Makenna R. Miller, Ryann A. Carlotz, Jeremiah E. Stevens, Daniel R. Griffith, Chip Nataro
{"title":"[Fe(CO)3(η - 4-6-外氧-(PAr3)环庚-2,4-二烯-1-酮][BF4] （Ar = m-C6H4CH3或p-C6H4F）的x射线结构","authors":"Makenna R. Miller, Ryann A. Carlotz, Jeremiah E. Stevens, Daniel R. Griffith, Chip Nataro","doi":"10.1007/s10870-024-01036-z","DOIUrl":null,"url":null,"abstract":"<div><p>The structures of [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [tetragonal, <i>a</i> = 35.6005(7), <i>b</i> <b>=</b> 35.6005(7), <i>c</i> = 10.5456(3), space group I4<sub>1</sub>/a] and [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>p</i>-fluorophenylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [triclinic, <i>a</i> = 9.8852(3), <i>b</i> <b>=</b> 10.0996(4), <i>c</i> = 16.0526(4), <i>α</i> = 99.813(3), <i>β</i> = 94.164(2), <i>g</i> = 102.911(3) space group P-1] have been determined. Both structures contain a disordered CH<sub>2</sub>Cl<sub>2</sub> molecule. The tetrafluoroborate ion in [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] is also disordered. There are no close contacts indicative of hydrogen bonding within either structure, but there is <i>π</i>-<i>π</i> stacking observed for [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>].</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Addition of PAr<sub>3</sub> (Ar = <i>m</i>-C<sub>6</sub>H<sub>4</sub>CH<sub>3</sub> or <i>p</i>-C<sub>6</sub>H<sub>4</sub>F) to [Fe(CO)<sub>3</sub>(η<sup>5</sup>-cyclohepta-2,4-dien-5-yl-1-one)][BF<sub>4</sub>] results in attack at the coordinated ring in a position <i>exo</i>- to the iron atom forming the corresponding [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(PAr<sub>3</sub>)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] compounds, which were structurally characterized</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"55 1","pages":"41 - 46"},"PeriodicalIF":0.4000,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-024-01036-z.pdf","citationCount":"0","resultStr":"{\"title\":\"The X-ray Structures of [Fe(CO)3(η4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4] (Ar = m-C6H4CH3 or p-C6H4F)\",\"authors\":\"Makenna R. Miller, Ryann A. Carlotz, Jeremiah E. Stevens, Daniel R. Griffith, Chip Nataro\",\"doi\":\"10.1007/s10870-024-01036-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The structures of [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [tetragonal, <i>a</i> = 35.6005(7), <i>b</i> <b>=</b> 35.6005(7), <i>c</i> = 10.5456(3), space group I4<sub>1</sub>/a] and [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>p</i>-fluorophenylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [triclinic, <i>a</i> = 9.8852(3), <i>b</i> <b>=</b> 10.0996(4), <i>c</i> = 16.0526(4), <i>α</i> = 99.813(3), <i>β</i> = 94.164(2), <i>g</i> = 102.911(3) space group P-1] have been determined. Both structures contain a disordered CH<sub>2</sub>Cl<sub>2</sub> molecule. The tetrafluoroborate ion in [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] is also disordered. There are no close contacts indicative of hydrogen bonding within either structure, but there is <i>π</i>-<i>π</i> stacking observed for [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>].</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Addition of PAr<sub>3</sub> (Ar = <i>m</i>-C<sub>6</sub>H<sub>4</sub>CH<sub>3</sub> or <i>p</i>-C<sub>6</sub>H<sub>4</sub>F) to [Fe(CO)<sub>3</sub>(η<sup>5</sup>-cyclohepta-2,4-dien-5-yl-1-one)][BF<sub>4</sub>] results in attack at the coordinated ring in a position <i>exo</i>- to the iron atom forming the corresponding [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(PAr<sub>3</sub>)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] compounds, which were structurally characterized</p></div></div></figure></div></div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"55 1\",\"pages\":\"41 - 46\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2024-11-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s10870-024-01036-z.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-024-01036-z\",\"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/s10870-024-01036-z","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: 0
摘要
确定了[Fe(CO)3(η - 4-6-外显-（三-m-托基膦）环庚-2,4-二烯-1-one][BF4][四方，a = 35.6005(7), b = 35.6005(7), c = 10.5456(3)，空间群I41/a]和[Fe(CO)3(η - 4-6-外显-（三-对氟苯基膦）环庚-2,4-二烯-1-one][BF4][三斜，a = 9.8852(3), b = 10.0996(4), c = 16.0526(4), α = 99.813(3), β = 94.164(2), g = 102.911(3)空间群P-1]的结构。这两种结构都包含一个无序的CH2Cl2分子。[Fe(CO)3(η - 4-6-外显-（三-m-甲基膦）环庚-2,4-二烯-1- 1][BF4]中的四氟硼酸盐离子也是无序的。在这两种结构中都没有紧密的接触，但在[Fe(CO)3(η - 4-6-外氧-（三-m-甲基膦）环庚-2,4-二烯-1- 1][BF4]中观察到π-π堆积。在[Fe(CO)3(η -5- cyclohepta-2,4-dien-5-yl-1-one)][BF4]中加入PAr3 (Ar = m-C6H4CH3或p-C6H4F)，在铁原子外位的配位环上发生攻击，形成相应的[Fe(CO)3(η - 4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4]化合物，并对其结构进行了表征
The X-ray Structures of [Fe(CO)3(η4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4] (Ar = m-C6H4CH3 or p-C6H4F)
The structures of [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4] [tetragonal, a = 35.6005(7), b= 35.6005(7), c = 10.5456(3), space group I41/a] and [Fe(CO)3(η4-6-exo-(tri-p-fluorophenylphosphine)cyclohepta-2,4-dien-1-one][BF4] [triclinic, a = 9.8852(3), b= 10.0996(4), c = 16.0526(4), α = 99.813(3), β = 94.164(2), g = 102.911(3) space group P-1] have been determined. Both structures contain a disordered CH2Cl2 molecule. The tetrafluoroborate ion in [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4] is also disordered. There are no close contacts indicative of hydrogen bonding within either structure, but there is π-π stacking observed for [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4].
Graphical Abstract
Addition of PAr3 (Ar = m-C6H4CH3 or p-C6H4F) to [Fe(CO)3(η5-cyclohepta-2,4-dien-5-yl-1-one)][BF4] results in attack at the coordinated ring in a position exo- to the iron atom forming the corresponding [Fe(CO)3(η4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4] compounds, which were structurally characterized
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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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