Aqua-(1,4,7,10-tetra-aza-cyclo-dodeca-ne)zinc(II) bis-(perchlorate).

Yoshimi Ichimaru,Masanori Imai,Yoshihiro Yamaguchi,Koichi Kato,Tohru Koike,Hiromasa Kurosaki,Misa Sakai,Kirara Sugiura,Haruto Fujioka,Jin Wanchun

doi:10.1107/s2414314621003977

Yoshimi Ichimaru, Masanori Imai + Show 8 more

Open Access

https://doi.org/10.1107/s2414314621003977

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Abstract

The cationic ZnII part of aqua-(1,4,7,10-tetra-aza-cyclo-dodeca-ne)zinc(II) bis-(perchlorate), [Zn(C8H20N4)(H2O)](ClO4)2, exhibits a slightly distorted square-pyramidal coordination environment with a water mol-ecule in the apical position. In the crystal, the macrocyclic ring alternates between two conformations with equal occupancies. Two of the three perchlorate anions are situated about a twofold rotation axis, and one of them shows disorder of the O atoms with occupancies of 0.62 (7) and 0.38 (7). In the crystal, the complexes are connected by inter-molecular hydrogen bonding via the perchlorate anions.

Highlights

The cationic ZnII part of aqua(1,4,7,10-tetraazacyclododecane)zinc(II) bis(perchlorate), [Zn(C8H20N4)(H2O)](ClO4)2, exhibits a slightly distorted square-pyramidal coordination environment with a water molecule in the apical position
Two of the three perchlorate anions are situated about a twofold rotation axis, and one of them shows disorder of the O atoms with occupancies of 0.62 (7) and 0.38 (7)
The complexes are connected by intermolecular hydrogen bonding via the perchlorate anions

Summary

Structure description

The title complex, [Zn(C8H20N4)H2O](ClO4), comprises a cationic ZnII complex and three perchlorate anions, two of which are located about a twofold rotation axis with one of them disordered [occupancy ratio for the corresponding O atoms is 0.62 (7):0.38 (7)]. The macrocyclic ring is disordered, and two alternate conformations of each N–C–C–N bridge can be observed (conformation A and B) (Fig. 1), in which four carbon atoms (C2, C4, C6, and C8) are shared. The central ZnII cation is ligated by four N atoms of 1,4,7,10tetraazacyclododecane (cyclen) in the basal plane, with a ZnII-bound H2O molecule occupying the apical position. Addison et al (1984) proposed the geometry index [ = ( À )/60] to determine if the five-coordinate atom has a square-pyramidal or trigonal– pyramidal coordination environment.

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