title: An example of the refinement of positional disorder modeled as compositional disorder in [5-(2-formylphenyl)-10,15,20-triphenylporphyrinato]nickel(II).
abstract: The title compound, [Ni(C(45)H(28)N(4)O)], crystallizes in the space group I ̅42d and resides on a crystallographic fourfold rotoinversion axis with only a quarter of the complex in the asymmetric unit. The complex displays positional disorder as the one aldehyde group on the ligand can be located at four different positions. It was necessary to model this as compositional disorder to obtain a correct model and refinement. The practical approach to the refinement is explained.
authors: Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, WI 53706, USA.
authors: Lara C
authors: LC
authors: Spencer
authors: Shu A
authors: SA
authors: Yao
authors: John F
authors: JF
authors: Berry
authors: Ilia A
authors: IA
authors: Guzei
mesh_terms: D018360:Crystallography, X-Ray; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: C575794:(5-(2-formylphenyl)-10,15,20-triphenylporphyrinato)nickel(II); D008024:Ligands; D009942:Organometallic Compounds; D009532:Nickel