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顺式双-{4-苯基-1-[(3R)-1,7,7-三甲基-2-氧代双环-[2.2.1]庚烷-3-亚基]硫代氨基脲根合-κ(3)O,N(1),S}镉(II)与一个未知溶剂分子的晶体结构

Crystal structure of cis-bis-{4-phenyl-1-[(3R)-1,7,7-tri-methyl-2-oxobi-cyclo-[2.2.1]heptan-3-ylidene]thio-semicarbazidato-κ(3) O,N (1),S}cadmium(II) with an unknown solvent mol-ecule.

作者信息

Nogueira Vanessa Senna, Bresolin Leandro, Näther Christian, Jess Inke, de Oliveira Adriano Bof

机构信息

Escola de Química e Alimentos, Universidade Federal do Rio Grande, Av. Itália km 08, Campus Carreiros, 96203-900 Rio Grande-RS, Brazil.

Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Strasse 2, D-24118 Kiel, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Nov 21;71(Pt 12):m234-5. doi: 10.1107/S2056989015021428. eCollection 2015 Dec 1.

DOI:10.1107/S2056989015021428
PMID:26870441
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4719850/
Abstract

The reaction between the racemic mixture of the camphor-4-phenyl-thio-semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The Cd(II) ion is six-coordinated in a distorted octa-hedral environment by two deprotonated thio-semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol-ecules are connected via pairs of N-H⋯S and C-H⋯S inter-actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol-ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information.

摘要

樟脑 - 4 - 苯基 - 硫代 - 氨基脲衍生物的外消旋混合物与二水合醋酸镉反应生成了标题化合物[Cd(C₁₇H₂₀N₃OS)₂]。Cd(II)离子在扭曲的八面体环境中通过两个去质子化的硫代氨基脲配体以三齿螯合模式作为O、N、S供体进行六配位,形成五元螯合环。在晶体中,分子通过N - H⋯S和C - H⋯S相互作用对连接,形成中心对称二聚体。其中一个配体在樟脑单元的两组位点上无序,占位因子分别为0.7和0.3。该结构包含额外的溶剂分子,这些溶剂分子无序,且未找到合理的拆分模型。因此,使用PLATON中的SQUEEZE程序[Spek(2015 ▸). Acta Cryst. C71, 9 - 18]对无序溶剂的数据进行了校正。由于通过数据处理去除了无序溶剂,且溶剂实体的数量仅为推测值,因此它们未被纳入化学式以及后续的化学或晶体信息中。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/dbead3eaeef1/e-71-0m234-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/62f9e775b074/e-71-0m234-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/b4604323636c/e-71-0m234-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/dbead3eaeef1/e-71-0m234-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/62f9e775b074/e-71-0m234-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/b4604323636c/e-71-0m234-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ddf/4719850/dbead3eaeef1/e-71-0m234-fig3.jpg

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