Crystallographic Space Group Choice and Its Chemical Consequences: Revised Crystal Structure of [Fe(phen)2Cl2]NO3. Issue 13 (19th March 2013)

• Record Type: Journal Article
• Authors: Huang, Yuxing; Moret, Marc‐Etienne; Klein Gebbink, Robertus J. M.; Lutz, Martin
• Is Part Of: European journal of inorganic chemistry. Issue 13(2013)
• Page Start: 2467
• Page End: 2469
• Publication Date: 2013-03-19
• Subjects: Structure elucidation -- Crystallography -- Space group determination -- Iron -- Phenanthroline -- Hydrogen bonds; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201201452
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract: The crystal structure of [Fe(phen)2 Cl2 ]NO3, recently published in the C 2/ c space group, has been redetermined. The revised structure is shown to belong to the lower symmetry space group Cc and to contain additional water and acetic acid solvent molecules involved in one‐dimensional, hydrogen‐bonded chains incorporating the nitrate counterion. Accordingly, crystals obtained by means of the reported procedure should be formulated as [Fe(phen)2 Cl2 ]NO3 · CH3 COOH· H2 O for proper use in further experiments. Abstract : The recently published crystal structure of [Fe(phen)2 Cl2 ]NO3 was re‐investigated. Lowering the space group symmetry from C 2/ c to Cc not only solves the crystallographic problems of residual electron densities and high R values, but it also results in a different chemical composition in the asymmetric unit.