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Crystal structure of [{[Ni(C₁₀H₂₄N₄)][Ni(CN)₄]}·2H₂O] _n , a one-dimensional coordination polymer formed from the [Ni(cyclam)]²⁺ cation and the [Ni(CN)₄]^2- anion.

ABSTRACT: The asymmetric unit of the title compound, catena-poly[[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ⁴ N ¹,N ⁴,N ⁸,N ¹¹)nickel(II)]-μ-cyanido-κ² N:C-[bis-(cyanido-κC)nickel(II)]-μ-cyanido-κ² C:N] dihydrate], {[Ni₂(CN)₄(C₁₀H₂₄N₄)]·2H₂O] _n or [{[Ni(C₁₀H₂₄N₄)][Ni(CN)₄]}·2H₂O] _n , consists of a pair of crystallographically non-equivalent macrocyclic cations and anions. The nickel(II) ions (all with site symmetry ) are coordinated by the four secondary N atoms of the macrocyclic ligands, which adopt the most energetically stable trans-III conformation, and the mutually trans N atoms of the tetra-cyano-nickelate anion in a slightly tetra-gonally distorted NiN₆ octa-hedral coordination geometry. The [Ni(CN)₄)]^2- anion exhibits a bridging function, resulting in the formation of parallel polymeric chains running along the [10] direction. The water mol-ecules of crystallization play a pivotal role in the three-dimensional supra-molecular organization of the crystal. Acting as acceptors, they form N-H⋯O_w (w = water) hydrogen bonds with the secondary amino groups of the macrocycles, forming layers oriented parallel to the (001) plane. At the same time, as donors, they inter-act with the non-coordinated cyano groups of the anion via O_w-H⋯N_c (c = cyanide) hydrogen bonds, giving two-dimensional layers oriented parallel to the (100) plane and thus generating a three-dimensional network.

SUBMITTER: Tsymbal LV

PROVIDER: S-EPMC8587981 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Publications

Crystal structure of [{[Ni(C10H24N4)][Ni(CN)4]}·2H2O] n , a one-dimensional coordination polymer formed from the [Ni(cyclam)]2+ cation and the [Ni(CN)4]2- anion.

Tsymbal Liudmyla V LV Andriichuk Irina L IL Shova Sergiu S Lampeka Yaroslaw D YD

Acta crystallographica. Section E, Crystallographic communications 20211021 Pt 11

The asymmetric unit of the title compound, catena-poly[[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ-cyanido-κ2 N:C-[bis-(cyanido-κC)nickel(II)]-μ-cyanido-κ2 C:N] dihydrate], {[Ni2(CN)4(C10H24N4)]·2H2O] n or [{[Ni(C10H24</su ...[more]

PMID: 34868652

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Project description:The asymmetric units of catena-poly[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ2-sulfato-κ2 O 3:O 4], [Ni(SO4)(C10H24N4)] n (I), and catena-poly[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ2-sul-fato-κ2 O 3:O 4] hemi[4,4',4'',4'''-(2,2',4,4',6,6'-hexa-methyl-[1,1'-biphen-yl]-3,3',5,5'-tetra-yl)tetra-benzoic acid] nona-hydrate], {[Ni(SO4)(C10H24N4)]2·C46H38O8·18H2O} n (II), consist of two crystallographically unique centrosymmetric macrocyclic dications and a sulfate dianion. In II it includes additionally a mol-ecule of the undissociated acid (2,2',4,4',6,6'-hexa-meth-yl[1,1'-biphen-yl]-3,3',5,5'-tetra-yl)tetra-(benzoic acid) located on a crystallographic twofold axis and nine highly disordered water mol-ecules of crystallization. In both compounds, the metal ions are coordinated in the equatorial plane by the four secondary N atoms of the macrocyclic ligand, which adopts the most energetic-ally stable trans-III conformation. Two O atoms of the sulfate anions occupy the trans-axial positions resulting in a slightly tetra-gonally distorted trans-NiN4O2 octa-hedral coordination geometry. The crystals of both compounds are composed of parallel coordination polymeric chains running along the [101] and [100] directions in I and II, respectively. The distances between the neighboring metal ions in the chains are significantly different [6.5121 (6) Å in I and 6.0649 (3) Å in II] and this peculiarity is explained by the different spatial directivity of the Ni-O coordination bonds (different S-O-Ni angles). As a result of the C-H⋯O hydrogen bonds between the methyl-ene groups of the macrocyclic ligands and the non-coordinated O atoms of the sulfate anion, the coordination-polymeric chains in I are arranged in the two-dimensional layers oriented parallel to the (010) and (101) planes, the inter-section of which provides the three-dimensional coherence of the crystals. The three-dimensional supra-molecular structure of the crystals II is determined by the network of strong hydrogen bonds formed by the carb-oxy-lic acid and the non-coordinated O atoms of the sulfate anions.

Dataset Information

Crystal structure of [{[Ni(C₁₀H₂₄N₄)][Ni(CN)₄]}·2H₂O] _n , a one-dimensional coordination polymer formed from the [Ni(cyclam)]²⁺ cation and the [Ni(CN)₄]^2- anion.

Publications

Crystal structure of [{[Ni(C<sub>10</sub>H<sub>24</sub>N<sub>4</sub>)][Ni(CN)<sub>4</sub>]}·2H<sub>2</sub>O] <sub><i>n</i></sub> , a one-dimensional coordination polymer formed from the [Ni(cyclam)]<sup>2+</sup> cation and the [Ni(CN)<sub>4</sub>]<sup>2-</sup> anion.

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