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Ab‐initio Powder Structure Determination of Dichloro[1,2‐ethanediylbis(iminomethylene)bis(phosphonato)]trizinc Dihydrate
Author(s) -
Bestaoui Naima,
BakhmutovaAlbert Ekaterina V.,
Vega Rodriguez Ana,
Llavona Ricardo,
Clearfield Abraham
Publication year - 2005
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200400878
Subject(s) - chemistry , monoclinic crystal system , crystallography , zinc , ab initio , crystal structure , phosphonate , metal , ligand (biochemistry) , ab initio quantum chemistry methods , chloride , stereochemistry , molecule , organic chemistry , biochemistry , receptor
The reaction of zinc chloride with 1,2‐ethanediylbis(iminomethylene)bis(phosphonic acid) in acidic conditions yieldeddichloro[1,2‐ethanediylbis(iminomethylene)bis(phosphona‐to)]trizinc dihydrate, Zn 3 Cl 2 (HO 3 PCH 2 NHCH 2 CH 2 NHCH 2 ‐PO 3 H) 2 · 2 H 2 O which crystallizes in the monoclinic system and space group P 2 1 / n , with the unit cell parameters a = 9.94316(4), b = 10.44577(5), c = 24.3240(1) Å, β = 90.003(1)°, and Z = 4. The crystal structure was determined ab initio from its powder pattern using the programs EXPO and GSAS. The zinc atoms are in tetrahedral environment and form 16‐membered rings with the phosphonate groups. The structure is clearly different from that of the corresponding Cd complex in that the Cd is sixfold coordinated and of different ligand to metal ratio. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)