{"title":"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","authors":"M. O. Mazurin, D. S. Tsvetkov, P. A. Slepukhin","doi":"10.1007/s10870-023-01002-1","DOIUrl":null,"url":null,"abstract":"<div><p>A new complex compound, catena-triglycinium-µ-chlorido-tetrachloridocuprate(II) glycine co-crystal (or glycine-triglycinium pentachlorocuprate), {(C<sub>2</sub>H<sub>6</sub>NO<sub>2</sub>)<sub>3</sub>CuCl<sub>5</sub>·(C<sub>2</sub>H<sub>5</sub>NO<sub>2</sub>)}<sub>n</sub>, 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 <i>P</i>1 space group with lattice parameters <i>a</i> = 5.1277(2) Å, <i>b</i> = 9.1412(6) Å, <i>c</i> = 12.2023(5) Å, <i>α</i> = 101.407(4)°, <i>β</i> = 97.460(3)°, <i>γ</i> = 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 [CuCl<sub>6</sub>]<sub>n</sub> 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.</p><h3>Graphical Abstract</h3><p>Unit cell content of the glycine-triglycinium pentachlorocuprate, determined by the SC XRD analysis</p>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"54 1","pages":"84 - 98"},"PeriodicalIF":0.4000,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Crystal Structure of a Catena-Triglycinium-µ-Chlorido-Tetrachloridocuprate(II) Glycine Co-crystal\",\"authors\":\"M. O. Mazurin, D. S. Tsvetkov, P. A. Slepukhin\",\"doi\":\"10.1007/s10870-023-01002-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A new complex compound, catena-triglycinium-µ-chlorido-tetrachloridocuprate(II) glycine co-crystal (or glycine-triglycinium pentachlorocuprate), {(C<sub>2</sub>H<sub>6</sub>NO<sub>2</sub>)<sub>3</sub>CuCl<sub>5</sub>·(C<sub>2</sub>H<sub>5</sub>NO<sub>2</sub>)}<sub>n</sub>, 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 <i>P</i>1 space group with lattice parameters <i>a</i> = 5.1277(2) Å, <i>b</i> = 9.1412(6) Å, <i>c</i> = 12.2023(5) Å, <i>α</i> = 101.407(4)°, <i>β</i> = 97.460(3)°, <i>γ</i> = 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 [CuCl<sub>6</sub>]<sub>n</sub> 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.</p><h3>Graphical Abstract</h3><p>Unit cell content of the glycine-triglycinium pentachlorocuprate, determined by the SC XRD analysis</p>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"54 1\",\"pages\":\"84 - 98\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2023-12-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-023-01002-1\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Crystallography","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10870-023-01002-1","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
The Crystal Structure of a Catena-Triglycinium-µ-Chlorido-Tetrachloridocuprate(II) Glycine Co-crystal
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
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.
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