Yang Jun, Zhang Cuijuan, Chu Jiaxiang
School of Chemical Sciences University of Chinese Academy of Sciences, 101408 Beijing People's Republic of China.
IUCrdata. 2024 Jun 4;9(Pt 6):x240496. doi: 10.1107/S2414314624004966. eCollection 2024 Jun.
The title compound, [Fe(CHNO)Cl], crystallizes in space group 2. The central Fe cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe-N distance being 2.054 (4) Å; the Fe-Cl bond length is 2.2042 (7) Å. Inter-molecular C-H⋯N and C-H⋯O hydrogen bonds occur in the crystal structure.
标题化合物[Fe(CHNO)Cl]以空间群2结晶。中心铁阳离子(位点对称性2)以五配位方式配位,卟啉核的四个吡咯N原子位于基面位置,一个Cl原子(位点对称性2)位于顶端位置,形成了一个稍有扭曲的四方锥环境。卟啉大环呈现出特征性的褶皱形畸变,铁原子偏离卟啉平面0.42 Å,平均Fe-N距离为2.054(4) Å;Fe-Cl键长为2.2042(7) Å。晶体结构中存在分子间C-H⋯N和C-H⋯O氢键。