Acta Crystallographica Section C Structural Chemistry最新文献

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The influence of the axial group on the crystal structures of boron subphthalocyanines. 轴向基团对硼亚酞菁晶体结构的影响。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI: 10.1107/S2053229624006934
Rachel Zigelstein, Alan J Lough, Timothy P Bender
{"title":"The influence of the axial group on the crystal structures of boron subphthalocyanines.","authors":"Rachel Zigelstein, Alan J Lough, Timothy P Bender","doi":"10.1107/S2053229624006934","DOIUrl":"10.1107/S2053229624006934","url":null,"abstract":"<p><p>The crystal structures of 16 boron subphthalocyanines (BsubPcs) with structurally diverse axial groups were analyzed and compared to elucidate the impact of the axial group on the intermolecular π-π interactions, axial-group interactions, axial bond length and BsubPc bowl depth. π-π interactions between the isoindole units of adjacent BsubPc molecules most often involve concave-concave packing, whereas axial-group interactions with adjacent BsubPc molecules tend to favour the convex side of the BsubPc bowl. Furthermore, axial groups that contain O and/or F atoms tend to have significant hydrogen-bonding interactions, while axial groups containing arene site(s) can participate in π-π interactions with the BsubPc bowl, both of which can strongly influence the crystal packing. Bulky axial groups did tend to disrupt the π-π interactions and/or axial-group interactions, preventing some of the close packing that is seen in BsubPcs with less bulky axial groups. The atomic radius of the heteroatom bonded to boron directly influences the axial bond length, whereas the axial group has minimal impact on the BsubPc bowl depth. Finally, the crystal growth method did not generally appear to have a significant impact on the solid-state arrangement, with the exception of water occasionally being incorporated into crystal structures when hygroscopic solvents were used. These insights can help with the design and fine-tuning of the solid-state structures of BsubPcs as they continue to be developed as functional materials in organic electronics.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"658-680"},"PeriodicalIF":0.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451016/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142124504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2D coordination polymers of cadmium(II) and zinc(II) derived from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structures, spectroscopic properties and influence of metal-ion size. 源自 N,N'-双(甘氨酰)吡咯烷二亚胺的二维镉(II)和锌(II)配位聚合物:微波辅助合成、结构、光谱特性及金属离子大小的影响。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI: 10.1107/S2053229624008003
Zheng Zhang, Lei Zhao, Hai Yan Yu, Hong Tao Zhang
{"title":"2D coordination polymers of cadmium(II) and zinc(II) derived from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structures, spectroscopic properties and influence of metal-ion size.","authors":"Zheng Zhang, Lei Zhao, Hai Yan Yu, Hong Tao Zhang","doi":"10.1107/S2053229624008003","DOIUrl":"10.1107/S2053229624008003","url":null,"abstract":"<p><p>Two new two-dimensional (2D) coordination polymers (CPs), namely, poly[diaqua[μ<sub>4</sub>-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-κ<sup>4</sup>O:O':O'':O''']cadmium(II)], [Cd(C<sub>14</sub>H<sub>6</sub>N<sub>2</sub>O<sub>8</sub>)(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub> (1), and poly[[tetraaqua[μ<sub>4</sub>-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-κ<sup>4</sup>O:O':O'':O'''][μ<sub>2</sub>-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-κ<sup>2</sup>O:O']dizinc(II)] dihydrate], {[Zn(C<sub>14</sub>H<sub>6</sub>N<sub>2</sub>O<sub>8</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O}<sub>n</sub> (2), have been synthesized by the microwave-irradiated reaction of Cd(CH<sub>3</sub>COO)<sub>2</sub>·2H<sub>2</sub>O and Zn(CH<sub>3</sub>COO)<sub>2</sub>·2H<sub>2</sub>O, respectively, with N,N'-bis(glycinyl)pyromellitic diimide {BGPD, namely, 2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetic acid, H<sub>2</sub>L}. In the crystal structure of 1, the Cd<sup>II</sup> ion is six-coordinated by four carboxylate O atoms from four symmetry-related L<sup>2-</sup> dianions and two coordinated water molecules, furnishing an octahedral coordination geometry. The bridging L<sup>2-</sup> dianion links four symmetry-related Cd<sup>II</sup> cations into a 2D layer-like structure with a 3,4-connected bex topology. In the crystal structure of 2, the Zn<sup>II</sup> ion is five-coordinated by three carboxylate O atoms from three different L<sup>2-</sup> dianions and two coordination water molecules, furnishing a trigonal bipyramidal coordination geometry. Two crystallographically independent ligands serve as μ<sub>4</sub>- and μ<sub>2</sub>-bridges, respectively, to connect the Zn<sup>II</sup> ions, thereby forming a 2D layer with a 3,3-connected hcb topology. Crystal structure analysis reveals the presence of n→π* interactions between two carbonyl groups of the pyromellitic diimide moieties in 1 and 2. CP 1 exhibits an enhanced fluorescence emission compared with free H<sub>2</sub>L. The framework of 2 decomposes from 720 K, indicating its high thermal stability. A comparative analysis of a series of structures based on the BGPD ligand indicates that the metal-ion size has a great influence on the connection modes of the metal ions due to different steric effects, which, in turn, affects the structures of the SBUs (secondary building units) and frameworks.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"633-647"},"PeriodicalIF":0.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142124495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties. 一种由 N,N'-双(甘氨酰)吡咯烷二亚胺构建的新型三维钡(II)配位聚合物:微波辅助合成、结构、Hirshfeld 表面分析和特性。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI: 10.1107/S2053229624008544
Xin Yu Ding, Hai Yan Yu, Hong Tao Zhang, Xiao Long Wang
{"title":"A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties.","authors":"Xin Yu Ding, Hai Yan Yu, Hong Tao Zhang, Xiao Long Wang","doi":"10.1107/S2053229624008544","DOIUrl":"10.1107/S2053229624008544","url":null,"abstract":"<p><p>A new three-dimensional (3D) coordination polymer, namely, poly[diaqua[μ<sub>5</sub>-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato]barium(II)], [Ba(C<sub>14</sub>H<sub>6</sub>N<sub>2</sub>O<sub>8</sub>)(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub>, (I), has been synthesized by the microwave-irradiated reaction of Ba(NO<sub>3</sub>)<sub>2</sub> with N,N'-bis(glycinyl)pyromellitic diimide {BGPD, namely, 2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetatic acid, H<sub>2</sub>L}. The title compound was structurally characterized by single-crystal X-ray diffraction analysis and powder X-ray diffraction analysis, as well as IR spectroscopy. In the crystal structure of (I), the Ba<sup>II</sup> ion is nine-coordinated by six carboxylate O atoms from five symmetry-related L<sup>2-</sup> dianions and one imide O atom, as well as two water O atoms. The coordination geometry of the central Ba<sup>II</sup> ion can be described as a spherical capped square antiprism. One carboxylate group of the ligand serves as a μ<sub>3</sub>-bridge linking the Ba<sup>II</sup> cations into a one-dimensional polynuclear secondary building unit (SBU). Another carboxylate group of the ligand acts as a μ<sub>2</sub>-bridge connecting the 1D SBUs, thereby forming a two-dimensional (2D) SBU. The resulting 2D SBUs are extended into a 3D framework via the pyromellitic diimide moiety of the ligand as a spacer. The 3D Ba framework can be simplified as a 5-connected hexagonal boron nitride net (bnn) topology. The intermolecular interactions in the 3D framework were further investigated by Hirshfeld surface analysis and the results show that the prominent interactions are H...O (45.1%), Ba...O (11.1%) and C...H (11.1%), as well as H...H (11.1%) contacts. The thermal stability, photoluminescence properties and UV-Vis absorption spectra of (I) were also investigated. The coordination polymer exhibits a fluorescence emission with a quantum yield of 0.071 and high thermal stability.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"648-657"},"PeriodicalIF":0.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142124497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
On the importance of crystal structures for organic thin film transistors. 晶体结构对有机薄膜晶体管的重要性。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI: 10.1107/S2053229624008283
Guillaume Schweicher, Susobhan Das, Roland Resel, Yves Geerts
{"title":"On the importance of crystal structures for organic thin film transistors.","authors":"Guillaume Schweicher, Susobhan Das, Roland Resel, Yves Geerts","doi":"10.1107/S2053229624008283","DOIUrl":"10.1107/S2053229624008283","url":null,"abstract":"<p><p>Historically, knowledge of the molecular packing within the crystal structures of organic semiconductors has been instrumental in understanding their solid-state electronic properties. Nowadays, crystal structures are thus becoming increasingly important for enabling engineering properties, understanding polymorphism in bulk and in thin films, exploring dynamics and elucidating phase-transition mechanisms. This review article introduces the most salient and recent results of the field.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"601-611"},"PeriodicalIF":0.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451017/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142124501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands. 带有赤道 3,4- 二乙氧基苯甲酸配体的桨轮铜(II)复合物的合成、晶体结构、磁性行为和热稳定性。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI: 10.1107/S2053229624008465
Mariano Marziali Bermúdez, Federico G Muller, Ricardo Baggio, Fabio D Cukiernik
{"title":"Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands.","authors":"Mariano Marziali Bermúdez, Federico G Muller, Ricardo Baggio, Fabio D Cukiernik","doi":"10.1107/S2053229624008465","DOIUrl":"10.1107/S2053229624008465","url":null,"abstract":"<p><p>The binuclear paddle-wheel copper(II) complex tetrakis(μ-3,4-diethoxybenzoato-κ<sup>2</sup>O:O')bis[(ethanol-κO)copper(II)], [Cu<sub>2</sub>(C<sub>11</sub>H<sub>13</sub>O<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>H<sub>6</sub>O)<sub>2</sub>], has been synthesized and characterized. In each molecule, two Cu<sup>II</sup> centres are bridged in a syn-syn fashion by four equatorial 3,4-diethoxybenzoate ligands, the two axial positions being occupied by ethanol molecules. The thermal stability has been studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) techniques. The magnetic behaviour, studied by SQUID magnetometry, shows a Cu<sup>II</sup>-Cu<sup>II</sup> antiferromagnetic exchange interaction with 2J = -288 cm<sup>-1</sup>, a value that fits with a magnetic structure correlation established for compounds of this kind.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"627-632"},"PeriodicalIF":0.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142124503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Occupational modulation in the (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate. (2S,3S)-2-氨基-3-羟基-3-甲基-4-苯氧基丁酸二水合物的 (3+1)-dimensional incommensurate 结构中的职业调制。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-09-01 Epub Date: 2024-08-08 DOI: 10.1107/S2053229624007009
Kyana M Sanders, Samantha K Bruffy, Andrew R Buller, Václav Petříček, Ilia A Guzei
{"title":"Occupational modulation in the (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate.","authors":"Kyana M Sanders, Samantha K Bruffy, Andrew R Buller, Václav Petříček, Ilia A Guzei","doi":"10.1107/S2053229624007009","DOIUrl":"10.1107/S2053229624007009","url":null,"abstract":"<p><p>The incommensurately modulated structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate (C<sub>11</sub>H<sub>15</sub>NO<sub>4</sub>·2H<sub>2</sub>O or I·2H<sub>2</sub>O) is described in the (3+1)-dimensional superspace group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>(0β0)000 (β = 0.357). The loss of the three-dimensional periodicity is ascribed to the occupational modulation of one positionally disordered solvent water molecule, where the two positions are related by a small translation [ca 0.666 (9) Å] and ∼168 (5)° rotation about one of its O-H bonds, with an average 0.624 (3):0.376 (3) occupancy ratio. The occupational modulation of this molecule arises due to the competition between the different hydrogen-bonding motifs associated with each position. The structure can be very well refined in the average approximation (all satellite reflections disregarded) in the space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, with the water molecule refined as disordered over two positions in a 0.625 (16):0.375 (16) ratio. The refinement in the commensurate threefold supercell approximation in the space group P112<sub>1</sub> is also of high quality, with the six corresponding water molecules exhibiting three different occupancy ratios averaging 0.635:0.365.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"523-533"},"PeriodicalIF":0.7,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11371000/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141900529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks. Cu(2,2'- 二咪唑)]和丙二酸酯结构单元之间的自互补性所引导的多价氢键结构。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-09-01 Epub Date: 2024-08-19 DOI: 10.1107/S2053229624007897
Reinaldo Atencio, Marciel M Linares, Teresa González, Alexander Briceño
{"title":"Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.","authors":"Reinaldo Atencio, Marciel M Linares, Teresa González, Alexander Briceño","doi":"10.1107/S2053229624007897","DOIUrl":"10.1107/S2053229624007897","url":null,"abstract":"<p><p>The synthesis and structural characterization of four novel supramolecular hydrogen-bonded arrangements based on self-assembly from molecular `[Cu(2,2'-biimidazole)]' modules and malonate anions are presented, namely, tetrakis(2,2'-biimidazole)di-μ-chlorido-dimalonatotricopper(II) pentahydrate, [Cu<sub>3</sub>(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>Cl<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>4</sub>)<sub>4</sub>]·5H<sub>2</sub>O or [Cu(H<sub>2</sub>biim)<sub>2</sub>(μ-Cl)Cu<sub>0.5</sub>(mal)]<sub>2</sub>·5H<sub>2</sub>O, aqua(2,2'-biimidazole)malonatocopper(II) dihydrate, [Cu(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)(C<sub>6</sub>H<sub>6</sub>N<sub>4</sub>)(H<sub>2</sub>O)]·2H<sub>2</sub>O or [Cu(H<sub>2</sub>biim)(mal)(H<sub>2</sub>O)]·2H<sub>2</sub>O, bis[aquabis(2,2'-biimidazole)copper(II)] dimalonatodiperchloratocopper(II) 2.2-hydrate, [Cu(C<sub>6</sub>H<sub>6</sub>N<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)]<sub>2</sub>[Cu(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)(ClO<sub>4</sub>)<sub>2</sub>]·2.2H<sub>2</sub>O or [Cu(H<sub>2</sub>biim)<sub>2</sub>(H<sub>2</sub>O)]<sub>2</sub>[Cu(mal)<sub>2</sub>(ClO<sub>4</sub>)<sub>2</sub>]·2.2H<sub>2</sub>O, and bis(2,2'-biimidazole)copper(II) bis[bis(2,2'-biimidazole)(2-carboxyacetato)malonatocopper(II)] tridecahydrate, [Cu(C<sub>6</sub>H<sub>6</sub>N<sub>4</sub>)<sub>2</sub>][Cu(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>3</sub>O<sub>4</sub>)(C<sub>6</sub>H<sub>6</sub>N<sub>4</sub>)<sub>2</sub>]·13H<sub>2</sub>O or [Cu(H<sub>2</sub>biim)<sub>2</sub>][Cu(H<sub>2</sub>biim)<sub>2</sub>(Hmal)(mal)]<sub>2</sub>·13H<sub>2</sub>O. These assemblies are characterized by self-complementary donor-acceptor molecular interactions, demonstrating a recurrent and distinctive pattern of hydrogen-bonding preferences among the carboxylate, carboxylic acid and N-H groups of the coordinated 2,2'-biimidazole and malonate ligands. Additionally, coordination of the carboxylate group with the metallic centre helps sustain remarkable supramolecular assemblies, such as layers, helices, double helix columns or 3D channeled architectures, including mixed-metal complexes, into a single structure.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"487-496"},"PeriodicalIF":0.7,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142003329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds. 进一步评估原子 Hirshfeld 表面的形状:M...H接触和同原子键。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-09-01 Epub Date: 2024-08-08 DOI: 10.1107/S2053229624007125
Camila B Pinto, Leonardo H R Dos Santos, Bernardo L Rodrigues
{"title":"Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.","authors":"Camila B Pinto, Leonardo H R Dos Santos, Bernardo L Rodrigues","doi":"10.1107/S2053229624007125","DOIUrl":"10.1107/S2053229624007125","url":null,"abstract":"<p><p>It is well known that Hirshfeld surfaces provide an easy and straightforward way of analysing intermolecular interactions in the crystal environment. The use of atomic Hirshfeld surfaces has also demonstrated that such surfaces carry information related to chemical bonds which allow a deeper evaluation of the structures. Here we briefly summarize the approach of atomic Hirshfeld surfaces while further evaluating the kind of information that can be retrieved from them. We show that the analysis of the metal-centre Hirshfeld surfaces from structures refined via Hirshfeld Atom Refinement (HAR) allow accurate evaluation of contacts of type M...H, and that such contacts can be related to the overall shape of the surfaces. The compounds analysed were tetraaquabis(3-carboxypropionato)metal(II), [M(C<sub>4</sub>H<sub>3</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], for metal(II)/M = manganese/Mn, cobalt/Co, nickel/Ni and zinc/Zn. We also evaluate the sensitivity of the surfaces by an investigation of seemingly flat surfaces through analysis of the curvature functions in the direction of C-C bonds. The obtained values not only demonstrate variations in curvature but also show a correlation with the hybridization of the C atoms involved in the bond.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"478-486"},"PeriodicalIF":0.7,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141900528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Concerning the structures of Lewis base adducts of titanium(IV) hexafluoroisopropoxide. 关于六氟异丙氧基钛(IV)的路易斯碱加合物结构。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-09-01 Epub Date: 2024-08-13 DOI: 10.1107/S2053229624006843
William G Van Der Sluys
{"title":"Concerning the structures of Lewis base adducts of titanium(IV) hexafluoroisopropoxide.","authors":"William G Van Der Sluys","doi":"10.1107/S2053229624006843","DOIUrl":"10.1107/S2053229624006843","url":null,"abstract":"<p><p>The reaction of titanium(IV) chloride with sodium hexafluoroisopropoxide, carried out in hexafluoroisopropanol, produces titanium(IV) hexafluoroisopropoxide, which is a liquid at room temperature. Recrystallization from coordinating solvents, such as acetonitrile or tetrahydrofuran, results in the formation of bis-solvate complexes. These compounds are of interest as possible Ziegler-Natta polymerization catalysts. The acetonitrile complex had been structurally characterized previously and adopts a distorted octahedral structure in which the nitrile ligands adopt a cis configuration, with nitrogen lone pairs coordinated to the metal. The low-melting tetrahydrofuran complex has not provided crystals suitable for single-crystal X-ray analysis. However, the structure of chloridotris(hexafluoroisopropoxido-κO)bis(tetrahydrofuran-κO)titanium(IV), [Ti(C<sub>3</sub>HF<sub>6</sub>O)<sub>3</sub>Cl(C<sub>4</sub>H<sub>8</sub>O)<sub>2</sub>], has been obtained and adopts a distorted octahedral coordination geometry, with a facial arrangement of the alkoxide ligands and adjacent tetrahydrofuran ligands, coordinated by way of metal-oxygen polar coordinate interactions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"562-566"},"PeriodicalIF":0.7,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11370998/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors. 4-(二甲基氨基)吡啶与二价卤素键供体形成的一系列 2:1 卤素键共晶体中次级相互作用的作用。
IF 0.7 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-09-01 Epub Date: 2024-08-13 DOI: 10.1107/S205322962400771X
Eric Bosch, Nathan P Bowling
{"title":"Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.","authors":"Eric Bosch, Nathan P Bowling","doi":"10.1107/S205322962400771X","DOIUrl":"10.1107/S205322962400771X","url":null,"abstract":"<p><p>The structures of a series of 2:1 cocrystals formed between 4-(dimethylamino)pyridine and each of 1,2,4,5-tetrachloro-3,6-diiodobenzene, 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>Cl<sub>4</sub>I<sub>2</sub>, 1,2,4,5-tetrabromo-3,6-diiodobenzene, 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>Br<sub>4</sub>I<sub>2</sub>, 1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene, 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>BrF<sub>4</sub>I, and 1,2-dibromo-4,5-difluoro-3,6-diiodobenzene, 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>Br<sub>2</sub>F<sub>2</sub>I<sub>2</sub>, are reported. In all five structures, the core halogen-bonded 2:1 trimolecular units have geometrically similar parameters, with the central halogen-bond donor flanked by two pyridine halogen-bond acceptors twisted with respect to the central halogen-bond donor at angles ranging from 76 to 86°. The I...N halogen-bond separations are all short, ranging from 73.3 to 76.7% of the sum of the van der Waals radii, while the C-I...N bond angles are essentially linear. The Br...N halogen-bond separation in the cocrystal formed with 1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene is 80.4% of the sum of the van der Waals radii. Subtle differences in the crystal packings are attributed to the role of secondary C-H...π and weak π-type interactions with chloro and bromo substituents. The cocrystals 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>Cl<sub>4</sub>I<sub>2</sub> and 2C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>·C<sub>6</sub>Br<sub>4</sub>I<sub>2</sub> are isomorphous.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"553-561"},"PeriodicalIF":0.7,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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