4,5-Dihydro-3a,5a-diazoniapyrene triiodidocuprate(I)

In the dianion of the title salt, (C14H12N2)[CuI3], the CuI atom is coordinated by three I− ions that define a nearly trigonal-planar geometry; the CuI atom lies 0.1407 (6) Å out of the plane. With the exception of the methylene C atoms, the dication is essentially planar (r.m.s deviation = 0.067 Å). The most significant interaction between the ions is a C—H⋯I contact.

In the dianion of the title salt, (C 14 H 12 N 2 )[CuI 3 ], the Cu I atom is coordinated by three I À ions that define a nearly trigonalplanar geometry; the Cu I atom lies 0.1407 (6) Å out of the plane. With the exception of the methylene C atoms, the dication is essentially planar (r.m.s deviation = 0.067 Å ). The most significant interaction between the ions is a C-HÁ Á ÁI contact.

Related literature
For studies of the triiodidocuprate(I) di-anion, see: Mishra et al. (2008); Su et al. (2003). For background to the phenanthrolinium di-cation as a template for the construction of thiocyanatocuprate(I) polymers, see: Yue et al. (2010). For information on the Cambridge Structural Database, see: Allen (2002).
The crystallographic asymmetric unit of (I), comprises a di-cation and a di-anion, Fig. 1. The 14 non-hydrogen atom comprising the aromatic part of the di-cation are effectively planar with a r.m.s. deviation = 0.067 Å; the maximum deviations of 0.090 (5) and -0.117 (4) Å are found for the C10 and N1 atoms, respectively. The C13 and C14 atoms lie 0.267 (5) and -0.480 (5) Å out of this plane, respectively. In the di-anion, the Cu-I distances lie in a relatively narrow range (Table 1) and the Cu atom lies 0.1407 (6) Å above the trigonal plane defined by the iodido atoms.
The solution was filtered and the solvent allow to evaporate slowly to furnish dark-brown crystals of the cuprate salt.

Refinement
H-atoms were placed in calculated positions (C-H 0.95 to 0.99 Å) and were included in the refinement in the riding model approximation with U iso (H) set to 1.2U eq (C). The anisotropic displacement ellipsoid of one of the phenanthroline C-atoms (C12) was tightly restrained to be nearly isotropic.
supplementary materials sup-2 Figures   Fig. 1. Displacement ellipsoid plot (Barbour, 2001) of (I) drawn at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.