Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate
As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [FeII(C18H15N6)2]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-ato]-6...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2022-11-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989022009744 |
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| author | Kateryna Znovjyak Igor O. Fritsky Tatiana Y. Sliva Vladimir M. Amirkhanov Sergey O. Malinkin Sergiu Shova Maksym Seredyuk |
| author_facet | Kateryna Znovjyak Igor O. Fritsky Tatiana Y. Sliva Vladimir M. Amirkhanov Sergey O. Malinkin Sergiu Shova Maksym Seredyuk |
| author_sort | Kateryna Znovjyak |
| collection | DOAJ |
| description | As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [FeII(C18H15N6)2]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the FeII ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere of the central ion. The average Fe—N bond distance is 1.955 Å, indicating a low-spin state of the FeII ion. Neighbouring cone-shaped molecules, nested into each other, are linked through double weak C—H(pz)...π(ph') interactions into mono-periodic columns, which are further linked through weak C—H...N′/C′ interactions into di-periodic layers. No interactions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6–31 G(d,p) theory level, performed to quantify the intermolecular interaction energies, reproduces the weak interlayer interactions in contrast to the strong interaction within the layers. Intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H...H 48.5%, H...C/C...H 28.9%, H...N/N...H 16.2% and C...C 2.4%. |
| first_indexed | 2024-04-12T08:37:36Z |
| format | Article |
| id | doaj.art-8ee6e9ba26724f17bdec7245b932c58f |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-12T08:37:36Z |
| publishDate | 2022-11-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-8ee6e9ba26724f17bdec7245b932c58f2022-12-22T03:39:59ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902022-11-0178111107111210.1107/S2056989022009744yz2021Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvateKateryna Znovjyak0Igor O. Fritsky1Tatiana Y. Sliva2Vladimir M. Amirkhanov3Sergey O. Malinkin4Sergiu Shova5Maksym Seredyuk6Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineDepartment of Inorganic Polymers, "Petru Poni", Institute of Macromolecular Chemistry, Romanian Academy of Science, Aleea Grigore Ghica Voda 41-A, Iasi 700487, RomaniaDepartment of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, UkraineAs a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [FeII(C18H15N6)2]·2MeOH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the FeII ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere of the central ion. The average Fe—N bond distance is 1.955 Å, indicating a low-spin state of the FeII ion. Neighbouring cone-shaped molecules, nested into each other, are linked through double weak C—H(pz)...π(ph') interactions into mono-periodic columns, which are further linked through weak C—H...N′/C′ interactions into di-periodic layers. No interactions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6–31 G(d,p) theory level, performed to quantify the intermolecular interaction energies, reproduces the weak interlayer interactions in contrast to the strong interaction within the layers. Intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H...H 48.5%, H...C/C...H 28.9%, H...N/N...H 16.2% and C...C 2.4%.http://scripts.iucr.org/cgi-bin/paper?S2056989022009744crystal structurespin-crossoverspin transitionenergy frameworks |
| spellingShingle | Kateryna Znovjyak Igor O. Fritsky Tatiana Y. Sliva Vladimir M. Amirkhanov Sergey O. Malinkin Sergiu Shova Maksym Seredyuk Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate Acta Crystallographica Section E: Crystallographic Communications crystal structure spin-crossover spin transition energy frameworks |
| title | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
| title_full | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
| title_fullStr | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
| title_full_unstemmed | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
| title_short | Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate |
| title_sort | crystal structure of bis 3 3 4 dimethylphenyl 5 6 1h pyrazol 1 yl pyridin 2 yl 4h 1 2 4 triazol 4 ido iron ii methanol disolvate |
| topic | crystal structure spin-crossover spin transition energy frameworks |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989022009744 |
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