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Crystal structure of fac-{5-[(hexyl-aza-nium-yl)meth-yl]-2-(pyridin-2-yl)phenyl-?2 N,C 1}bis-[2-(pyridin-2-yl)phenyl-?2 N,C 1]iridium(III) chloride.

ABSTRACT: The asymmetric unit of the title compound, fac-[Ir(C11H8N)2(C18H24N2)]Cl or fac-[Ir(ppy)2(Hppy-NC6)]Cl, contains two [Ir(ppy)2(ppy-NC6)](H+) cations, two Cl- anions and disordered solvent. In each complex mol-ecule, the IrIII ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,N-bidentate N-[4-(pyridin-2-yl)benz-yl]hexan-1-aminium ligand, leading to a distorted fac-octa-hedral coordination environment. In the crystal, the mol-ecules are linked by N-H?Cl, C-H?? and ?-? inter-actions, forming a three-dimensional supra-molecular structure. The hexyl group of one mol-ecule is disordered over two orientations with a refined occupancy ratio of 0.412?(13):0.588?(13). The acetone and hexane solvent mol-ecules were found to be highly disordered and their contribution to the scattering was masked using the solvent-masking routine smtbx.mask in OLEX2 [Rees et al. (2005 ?). Acta Cryst. D61, 1299-1301]. These solvent mol-ecules are not considered in the given chemical formula and other crystal data.

SUBMITTER: Meksawangwong S 

PROVIDER: S-EPMC6176433 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of <i>fac</i>-{5-[(hexyl-aza-nium-yl)meth-yl]-2-(pyridin-2-yl)phenyl-κ<sup>2</sup> <i>N</i>,<i>C</i> <sup>1</sup>}bis-[2-(pyridin-2-yl)phenyl-κ<sup>2</sup> <i>N</i>,<i>C</i> <sup>1</sup>]iridium(III) chloride.

Meksawangwong Sureemas S   Jiajaroen Suwadee S   Chainok Kittipong K   Pinyo Waraporn W   Kielar Filip F  

Acta crystallographica. Section E, Crystallographic communications 20180914 Pt 10

The asymmetric unit of the title compound, <i>fac</i>-[Ir(C<sub>11</sub>H<sub>8</sub>N)<sub>2</sub>(C<sub>18</sub>H<sub>24</sub>N<sub>2</sub>)]Cl or <i>fac</i>-[Ir(ppy)<sub>2</sub>(Hppy-NC<sub>6</sub>)]Cl, contains two [Ir(ppy)<sub>2</sub>(ppy-NC<sub>6</sub>)](H<sup>+</sup>) cations, two Cl<sup>-</sup> anions and disordered solvent. In each complex mol-ecule, the Ir<sup>III</sup> ion is coordinated by two <i>C</i>,<i>N</i>-bidentate 2-(pyridin-2-yl)phenyl ligands and one <i>C</i>,<i>N</i>-bident  ...[more]

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