Dataset Information

Crystal structure of bis-(μ-3-nitro-benzoato)-κ³O,O':O;κ³O:O,O'-bis-[bis-(3-cyano-pyridine-κN¹)(3-nitro-benzoato-κ²O,O')cadmium].

ABSTRACT: The asymmetric unit of the title compound, [Cd₂(C₇H₄NO₄)₄(C₆H₄N₂)₄], contains one Cd^II atom, two 3-nitro-benzoate (NB) anions and two 3-cyano-pyridine (CPy) ligands. The two CPy ligands act as monodentate N(pyridine)-bonding ligands, while the two NB anions act as bidentate ligands through the carboxyl-ate O atoms. The centrosymmetric dinuclear complex is generated by application of inversion symmetry, whereby the Cd^II atoms are bridged by the carboxyl-ate O atoms of two symmetry-related NB anions, thus completing the distorted N₂O₅ penta-gonal-bipyramidal coordination sphere of each Cd^II atom. The benzene and pyridine rings are oriented at dihedral angles of 10.02 (7) and 5.76 (9)°, respectively. In the crystal, C-H⋯N hydrogen bonds link the mol-ecules, enclosing R₂²(26) ring motifs, in which they are further linked via C-H⋯O hydrogen bonds, resulting in a three-dimensional network. In addition, π-π stacking inter-actions between parallel benzene rings and between parallel pyridine rings of adjacent mol-ecules [shortest centroid-to-centroid distances = 3.885 (1) and 3.712 (1) Å, respectively], as well as a weak C-H⋯π inter-action, may further stabilize the crystal structure.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC5347067 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Publications

Crystal structure of bis-(μ-3-nitro-benzoato)-κ3O,O':O;κ3O:O,O'-bis-[bis-(3-cyano-pyridine-κN1)(3-nitro-benzoato-κ2O,O')cadmium].

Hökelek Tuncer T Akduran Nurcan N Özen Azer A Uğurlu Güventürk G Necefoğlu Hacali H

Acta crystallographica. Section E, Crystallographic communications 20170221 Pt 3

The asymmetric unit of the title compound, [Cd2(C7H4NO4)4(C6H4N2)4], contains one CdII atom, two 3-nitro-benzoate (NB) anions and two 3-cyano-pyridine (CPy) ligands. The two CPy ligands act as monodentate N(pyridine)-bonding ligands, while the two NB anions act as bidentate ligands through the carboxyl-ate O atoms. The centrosymmetric dinuclear complex is generated by application of inve ...[more]

PMID: 28316822

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Project description:The asymmetric unit of the title compound, [{Sn(C4H9)2(C6H5COO)}2O]2, consists of two half molecules, completed by application of inversion symmetry. Both mol-ecules adopt a ladder structure typical for this class of dimeric tetra-organodistannoxane di-carboxyl-ates characterized by a centrosymmetric four-membered (Sn-O)2 ring of rhomboidal shape that is extended on both sides by folded six-membered Sn-O-C rings. To a first approximation, both kinds of Sn atoms (Sn i and Sn o ) are trigonal-bipyramidally coordinated. The bond angles between the n-butyl groups are widened [135.64 (7)-146.20 (7)°] in comparison with an ideal trigonal bipyramid. Sn-O bond lengths within the {R2SnO3} coordination sphere depend strongly on the position of the corresponding O atom - axial (ax) or equatorial (eq) - as well as on the functionality of the carboxyl-ate groups which exhibit μ2 (-COO i ) and μ1 (-COO o ) coordination modes, respectively. In summary, the following sequence of distances [mean values] is found: d(Sn o -Oμ3) eq [2.024 (2) Å] < d(Sn i -Oμ3) eq [2.044 (2) Å] < d(Sn i -Oμ3) ax [2.158 (6) Å] < d(Sn o -Oμ1-carb) ax [2.182 (6) Å] < d(Sn i -Oμ2-carb) ax [2.250 (2) Å] ≃ d(Sn o -Oμ2-carb) ax [2.247 (12) Å]. The n-butyl groups adopt an anti-anti conformation with exception of two disordered outer n-butyl groups of the second mol-ecule which exhibit gauche-anti and anti-gauche conformations. Weak intra-molecular Sn⋯O inter-actions between the different O atoms of the outer carboxyl groups with the inner, as well as outer, Sn atoms give rise to a strongly distorted octa-hedral coordination at these Sn atoms. Inter-molecular inter-actions between the individual mol-ecules are restricted to van der Waals and O⋯H-C inter-actions of which a nearly linear very short C-H⋯O contact between the H atom of the phenyl group of one of the mol-ecules with the outer non-coordinating C=O group of the other molecule is the most prominent. It gives rise to a chain-like arrangement of the mol-ecules along [111]. The two n-butyl groups attached to the outer Sn atom of one mol-ecule are disordered over two sets of sites with occupancies of 0.806 (3)/0.194 (3) and 0.702 (3)/0.298 (3).

Dataset Information

Crystal structure of bis-(μ-3-nitro-benzoato)-κ³O,O':O;κ³O:O,O'-bis-[bis-(3-cyano-pyridine-κN¹)(3-nitro-benzoato-κ²O,O')cadmium].

Publications

Crystal structure of bis-(μ-3-nitro-benzoato)-κ<sup>3</sup><i>O</i>,<i>O</i>':<i>O</i>;κ<sup>3</sup><i>O</i>:<i>O</i>,<i>O</i>'-bis-[bis-(3-cyano-pyridine-κ<i>N</i><sup>1</sup>)(3-nitro-benzoato-κ<sup>2</sup><i>O</i>,<i>O</i>')cadmium].

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