Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate

Adnan M. Qadir, Sevgi Kansiz, Georgina M. Rosair, Necmi Dege, Turganbay S. Iskenderov

Research output: Contribution to journalArticle

Abstract

In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other via N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).

Original languageEnglish
Pages (from-to)111-114
Number of pages4
JournalActa Crystallographica Section E: Crystallographic Communications
Volume76
Issue numberPart 1
DOIs
Publication statusPublished - 1 Jan 2020

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Benzoates
Amines
Anions
Copper
Cations
Carbon Monoxide
Hydrogen
Ions

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Qadir, Adnan M. ; Kansiz, Sevgi ; Rosair, Georgina M. ; Dege, Necmi ; Iskenderov, Turganbay S. / Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate. In: Acta Crystallographica Section E: Crystallographic Communications. 2020 ; Vol. 76, No. Part 1. pp. 111-114.
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abstract = "In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other via N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9{\%}), followed by H⋯H (35.7{\%}), C⋯H/H⋯C (14.2{\%}), C⋯C (2.9{\%}), C⋯O/O⋯C (2.2{\%}), N⋯H/H⋯N (0.9{\%}) and N⋯O/O⋯N (0.3{\%}).",
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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate. / Qadir, Adnan M.; Kansiz, Sevgi; Rosair, Georgina M.; Dege, Necmi; Iskenderov, Turganbay S.

In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 76, No. Part 1, 01.01.2020, p. 111-114.

Research output: Contribution to journalArticle

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T1 - Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate

AU - Qadir, Adnan M.

AU - Kansiz, Sevgi

AU - Rosair, Georgina M.

AU - Dege, Necmi

AU - Iskenderov, Turganbay S.

PY - 2020/1/1

Y1 - 2020/1/1

N2 - In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other via N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).

AB - In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa-hedral geometries. In the crystal, cations and anions are connected to each other via N-H⋯O and O-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter-molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).

U2 - 10.1107/S2056989019016669

DO - 10.1107/S2056989019016669

M3 - Article

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VL - 76

SP - 111

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JO - Acta Crystallographica Section E: Crystallographic Communications

JF - Acta Crystallographica Section E: Crystallographic Communications

SN - 2056-9890

IS - Part 1

ER -