Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue
The title homoleptic Schiff base complexes, [M(C14H9Cl2N2O)2], for M = CoII, (I), and CuII, (II), present distinct coordination geometries despite the Schiff base dianion coordinating via the phenolato-O and imine-N atoms in each case. For (I), the coordination geometry is based on a trigonal bipyra...
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International Union of Crystallography
2020-01-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989019016529 |
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| author | Rohit B. Manawar Mayank J. Mamtora Manish K. Shah Mukesh M. Jotani Edward R. T. Tiekink |
| author_facet | Rohit B. Manawar Mayank J. Mamtora Manish K. Shah Mukesh M. Jotani Edward R. T. Tiekink |
| author_sort | Rohit B. Manawar |
| collection | DOAJ |
| description | The title homoleptic Schiff base complexes, [M(C14H9Cl2N2O)2], for M = CoII, (I), and CuII, (II), present distinct coordination geometries despite the Schiff base dianion coordinating via the phenolato-O and imine-N atoms in each case. For (I), the coordination geometry is based on a trigonal bipyramid whereas for (II), a square-planar geometry is found (Cu site symmetry \overline{1}). In the crystal of (I), discernible supramolecular layers in the ac plane are sustained by chlorobenzene-C—H...O(coordinated), chlorobenzene-C—H...π(fused-benzene ring) as well as π(fused-benzene, chlorobenzene)–π(chlorobenzene) interactions [inter-centroid separations = 3.6460 (17) and 3.6580 (16) Å, respectively]. The layers inter-digitate along the b-axis direction and are linked by dichlorobenzene-C—H...π(fused-benzene ring) and π–π interactions between fused-benzene rings and between chlorobenzene rings [inter-centroid separations = 3.6916 (16) and 3.7968 (19) Å, respectively] . Flat, supramolecular layers are also found in the crystal of (II), being stabilized by π–π interactions formed between fused-benzene rings and between chlorobenzene rings [inter-centroid separations = 3.8889 (15) and 3.8889 (15) Å, respectively]; these stack parallel to [10\overline{1}] without directional interactions between them. The analysis of the respective calculated Hirshfeld surfaces indicate diminished roles for H...H contacts [26.2% (I) and 30.5% (II)] owing to significant contributions by Cl...H/H...Cl contacts [25.8% (I) and 24.9% (II)]. Minor contributions by Cl...Cl [2.2%] and Cu...Cl [1.9%] contacts are indicated in the crystals of (I) and (II), respectively. The interaction energies largely arise from dispersion terms; the aforementioned Cu...Cl contact in (II) gives rise to the most stabilizing interaction in the crystal of (II). |
| first_indexed | 2024-12-20T15:39:22Z |
| format | Article |
| id | doaj.art-670f64a3be5c46f5b9e50cd9ce9678b6 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T15:39:22Z |
| publishDate | 2020-01-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-670f64a3be5c46f5b9e50cd9ce9678b62022-12-21T19:35:15ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902020-01-01761536110.1107/S2056989019016529hb7872Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogueRohit B. Manawar0Mayank J. Mamtora1Manish K. Shah2Mukesh M. Jotani3Edward R. T. Tiekink4Chemical Research Laboratory, Department of Chemistry, Saurashtra University, Rajkot, Gujarat 360005, IndiaChemical Research Laboratory, Department of Chemistry, Saurashtra University, Rajkot, Gujarat 360005, IndiaChemical Research Laboratory, Department of Chemistry, Saurashtra University, Rajkot, Gujarat 360005, IndiaDepartment of Physics, Bhavan's Sheth R. A. College of Science, Ahmedabad, Gujarat 380001, IndiaResearch Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, MalaysiaThe title homoleptic Schiff base complexes, [M(C14H9Cl2N2O)2], for M = CoII, (I), and CuII, (II), present distinct coordination geometries despite the Schiff base dianion coordinating via the phenolato-O and imine-N atoms in each case. For (I), the coordination geometry is based on a trigonal bipyramid whereas for (II), a square-planar geometry is found (Cu site symmetry \overline{1}). In the crystal of (I), discernible supramolecular layers in the ac plane are sustained by chlorobenzene-C—H...O(coordinated), chlorobenzene-C—H...π(fused-benzene ring) as well as π(fused-benzene, chlorobenzene)–π(chlorobenzene) interactions [inter-centroid separations = 3.6460 (17) and 3.6580 (16) Å, respectively]. The layers inter-digitate along the b-axis direction and are linked by dichlorobenzene-C—H...π(fused-benzene ring) and π–π interactions between fused-benzene rings and between chlorobenzene rings [inter-centroid separations = 3.6916 (16) and 3.7968 (19) Å, respectively] . Flat, supramolecular layers are also found in the crystal of (II), being stabilized by π–π interactions formed between fused-benzene rings and between chlorobenzene rings [inter-centroid separations = 3.8889 (15) and 3.8889 (15) Å, respectively]; these stack parallel to [10\overline{1}] without directional interactions between them. The analysis of the respective calculated Hirshfeld surfaces indicate diminished roles for H...H contacts [26.2% (I) and 30.5% (II)] owing to significant contributions by Cl...H/H...Cl contacts [25.8% (I) and 24.9% (II)]. Minor contributions by Cl...Cl [2.2%] and Cu...Cl [1.9%] contacts are indicated in the crystals of (I) and (II), respectively. The interaction energies largely arise from dispersion terms; the aforementioned Cu...Cl contact in (II) gives rise to the most stabilizing interaction in the crystal of (II).http://scripts.iucr.org/cgi-bin/paper?S2056989019016529crystal structureschiff base complexcobaltcopperhirshfeld surface analysiscomputational chemistry |
| spellingShingle | Rohit B. Manawar Mayank J. Mamtora Manish K. Shah Mukesh M. Jotani Edward R. T. Tiekink Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue Acta Crystallographica Section E: Crystallographic Communications crystal structure schiff base complex cobalt copper hirshfeld surface analysis computational chemistry |
| title | Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue |
| title_full | Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue |
| title_fullStr | Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue |
| title_full_unstemmed | Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue |
| title_short | Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue |
| title_sort | crystal structure hirshfeld surface analysis and computational study of bis 2 2 6 dichlorobenzylidene hydrazinylidene methyl phenolato cobalt ii and of the copper ii analogue |
| topic | crystal structure schiff base complex cobalt copper hirshfeld surface analysis computational chemistry |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989019016529 |
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