Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand
Two complexes containing a soft sulfur-substituted tris(pyrazolyl)hydroborate ligand, namely [TlI(TmtBu)]2∙2H2O and [InIII(TmtBu)2](InCl4), where TmtBu is the tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate anion, have been characterized. The {TlS}2 core of the former has the shape of...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI
2023
|
| Subjects: | |
| Online Access: | http://eprints.sunway.edu.my/2190/ http://eprints.sunway.edu.my/2190/1/crystals%202023%2013%20745.pdf |
| _version_ | 1848802220609372160 |
|---|---|
| author | Fujisawa, Kiyoshi Kuboniwa, Ayaka Tan, Sang Loon * Tiekink, Edward R. T. * |
| author_facet | Fujisawa, Kiyoshi Kuboniwa, Ayaka Tan, Sang Loon * Tiekink, Edward R. T. * |
| author_sort | Fujisawa, Kiyoshi |
| building | SU Institutional Repository |
| collection | Online Access |
| description | Two complexes containing a soft sulfur-substituted tris(pyrazolyl)hydroborate ligand, namely [TlI(TmtBu)]2∙2H2O and [InIII(TmtBu)2](InCl4), where TmtBu is the tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate anion, have been characterized. The {TlS}2 core of the former has the shape of a diamond. Each S atom of the TmtBu anion coordinates differently: one S is connected to one Tl atom, one bridges both Tl atoms, while the third S atom connects solely to the second Tl atom. The S4 donor set defines a seesaw geometry. The independent H2O molecule forms O–H···S and localized O–H···π(pyrazolyl) contacts. Flattened octahedral geometries defined by S6 donor sets are noted for the two independent cations in [InIII(TmtBu)2](InCl4). In the crystal of [TlI(TmtBu)]2∙2H2O, pyrazolyl-C–H···O(water) interactions connect the dimeric units into a linear supramolecular chain, chains pack without directional interactions between them. In the crystal of [InIII(TmtBu)2](InCl4), alternating rows of independent cations are interspersed by anions. The primary points of contact within a three-dimensional architecture are of the type In–Cl···π(pyrazolyl) and C–H···Cl. The assessment of the molecular packing was complemented by considering the calculated Hirshfeld surfaces and two-dimensional fingerprint plots (overall and delineated into individual contacts). |
| first_indexed | 2025-11-14T21:19:53Z |
| format | Article |
| id | sunway-2190 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:19:53Z |
| publishDate | 2023 |
| publisher | MDPI |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-21902023-05-09T10:24:31Z http://eprints.sunway.edu.my/2190/ Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand Fujisawa, Kiyoshi Kuboniwa, Ayaka Tan, Sang Loon * Tiekink, Edward R. T. * QD Chemistry Two complexes containing a soft sulfur-substituted tris(pyrazolyl)hydroborate ligand, namely [TlI(TmtBu)]2∙2H2O and [InIII(TmtBu)2](InCl4), where TmtBu is the tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate anion, have been characterized. The {TlS}2 core of the former has the shape of a diamond. Each S atom of the TmtBu anion coordinates differently: one S is connected to one Tl atom, one bridges both Tl atoms, while the third S atom connects solely to the second Tl atom. The S4 donor set defines a seesaw geometry. The independent H2O molecule forms O–H···S and localized O–H···π(pyrazolyl) contacts. Flattened octahedral geometries defined by S6 donor sets are noted for the two independent cations in [InIII(TmtBu)2](InCl4). In the crystal of [TlI(TmtBu)]2∙2H2O, pyrazolyl-C–H···O(water) interactions connect the dimeric units into a linear supramolecular chain, chains pack without directional interactions between them. In the crystal of [InIII(TmtBu)2](InCl4), alternating rows of independent cations are interspersed by anions. The primary points of contact within a three-dimensional architecture are of the type In–Cl···π(pyrazolyl) and C–H···Cl. The assessment of the molecular packing was complemented by considering the calculated Hirshfeld surfaces and two-dimensional fingerprint plots (overall and delineated into individual contacts). MDPI 2023 Article PeerReviewed text en cc_by_4 http://eprints.sunway.edu.my/2190/1/crystals%202023%2013%20745.pdf Fujisawa, Kiyoshi and Kuboniwa, Ayaka and Tan, Sang Loon * and Tiekink, Edward R. T. * (2023) Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand. Crystals, 13 (5). p. 745. ISSN 2073-4352 https://www.mdpi.com/2073-4352/13/5/745 10.3390/cryst13050745 |
| spellingShingle | QD Chemistry Fujisawa, Kiyoshi Kuboniwa, Ayaka Tan, Sang Loon * Tiekink, Edward R. T. * Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title | Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title_full | Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title_fullStr | Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title_full_unstemmed | Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title_short | Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand |
| title_sort | structural and hirshfeld surface analysis of thallium(i) and indium(iii) complexes of a soft scorpionate ligand |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/2190/ http://eprints.sunway.edu.my/2190/ http://eprints.sunway.edu.my/2190/ http://eprints.sunway.edu.my/2190/1/crystals%202023%2013%20745.pdf |