[(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study
The title phosphanegold(I) thiolate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) A ˚ ] and thiolate-S [2.3007 (8) A ˚ ] atoms to define a close to linear geometry [P—Au—S = 176.10 (3)⁰]. The thiolate ligand is orientated so that the methoxy-O at...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2020
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| Online Access: | http://eprints.sunway.edu.my/1330/ http://eprints.sunway.edu.my/1330/1/Tiekink%20ActaCryst%202020%20E76%201284.pdf |
| _version_ | 1848802030467940352 |
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| author | Yeo, Chien Ing * Tan, Sang Loon * Kwong, Huey Chong * Tiekink, Edward R. T. * |
| author_facet | Yeo, Chien Ing * Tan, Sang Loon * Kwong, Huey Chong * Tiekink, Edward R. T. * |
| author_sort | Yeo, Chien Ing * |
| building | SU Institutional Repository |
| collection | Online Access |
| description | The title phosphanegold(I) thiolate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) A ˚ ] and thiolate-S [2.3007 (8) A ˚ ] atoms to define a close to linear geometry [P—Au—S = 176.10 (3)⁰]. The thiolate ligand is orientated so that the methoxy-O atom is directed towards the Au atom, forming an Au...O close contact of 2.986 (2) A ˚ . In the crystal, a variety of intermolecular contacts are discerned with fluorobenzene-C—H...O(methoxy) and phenyl-C—H...F interactions leading to dimeric aggregates. These are assembled into a three-dimensional architecture by phenyl-C—H...S(thiolate) and phenyl-C—H...π(fluorobenzene, phenyl) interactions. Accordingly, the analysis of the calculated Hirshfeld surface shows 30.8% of all contacts are of the type C...H/H...C but this is less than the H...H contacts, at 44.9%. Other significant contributions to the surface come from H...F/F...H [8.1%], H...S/S...H [6.9%] and H...O/ O...H [3.2%] contacts. Two major stabilization energies have contributions from the phenyl-C—H...π(fluorobenzene) and fluorobenzene-C— H...C(imine) interactions (-37.2 kcal mol-1), and from the fluorobenzene C—H...F and phenyl-C—H...O interactions (-34.9 kcal mol-1), the latter leading to the dimeric aggregate. |
| first_indexed | 2025-11-14T21:16:52Z |
| format | Article |
| id | sunway-1330 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:16:52Z |
| publishDate | 2020 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-13302020-10-12T07:44:06Z http://eprints.sunway.edu.my/1330/ [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study Yeo, Chien Ing * Tan, Sang Loon * Kwong, Huey Chong * Tiekink, Edward R. T. * QD Chemistry The title phosphanegold(I) thiolate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) A ˚ ] and thiolate-S [2.3007 (8) A ˚ ] atoms to define a close to linear geometry [P—Au—S = 176.10 (3)⁰]. The thiolate ligand is orientated so that the methoxy-O atom is directed towards the Au atom, forming an Au...O close contact of 2.986 (2) A ˚ . In the crystal, a variety of intermolecular contacts are discerned with fluorobenzene-C—H...O(methoxy) and phenyl-C—H...F interactions leading to dimeric aggregates. These are assembled into a three-dimensional architecture by phenyl-C—H...S(thiolate) and phenyl-C—H...π(fluorobenzene, phenyl) interactions. Accordingly, the analysis of the calculated Hirshfeld surface shows 30.8% of all contacts are of the type C...H/H...C but this is less than the H...H contacts, at 44.9%. Other significant contributions to the surface come from H...F/F...H [8.1%], H...S/S...H [6.9%] and H...O/ O...H [3.2%] contacts. Two major stabilization energies have contributions from the phenyl-C—H...π(fluorobenzene) and fluorobenzene-C— H...C(imine) interactions (-37.2 kcal mol-1), and from the fluorobenzene C—H...F and phenyl-C—H...O interactions (-34.9 kcal mol-1), the latter leading to the dimeric aggregate. International Union of Crystallography 2020-07-10 Article PeerReviewed text en cc_by_nc_4 http://eprints.sunway.edu.my/1330/1/Tiekink%20ActaCryst%202020%20E76%201284.pdf Yeo, Chien Ing * and Tan, Sang Loon * and Kwong, Huey Chong * and Tiekink, Edward R. T. * (2020) [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study. Acta Crystallographica Section E Crystallographic Communications, 76 (8). pp. 1284-1290. ISSN 2056-9890 http://doi.org/10.1107/S2056989020009469 doi:10.1107/S2056989020009469 |
| spellingShingle | QD Chemistry Yeo, Chien Ing * Tan, Sang Loon * Kwong, Huey Chong * Tiekink, Edward R. T. * [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title | [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title_full | [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title_fullStr | [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title_full_unstemmed | [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title_short | [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study |
| title_sort | [(z)-n-(3-fluorophenyl)-o-methylthiocarbamato-κs](triphenylphosphane-κp)gold(i): crystal structure, hirshfeld surface analysis and computational study |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/1330/ http://eprints.sunway.edu.my/1330/ http://eprints.sunway.edu.my/1330/ http://eprints.sunway.edu.my/1330/1/Tiekink%20ActaCryst%202020%20E76%201284.pdf |