{"title":"环戊二烯四晶的晶体结构1,3-二炔的蝶簇化合物,[Cp4Fe4(CO)2(C4Ph2)]","authors":"Shinsaku. Yamazaki, T. Yonemura, Z. Taira","doi":"10.2116/ANALSCIX.24.X279","DOIUrl":null,"url":null,"abstract":"The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"53 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Crystal Structure of the Tetrakis(cyclopentadienyliron); Butterfly Cluster Compound of 1,3-Diyne, [Cp4Fe4(CO)2(C4Ph2)]\",\"authors\":\"Shinsaku. Yamazaki, T. Yonemura, Z. Taira\",\"doi\":\"10.2116/ANALSCIX.24.X279\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.\",\"PeriodicalId\":7796,\"journal\":{\"name\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"volume\":\"53 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2116/ANALSCIX.24.X279\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Sciences: X-ray Structure Analysis Online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2116/ANALSCIX.24.X279","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
摘要
标题化合物的结构由x射线晶体学测定。对称操作(1/2-x, 1/2+y, 1/2-z)生成整个分子。该化合物在单斜晶系中结晶,表征如下:P21/n: a = 12.8340(11) a, b = 17.8961(15) a, c = 12.5827(10) a, β = 90.333(7)°,z = 4, V = 2889.93(4)A3。采用直接法求解晶体结构,并在F2上采用全矩阵最小二乘法进行细化,最终得到R1 = 0.0555, wR2 = 0.1668。该结构由铁四蝶形结构组成,由1,4-二苯基-1,3-丁二炔桥接。1,3-二炔的一个炔基碳原子与翼尖铁原子的键距为(η2:2π),键距分别为Fe3-C1 2.001(6)、Fe3-C3 1.968(6)、Fe4-C1 1.985(6)和Fe4-C3 2.022(6)A;与铰链铁原子的键距为(η1:2σ),键长分别为Fe2-C1 1.955(6)和Fe1-C3 1.989(6)A。然而,两个fe3三角形之间的二面角为108.65°,两个一氧化二碳面盖在机翼上,原子距离为Fe-C 1.900(8) - 2.065(7)A。
Crystal Structure of the Tetrakis(cyclopentadienyliron); Butterfly Cluster Compound of 1,3-Diyne, [Cp4Fe4(CO)2(C4Ph2)]
The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.