title: Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio.
abstract: BACKGROUND
  Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical model for ligand/metal ion ratio of an octahedral (Oh) network of cobalt vinylphosphonate (Co(vP)·H2O).
  
  
  RESULTS
  A recurrent relationship of the ratio between the number of ligands and the number of metal ions in a lamellar octahedral (Oh) network Co(vP)·H2O, has been deducted by building the 3D network step by step using HyperChem 7.52 package. The mathematical relationship has been validated using X ray analysis, experimental thermogravimetric and elemental analysis data.
  
  
  CONCLUSIONS
  Based on deducted recurrence relationship, we can conclude prior to perform X ray analysis, that in the case of a thermogravimetric analysis pointing a ratio between the number of metal ions and ligands number around 1, the 3D network will have a central metal ion that corresponds to a single ligand. This relation is valid for every type of supramolecular network with divalent metal central ion Oh coordinated and bring valuable information with low effort and cost.
authors.affiliation: Institute of Chemistry Timisoara of the Romanian Academy, 24 Mihai Viteazul Ave, Timisoara, RO-300223, Romania. biancamaranescu@yahoo.com.
authors.forename: Aurelia
authors.initials: A
authors.lastname: Visa
authors.forename: Maria
authors.initials: M
authors.lastname: Mracec
authors.forename: Bianca
authors.initials: B
authors.lastname: Maranescu
authors.forename: Valentin
authors.initials: V
authors.lastname: Maranescu
authors.forename: Gheorghe
authors.initials: G
authors.lastname: Ilia
authors.forename: Adriana
authors.initials: A
authors.lastname: Popa
authors.forename: Mircea
authors.initials: M
authors.lastname: Mracec