Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide
The reaction of one equivalent of zinc(II) halide salts with two equivalents of isoquinoline N-oxide (iQNO; C9H7NO) in methanol yields compounds of the general formula [ZnX2(iQNO)2], with X = Cl− (I), Br− (II) and I− (III). However, starting with zinc(II) perchlorate or nitrate leads to the formatio...
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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?S2056989025000180 |
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| author | Erin N. Groneck Nathan Peek Will E. Lynch Clifford W. Padgett |
| author_facet | Erin N. Groneck Nathan Peek Will E. Lynch Clifford W. Padgett |
| author_sort | Erin N. Groneck |
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| description | The reaction of one equivalent of zinc(II) halide salts with two equivalents of isoquinoline N-oxide (iQNO; C9H7NO) in methanol yields compounds of the general formula [ZnX2(iQNO)2], with X = Cl− (I), Br− (II) and I− (III). However, starting with zinc(II) perchlorate or nitrate leads to the formation of complex ions with the compositions [Zn(iQNO)6](X)2 for X = ClO4− (IV), and [Zn(iQNO)(H2O)5](iQNO)2X2 for X = NO3− (V). Complexes (I), (II) and (III), namely dichloridobis(isoquinoline N-oxide-κO)zinc(II) [ZnCl2(C9H7NO)2], dibromidobis(isoquinoline N-oxide-κO)zinc(II) [ZnBr2(C9H7NO)2], and diiodidobis(isoquinoline N-oxide-κO)zinc(II) [ZnI2(C9H7NO)2], each exhibit a distorted tetrahedral coordination geometry around the zinc(II) ion coordinated by two iQNO ligands bound through the oxygen atom and two halide ions. The zinc ion lies on a crystallographic twofold axis in the bromo complex. The X—Zn—X bond angles are approximately 15–17° larger than the O—Zn—O bond angles resulting in the observed tetrahedral distortion. In complex (IV), hexakis(isoquinoline N-oxide-κO)zinc(II) bis(perchlorate), [Zn(C9H7NO)6](ClO4)2, the zinc(II) ion occupies a special position with 3 site symmetry and is octahedrally coordinated by six iQNO ligands, albeit with slight distortions evidenced by a spread of cis bond angles from 85.82 (4) to 94.18 (4)°. The chlorine atom of the perchlorate anion lies on a crystallographic threefold axis. Finally, complex (V) crystallizes with a pseudo-octahedral geometry; pentaaqua(isoquinoline N-oxide-κO)zinc(II) dinitrate–isoquinoline N-oxide (1/2), [Zn(C9H7NO)(H2O)5](NO3)2·2(C9H7NO). The nitrate ions and non-coordinated iQNO molecules engage in π-stacking and hydrogen-bonding interactions with the coordinated water molecules. The iQNO—Zn—O equatorial bond angles range from 88.98 (9) to 94.90 (9)°, with the largest deviation from a perfect octahedral angle attributed to the influence of a weak C—H...O (from water) interaction (2.287 Å) involving the bound iQNO ligand. |
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| spelling | doaj-art-8edaada0bf1d47a0b4192e232acc87a82025-02-06T07:27:16ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-02-0181213213910.1107/S2056989025000180hb8119Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxideErin N. Groneck0Nathan Peek1Will E. Lynch2Clifford W. Padgett3Department of Biochemistry, Chemistry and Physics, Georgia Southern University, Armstrong Campus, 11935 Abercorn Street, Savannah GA 31419, USADepartment of Biochemistry, Chemistry and Physics, Georgia Southern University, Armstrong Campus, 11935 Abercorn Street, Savannah GA 31419, USADepartment of Biochemistry, Chemistry and Physics, Georgia Southern University, Armstrong Campus, 11935 Abercorn Street, Savannah GA 31419, USADepartment of Biochemistry, Chemistry and Physics, Georgia Southern University, Armstrong Campus, 11935 Abercorn Street, Savannah GA 31419, USAThe reaction of one equivalent of zinc(II) halide salts with two equivalents of isoquinoline N-oxide (iQNO; C9H7NO) in methanol yields compounds of the general formula [ZnX2(iQNO)2], with X = Cl− (I), Br− (II) and I− (III). However, starting with zinc(II) perchlorate or nitrate leads to the formation of complex ions with the compositions [Zn(iQNO)6](X)2 for X = ClO4− (IV), and [Zn(iQNO)(H2O)5](iQNO)2X2 for X = NO3− (V). Complexes (I), (II) and (III), namely dichloridobis(isoquinoline N-oxide-κO)zinc(II) [ZnCl2(C9H7NO)2], dibromidobis(isoquinoline N-oxide-κO)zinc(II) [ZnBr2(C9H7NO)2], and diiodidobis(isoquinoline N-oxide-κO)zinc(II) [ZnI2(C9H7NO)2], each exhibit a distorted tetrahedral coordination geometry around the zinc(II) ion coordinated by two iQNO ligands bound through the oxygen atom and two halide ions. The zinc ion lies on a crystallographic twofold axis in the bromo complex. The X—Zn—X bond angles are approximately 15–17° larger than the O—Zn—O bond angles resulting in the observed tetrahedral distortion. In complex (IV), hexakis(isoquinoline N-oxide-κO)zinc(II) bis(perchlorate), [Zn(C9H7NO)6](ClO4)2, the zinc(II) ion occupies a special position with 3 site symmetry and is octahedrally coordinated by six iQNO ligands, albeit with slight distortions evidenced by a spread of cis bond angles from 85.82 (4) to 94.18 (4)°. The chlorine atom of the perchlorate anion lies on a crystallographic threefold axis. Finally, complex (V) crystallizes with a pseudo-octahedral geometry; pentaaqua(isoquinoline N-oxide-κO)zinc(II) dinitrate–isoquinoline N-oxide (1/2), [Zn(C9H7NO)(H2O)5](NO3)2·2(C9H7NO). The nitrate ions and non-coordinated iQNO molecules engage in π-stacking and hydrogen-bonding interactions with the coordinated water molecules. The iQNO—Zn—O equatorial bond angles range from 88.98 (9) to 94.90 (9)°, with the largest deviation from a perfect octahedral angle attributed to the influence of a weak C—H...O (from water) interaction (2.287 Å) involving the bound iQNO ligand.https://journals.iucr.org/paper?S2056989025000180crystal structurezinc(ii) coordination complexisoquinoline n-oxidehirshfeld surface analysis |
| spellingShingle | Erin N. Groneck Nathan Peek Will E. Lynch Clifford W. Padgett Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide Acta Crystallographica Section E: Crystallographic Communications crystal structure zinc(ii) coordination complex isoquinoline n-oxide hirshfeld surface analysis |
| title | Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide |
| title_full | Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide |
| title_fullStr | Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide |
| title_full_unstemmed | Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide |
| title_short | Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide |
| title_sort | crystal structures of zinc ii coordination complexes with isoquinoline n oxide |
| topic | crystal structure zinc(ii) coordination complex isoquinoline n-oxide hirshfeld surface analysis |
| url | https://journals.iucr.org/paper?S2056989025000180 |
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