Jana Chrappová, Yogeswara Rao Pateda, Erik Rakovský
{"title":"用IAM和HAR方法合成NH4[Zn(cma)(H2O)2]·H2O及其晶体结构分析","authors":"Jana Chrappová, Yogeswara Rao Pateda, Erik Rakovský","doi":"10.1007/s10870-022-00961-1","DOIUrl":null,"url":null,"abstract":"<div><p>The crystal structure of NH<sub>4</sub>[Zn(<i>cma</i>)(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O (<i>cma</i><sup>3–</sup> = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (<i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <i>a</i> = 7.7901(4) Å, <i>b</i> = 11.2368(4) Å, <i>c</i> = 13.2048(5) Å, <i>α</i> = <i>β</i> = <i>γ</i> = 90°, <i>Z</i> = 4) were obtained from the reaction mixture in the form of racemic conglomerate. The single crystal X-ray structure analysis revealed the maximum deviation of bond angles around the Zn atom from an ideal octahedral geometry 14.09° with <i>∑</i> = 67.23° and <i>Θ</i> = 236.69°. Intermolecular interactions are based mainly on a moderate N–H⋯O and O–H⋯O hydrogen bonds. The structure shares similar structural features with other structures containing aspartates and their derivatives as a ligands. The results of using different HAR methods based on semi-empirical (B3LYP) and non-empirical (PBE0) global hybrid GGA DFT functionals were compared.</p><h3>Graphical Abstract</h3><p>The crystal structure of NH<sub>4</sub>[Zn(<i>cma</i>)(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O (<i>cma</i><sup>3–</sup> = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (<i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <i>a</i> = 7.7901(4) Å, <i>b</i> = 11.2368(4) Å, <i>c</i> = 13.2048(5) Å, <i>α</i> = <i>β</i> = <i>γ</i> = 90°, <i>Z</i> = 4) were obtained from the reaction mixture in the form of racemic conglomerate.</p>\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\n </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 2","pages":"228 - 235"},"PeriodicalIF":0.4000,"publicationDate":"2022-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Synthesis and Crystal Structure Analysis of NH4[Zn(cma)(H2O)2]·H2O Using IAM and HAR Approaches\",\"authors\":\"Jana Chrappová, Yogeswara Rao Pateda, Erik Rakovský\",\"doi\":\"10.1007/s10870-022-00961-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The crystal structure of NH<sub>4</sub>[Zn(<i>cma</i>)(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O (<i>cma</i><sup>3–</sup> = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (<i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <i>a</i> = 7.7901(4) Å, <i>b</i> = 11.2368(4) Å, <i>c</i> = 13.2048(5) Å, <i>α</i> = <i>β</i> = <i>γ</i> = 90°, <i>Z</i> = 4) were obtained from the reaction mixture in the form of racemic conglomerate. The single crystal X-ray structure analysis revealed the maximum deviation of bond angles around the Zn atom from an ideal octahedral geometry 14.09° with <i>∑</i> = 67.23° and <i>Θ</i> = 236.69°. Intermolecular interactions are based mainly on a moderate N–H⋯O and O–H⋯O hydrogen bonds. The structure shares similar structural features with other structures containing aspartates and their derivatives as a ligands. The results of using different HAR methods based on semi-empirical (B3LYP) and non-empirical (PBE0) global hybrid GGA DFT functionals were compared.</p><h3>Graphical Abstract</h3><p>The crystal structure of NH<sub>4</sub>[Zn(<i>cma</i>)(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O (<i>cma</i><sup>3–</sup> = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (<i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, <i>a</i> = 7.7901(4) Å, <i>b</i> = 11.2368(4) Å, <i>c</i> = 13.2048(5) Å, <i>α</i> = <i>β</i> = <i>γ</i> = 90°, <i>Z</i> = 4) were obtained from the reaction mixture in the form of racemic conglomerate.</p>\\n <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\\n </div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"53 2\",\"pages\":\"228 - 235\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2022-09-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-022-00961-1\",\"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/s10870-022-00961-1","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 2
摘要
用单晶x射线结构分析确定了NH4[Zn(cma)(H2O)2]·H2O (cma3 - = n -羧甲基天冬氨酸(3 -))的晶体结构。从反应混合物中得到正方晶(P212121, a = 7.7901(4) Å， b = 11.2368(4) Å， c = 13.2048(5) Å， α = β = γ = 90°，Z = 4)。单晶x射线结构分析表明，锌原子周围的键角最大偏离理想八面体构型14.09°，∑= 67.23°，Θ = 236.69°。分子间相互作用主要基于适度的N-H⋯O和O - h⋯O氢键。该结构与其他以天冬氨酸及其衍生物为配体的结构具有相似的结构特征。比较了基于半经验(B3LYP)和非经验(PBE0)全局混合GGA DFT泛函的HAR方法的结果。摘要用单晶x射线结构分析方法测定了NH4[Zn(cma)(H2O)2]·H2O (cma3 - = n -羧甲基天冬氨酸(3 -))的晶体结构。从反应混合物中得到正方晶(P212121, a = 7.7901(4) Å， b = 11.2368(4) Å， c = 13.2048(5) Å， α = β = γ = 90°，Z = 4)。
Synthesis and Crystal Structure Analysis of NH4[Zn(cma)(H2O)2]·H2O Using IAM and HAR Approaches
The crystal structure of NH4[Zn(cma)(H2O)2]·H2O (cma3– = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (P212121, a = 7.7901(4) Å, b = 11.2368(4) Å, c = 13.2048(5) Å, α = β = γ = 90°, Z = 4) were obtained from the reaction mixture in the form of racemic conglomerate. The single crystal X-ray structure analysis revealed the maximum deviation of bond angles around the Zn atom from an ideal octahedral geometry 14.09° with ∑ = 67.23° and Θ = 236.69°. Intermolecular interactions are based mainly on a moderate N–H⋯O and O–H⋯O hydrogen bonds. The structure shares similar structural features with other structures containing aspartates and their derivatives as a ligands. The results of using different HAR methods based on semi-empirical (B3LYP) and non-empirical (PBE0) global hybrid GGA DFT functionals were compared.
Graphical Abstract
The crystal structure of NH4[Zn(cma)(H2O)2]·H2O (cma3– = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (P212121, a = 7.7901(4) Å, b = 11.2368(4) Å, c = 13.2048(5) Å, α = β = γ = 90°, Z = 4) were obtained from the reaction mixture in the form of racemic conglomerate.
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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