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

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2023-12-22 DOI:10.1007/s10870-023-01002-1

M. O. Mazurin, D. S. Tsvetkov, P. A. Slepukhin

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Abstract

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.

Graphical Abstract

Unit cell content of the glycine-triglycinium pentachlorocuprate, determined by the SC XRD analysis

Abstract Image

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卡替纳-三riglycinium-µ-氯ido-四氯琥珀酸（II）甘氨酸共晶体的晶体结构

通过单晶 X 射线衍射 (SC XRD) 和中程红外光谱法，合成并研究了一种新的复合物--卡替纳-三甘宁-µ-氯代四氯琥珀酸（II）甘氨酸共晶体（或甘氨酸-三甘宁五氯琥珀酸）{(C2H6NO2)3CuCl5-(C2H5NO2)}n。该化合物在非中心对称的三菱 P1 空间群中结晶，晶格参数 a = 5.1277(2)埃，b = 9.1412(6)埃，c = 12.2023(5)埃，α = 101.407(4)°，β = 97.460(3)°，γ = 105.832(4)°，Z = 1。单胞中含有四个甘氨酸离子--三个甘氨酸阳离子和一个通过氢键网络连接的齐聚物离子。化合物的阴离子部分由变形（拉长）八面体的无限链 [CuCl6]n 构成，这些八面体由顶点和拉长轴的交替方向连接。氢原子的位置是通过密度泛函理论（DFT）方法进行几何优化后确定的。热重分析（TGA）显示，标题化合物在空气气氛中稳定至 388-393 K，并在进一步加热时分解。图解摘要通过 SC XRD 分析确定的甘氨酸-三氯化铵五氯杯酸盐的单细胞含量

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.