Valerii Y. Sirenko , Mircea-Odin Apostu , Irina A. Golenya , Dina D. Naumova , Sofiia V. Partsevska
{"title":"链链聚[双-(N, o-二甲基羟铵)[二μ-溴-二溴-锡酸盐(II)]]的晶体结构。","authors":"Valerii Y. Sirenko , Mircea-Odin Apostu , Irina A. Golenya , Dina D. Naumova , Sofiia V. Partsevska","doi":"10.1107/S2056989024012027","DOIUrl":null,"url":null,"abstract":"<div><div>The hybrid perovskite (C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[SnBr<sub>4</sub>] features polymeric inorganic layers formed by corner-sharing {SnBr<sub>6</sub>} octahedra, which alternate with the organic cations.</div></div><div><div>The title compound, {(C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[SnBr<sub>4</sub>]}<sub><em>n</em></sub>, is a layered hybrid perovskite crystallizing in the monoclinic space group <em>C</em>2/<em>c</em>. The asymmetric unit consists of one H<sub>3</sub>C—O—NH<sub>2</sub><sup>+</sup>—CH<sub>3</sub> cation (Me<sub>2</sub>HA<sup>+</sup>), one Sn<sup>II</sup> atom located on a twofold rotation axis, and two Br atoms. The Sn<sup>II</sup> atom has a distorted octahedral coordination environment formed by the bromido ligands. The {SnBr<sub>6</sub>} units corner-share their equatorial Br atoms, forming infinite mono-layers that extend parallel to the <em>ab</em> plane. These inorganic layers are sandwiched by the organic Me<sub>2</sub>HA<sup>+</sup> cations organized in double-layers; stacking of the layers is along the <em>c-</em>axis direction. Consecutive inorganic layers, separated by the organic cations, are shifted relative to each other along the <em>b</em>-axis direction. Specifically, the Sn<sup>II</sup> atom in one inorganic layer is offset by 3.148 Å along the <em>b</em> axis relative to the Sn<sup>II</sup> atom in an adjacent inorganic layer. The <em>N</em>,<em>O</em>-dimethylhydroxylammonium cation forms two hydrogen bonds with the axial bromide anions of the inorganic layers as acceptors, and leads to the cohesion of the crystal structure. According to Hirshfeld surface analysis, the highest contributions to the crystal packing are from H⋯H (46.2%), Br⋯H (38.5%), and H⋯O (14.8%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 42-46"},"PeriodicalIF":0.5000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701764/pdf/","citationCount":"0","resultStr":"{\"title\":\"Crystal structure of catena-poly[bis(N,O-dimethylhydroxylammonium) [di-μ-bromido-dibromidostannate(II)]]\",\"authors\":\"Valerii Y. Sirenko , Mircea-Odin Apostu , Irina A. Golenya , Dina D. Naumova , Sofiia V. Partsevska\",\"doi\":\"10.1107/S2056989024012027\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The hybrid perovskite (C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[SnBr<sub>4</sub>] features polymeric inorganic layers formed by corner-sharing {SnBr<sub>6</sub>} octahedra, which alternate with the organic cations.</div></div><div><div>The title compound, {(C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[SnBr<sub>4</sub>]}<sub><em>n</em></sub>, is a layered hybrid perovskite crystallizing in the monoclinic space group <em>C</em>2/<em>c</em>. The asymmetric unit consists of one H<sub>3</sub>C—O—NH<sub>2</sub><sup>+</sup>—CH<sub>3</sub> cation (Me<sub>2</sub>HA<sup>+</sup>), one Sn<sup>II</sup> atom located on a twofold rotation axis, and two Br atoms. The Sn<sup>II</sup> atom has a distorted octahedral coordination environment formed by the bromido ligands. The {SnBr<sub>6</sub>} units corner-share their equatorial Br atoms, forming infinite mono-layers that extend parallel to the <em>ab</em> plane. These inorganic layers are sandwiched by the organic Me<sub>2</sub>HA<sup>+</sup> cations organized in double-layers; stacking of the layers is along the <em>c-</em>axis direction. Consecutive inorganic layers, separated by the organic cations, are shifted relative to each other along the <em>b</em>-axis direction. Specifically, the Sn<sup>II</sup> atom in one inorganic layer is offset by 3.148 Å along the <em>b</em> axis relative to the Sn<sup>II</sup> atom in an adjacent inorganic layer. The <em>N</em>,<em>O</em>-dimethylhydroxylammonium cation forms two hydrogen bonds with the axial bromide anions of the inorganic layers as acceptors, and leads to the cohesion of the crystal structure. According to Hirshfeld surface analysis, the highest contributions to the crystal packing are from H⋯H (46.2%), Br⋯H (38.5%), and H⋯O (14.8%) contacts.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 1\",\"pages\":\"Pages 42-46\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2025-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701764/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989025000088\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989025000088","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
摘要
标题化合物{(C2H8NO)2[SnBr4]} n是一种在单斜空间群C2/c中结晶的层状杂化钙钛矿。不对称单元由一个H3C-O-NH2 +-CH3阳离子(Me2HA+)、一个位于双旋转轴上的SnII原子和两个Br原子组成。SnII原子具有由溴配体形成的畸变八面体配位环境。{SnBr6}单元角共享其赤道Br原子,形成平行于ab平面的无限单层。这些无机层被双层组织的有机Me2HA+阳离子夹在中间;层沿c轴方向堆叠。由有机阳离子分隔的连续无机层沿b轴方向相对移位。具体来说,一个无机层中的SnII原子相对于相邻无机层中的SnII原子沿b轴偏移3.148 Å。N, o -二甲基羟铵阳离子与无机层的轴向溴离子作为受体形成两个氢键,导致晶体结构的内聚。根据Hirshfeld表面分析,对晶体堆积贡献最大的是H⋯H (46.2%), Br⋯H(38.5%)和H⋯O(14.8%)接触。
Crystal structure of catena-poly[bis(N,O-dimethylhydroxylammonium) [di-μ-bromido-dibromidostannate(II)]]
The hybrid perovskite (C2H8NO)2[SnBr4] features polymeric inorganic layers formed by corner-sharing {SnBr6} octahedra, which alternate with the organic cations.
The title compound, {(C2H8NO)2[SnBr4]}n, is a layered hybrid perovskite crystallizing in the monoclinic space group C2/c. The asymmetric unit consists of one H3C—O—NH2+—CH3 cation (Me2HA+), one SnII atom located on a twofold rotation axis, and two Br atoms. The SnII atom has a distorted octahedral coordination environment formed by the bromido ligands. The {SnBr6} units corner-share their equatorial Br atoms, forming infinite mono-layers that extend parallel to the ab plane. These inorganic layers are sandwiched by the organic Me2HA+ cations organized in double-layers; stacking of the layers is along the c-axis direction. Consecutive inorganic layers, separated by the organic cations, are shifted relative to each other along the b-axis direction. Specifically, the SnII atom in one inorganic layer is offset by 3.148 Å along the b axis relative to the SnII atom in an adjacent inorganic layer. The N,O-dimethylhydroxylammonium cation forms two hydrogen bonds with the axial bromide anions of the inorganic layers as acceptors, and leads to the cohesion of the crystal structure. According to Hirshfeld surface analysis, the highest contributions to the crystal packing are from H⋯H (46.2%), Br⋯H (38.5%), and H⋯O (14.8%) contacts.
期刊介绍:
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.