Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate
The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C12H8N2)2](ClO4), is comprised of a mononuclear complex cation [Cu(phen)2Cl]+ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO4−, both with point group symmetry 2. The CuII atom has a slightly dist...
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International Union of Crystallography
2025-02-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | https://journals.iucr.org/paper?S2056989025000209 |
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| author | Maksym O. Plutenko Oleksandr S. Vynohradov Matti Haukka Irina A. Golenya Snizhana V. Gaidai |
| author_facet | Maksym O. Plutenko Oleksandr S. Vynohradov Matti Haukka Irina A. Golenya Snizhana V. Gaidai |
| author_sort | Maksym O. Plutenko |
| collection | DOAJ |
| description | The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C12H8N2)2](ClO4), is comprised of a mononuclear complex cation [Cu(phen)2Cl]+ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO4−, both with point group symmetry 2. The CuII atom has a slightly distorted trigonal–bipyramidal coordination environment, defined by a N4Cl coordination set with the Cl atom and two N atoms at the equatorial sites. In the crystal, each phen ring is parallel to neighboring phen rings. The resulting significant π–π stacking interactions lead to zigzag chains extending parallel to [001]. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H...H (32.1%), H...C/C...H (18.2%), H...O/O...H (14.6%), H...Cl/Cl...H (12.7%) and C...C (10.6%) interactions. |
| format | Article |
| id | doaj-art-4adb122737dd49cdbd3fe6580e23bfb9 |
| institution | Kabale University |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-4adb122737dd49cdbd3fe6580e23bfb92025-02-06T07:27:16ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-02-0181214014310.1107/S2056989025000209wm5744Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorateMaksym O. Plutenko0Oleksandr S. Vynohradov1Matti Haukka2Irina A. Golenya3Snizhana V. Gaidai4Department of Chemistry, National Taras Shevchenko University, Volodymyrska, Street 64, 01601 Kyiv, UkraineDepartment of Chemistry, National Taras Shevchenko University, Volodymyrska, Street 64, 01601 Kyiv, UkraineDepartment of Chemistry, University of Jyväskylä, PO Box 35, Jyväskylä, FI-40014, FinlandDepartment of Chemistry, National Taras Shevchenko University, Volodymyrska, Street 64, 01601 Kyiv, UkraineDepartment of Chemistry, National Taras Shevchenko University, Volodymyrska, Street 64, 01601 Kyiv, UkraineThe title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C12H8N2)2](ClO4), is comprised of a mononuclear complex cation [Cu(phen)2Cl]+ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO4−, both with point group symmetry 2. The CuII atom has a slightly distorted trigonal–bipyramidal coordination environment, defined by a N4Cl coordination set with the Cl atom and two N atoms at the equatorial sites. In the crystal, each phen ring is parallel to neighboring phen rings. The resulting significant π–π stacking interactions lead to zigzag chains extending parallel to [001]. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H...H (32.1%), H...C/C...H (18.2%), H...O/O...H (14.6%), H...Cl/Cl...H (12.7%) and C...C (10.6%) interactions.https://journals.iucr.org/paper?S2056989025000209coppercopper(ii) complexcrystal structure1,10-phenanthrolinehirshfeld surface analysis |
| spellingShingle | Maksym O. Plutenko Oleksandr S. Vynohradov Matti Haukka Irina A. Golenya Snizhana V. Gaidai Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate Acta Crystallographica Section E: Crystallographic Communications copper copper(ii) complex crystal structure 1,10-phenanthroline hirshfeld surface analysis |
| title | Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate |
| title_full | Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate |
| title_short | Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate |
| title_sort | crystal structure and hirshfeld surface analysis of a new polymorph of chloridobis 1 10 phenanthroline κ2n n copper ii perchlorate |
| topic | copper copper(ii) complex crystal structure 1,10-phenanthroline hirshfeld surface analysis |
| url | https://journals.iucr.org/paper?S2056989025000209 |
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