双[-苄基 3-(呋喃-2-基亚甲基)二硫代氨基甲酸盐-κ ，]铜(II)：晶体结构与 Hirshfeld 表面分析
Bis[-benzyl 3-(furan-2-yl-methyl-idene)di-thio-carbazato-κ ,]copper(II): crystal structure and Hirshfeld surface analysis.
作者信息
Yusof Enis Nadia Md, Nasri Nazhirah Muhammad, Ravoof Thahira B S A, Jotani Mukesh M, Tiekink Edward R T
机构信息
Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor Darul Ehsan, Malaysia.
Discipline of Chemistry, School of Environmental and Life Sciences, University of Newcastle, University Drive, Callaghan, NSW 2308, Australia.
出版信息
Acta Crystallogr E Crystallogr Commun. 2019 May 14;75(Pt 6):794-799. doi: 10.1107/S2056989019006145. eCollection 2019 Jun 1.
The title Cu complex, [Cu(CHNOS)], features a -NS donor set as a result of the Cu atom being located on a crystallographic centre of inversion and being coordinated by thiol-ate-S and imine-N atoms derived from two di-thio-carbazate anions. The resulting geometry is distorted square-planar. In the crystal, π(chelate ring)-π(fur-yl) [inter-centroid separation = 3.6950 (14) Å and angle of inclination = 5.33 (13)°] and phenyl-C-H⋯π(phen-yl) inter-actions sustain supra-molecular layers lying parallel to (02). The most prominent inter-actions between layers, as confirmed by an analysis of the calculated Hirshfeld surface, are phenyl-H⋯H(phen-yl) contacts. Indications for Cu⋯(fur-yl) contacts (Cu⋯ = 3.74 Å) were also found. Inter-action energy calculations suggest the contacts between mol-ecules are largely dispersive in nature.
标题为Cu配合物[Cu(CHNOS)]，由于铜原子位于晶体学反演中心，并由源自两个二硫代卡巴腙阴离子的硫醇盐-S和亚胺-N原子配位，其具有-NS供体集。所得几何形状为扭曲的平面正方形。在晶体中，π(螯合环)-π(呋喃基)[质心间距离 = 3.6950 (14) Å，倾斜角 = 5.33 (13)°]和苯基-C-H⋯π(苯基)相互作用维持了平行于(02)的超分子层。通过对计算的Hirshfeld表面分析证实，层间最显著的相互作用是苯基-H⋯H(苯基)接触。还发现了Cu⋯(呋喃基)接触的迹象(Cu⋯ = 3.74 Å)。相互作用能计算表明分子间的接触在很大程度上具有色散性质。
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