomposes upon further heating.

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U2 - 10.1007/s10870-023-01002-1

DO - 10.1007/s10870-023-01002-1

M3 - Article

VL - 54

SP - 84

EP - 98

JO - Journal of Chemical Crystallography

JF - Journal of Chemical Crystallography

SN - 1074-1542

IS - 1

ER -