Premium
Crystal structures of two (5,5,7,12,12,14‐hexamethyl‐1,4,8,11‐tetraazacyclotetradecane)iron(III) complexes
Author(s) -
Clendening Reese A.,
Zeller Matthias,
Ren Tong
Publication year - 2019
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229619013925
Subject(s) - octahedron , crystallography , chemistry , crystal structure , chloride , octahedral molecular geometry , crystal (programming language) , molecular geometry , bond length , iron(iii) chloride , single crystal , stereochemistry , molecule , organic chemistry , computer science , programming language
Reported in this contribution are the synthesis and crystal structures of two new Fe III complexes of 5,5,7,12,12,14‐hexamethyl‐1,4,8,11‐tetraazacyclotetradecane (HMC), namely, dichlorido(5,5,7,12,12,14‐hexamethyl‐1,4,8,11‐tetraazacyclotetradecane)iron(III) chloride, [FeCl 2 (C 16 H 36 N 4 )]Cl or cis ‐[FeCl 2 ( rac ‐HMC)]Cl ( 1 ), and dichlorido(5,5,7,12,12,14‐hexamethyl‐1,4,8,11‐tetraazacyclotetradecane)iron(III) tetrachloridoferrate, [FeCl 2 (C 16 H 36 N 4 )][FeCl 4 ] or trans ‐[FeCl 2 ( meso ‐HMC)][FeCl 4 ] ( 2 ). Single‐crystal X‐ray diffraction studies revealed that both 1 and 2 adopt a pseudo‐octahedral geometry, where the macrocycles adopt folded and planar geometries, respectively. The chloride ligands in 1 are cis to each other, while those in 2 have a trans configuration. The relevant bond angles in 1 deviate substantially from an ideal octahedral coordination geometry, with the angles between the cis substituents varying from 81.55 (5) to 107.56 (4)°, and those between the trans ‐ligating atoms varying from 157.76 (8) to 170.88 (3)°. In contrast, 2 adopts a less strained configuration, in which the N—Fe—N angles vary from 84.61 (8) to 95.39 (8)° and the N—Fe—Cl angles vary from 86.02 (5) to 93.98 (5)°.