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Crystal structure of poly[tetra-μ-chlorido-tetra-chlorido-bis-(μ₃-4,4'-bi-1,2,4-triazole-κ³ N ¹:N ²:N ^1')(μ-4,4'-bi-1,2,4-triazole-κ³ N ¹:N ^1')tetra-copper(II)].

ABSTRACT: The title Cu²⁺-chloride coordination polymer with the 4,4'-bi-1,2,4-triazole ligand (btr), [Cu₄Cl₈(C₄H₆N₆)₃] _n , crystallizes in the non-centrosymmetric ortho-rhom-bic space group Fdd2. The two independent Cu²⁺ cations adopt distorted square-pyramidal geometries with {Cl₂N₂+Cl} coordination polyhedra. The metal atoms are bridged by μ-Cl anions forming left- and right-handed helical chains of sequence [-(μ-Cl)CuCl-] _n along the c-axis direction. In the perpendicular directions, the btr ligands act in μ- and μ ₃- coordination modes in a 2:3 ratio. The μ-btr bridges connect neighboring helices of the same handedness, whereas the μ ₃-btr ligands link the helices of opposite handedness, leading to a racemic three-dimensional framework. The structure is consolidated by weak C-H⋯Cl and C-H⋯N inter-actions.

SUBMITTER: Domasevitch KV

PROVIDER: S-EPMC6658958 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Crystal structure of poly[tetra-μ-chlorido-tetra-chlorido-bis-(μ3-4,4'-bi-1,2,4-triazole-κ3 N 1:N 2:N 1')(μ-4,4'-bi-1,2,4-triazole-κ3 N 1:N 1')tetra-copper(II)].

Domasevitch Kostiantyn V KV Lysenko Andrey B AB

Acta crystallographica. Section E, Crystallographic communications 20190514 Pt 6

The title Cu2+-chloride coordination polymer with the 4,4'-bi-1,2,4-triazole ligand (btr), [Cu4Cl8(C4H6N6)3] n , crystallizes in the non-centrosymmetric ortho-rhom-bic space group Fdd2. The two independent Cu2+ cations adopt distorted square-pyramidal geometries with {Cl2N2+Cl} coordination polyhedra. The metal atoms are bridged by μ-Cl anions forming left ...[more]

PMID: 31391969

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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 poly[tetra-μ-chlorido-tetra-chlorido-bis-(μ₃-4,4'-bi-1,2,4-triazole-κ³ N ¹:N ²:N ^1')(μ-4,4'-bi-1,2,4-triazole-κ³ N ¹:N ^1')tetra-copper(II)].

Publications

Crystal structure of poly[tetra-μ-chlorido-tetra-chlorido-bis-(μ<sub>3</sub>-4,4'-bi-1,2,4-triazole-κ<sup>3</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>2</sup>:<i>N</i> <sup>1'</sup>)(μ-4,4'-bi-1,2,4-triazole-κ<sup>3</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>1'</sup>)tetra-copper(II)].

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