<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Grubišić, Sonja</dc:creator>
  <dc:creator>Gruden-Pavlović, Maja</dc:creator>
  <dc:creator>Niketić, Svetozar R.</dc:creator>
  <dc:creator>Sakagami-Yoshida, Narumi</dc:creator>
  <dc:creator>Kaizaki, Sumio</dc:creator>
  <dc:date>2007</dc:date>
  <dc:description xmlns:ns0="xml" ns0:lang="en">The quinquedentate complex &lt;i&gt;trans&lt;/i&gt;(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)] · 2H₂O (where 1,3-pddap is the 1,3-propanediamine-&lt;i&gt;N&lt;/i&gt;,&lt;i&gt;N&lt;/i&gt; '-diacetate-&lt;i&gt;N&lt;/i&gt;-3-propionate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group &lt;i&gt;Pna&lt;/i&gt;2₁, &lt;i&gt;a&lt;/i&gt; = 17.290(2), &lt;i&gt;b&lt;/i&gt; = 10.821(2), &lt;i&gt;c&lt;/i&gt; = 7.872(1) Å, &lt;i&gt;Z&lt;/i&gt; = 4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)³⁻, forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the &lt;i&gt;trans&lt;/i&gt; position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H₂O)], performed with the Consistent Force Field (CFF) program and recently developed edta force field, revealed that the global minimum is indeed the &lt;i&gt;trans&lt;/i&gt;(H₂O,O⁵) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>https://folia.unifr.ch/global/documents/300613</dc:identifier>
  <dc:identifier>https://folia.unifr.ch/documents/300613/files/niketik_sac.pdf</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>info:eu-repo/semantics/altIdentifier/doi/10.1080/00958970600937672</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>License undefined</dc:rights>
  <dc:source>Journal of Coordination Chemistry. - 2007, vol. 61, no. 8, p. 851 - 863</dc:source>
  <dc:subject>info:eu-repo/classification/udc/54</dc:subject>
  <dc:title xmlns:ns1="xml" ns1:lang="en">Structural analysis of conformational flexibility in (aqua)(propanediamine-&lt;b&gt;&lt;i&gt;N&lt;/i&gt;&lt;/b&gt;,&lt;b&gt;&lt;i&gt;N&lt;/i&gt;&lt;/b&gt; '-diacetato-&lt;b&gt;&lt;i&gt;N&lt;/i&gt;&lt;/b&gt;-propionato)chromium(III) dihydrate. Crystal structure of &lt;b&gt;&lt;i&gt;cis&lt;/i&gt;&lt;/b&gt;-polar, &lt;b&gt;&lt;i&gt;trans&lt;/i&gt;&lt;/b&gt;(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)]&lt;b&gt;·&lt;/b&gt;2H₂O</dc:title>
  <dc:type>http://purl.org/coar/resource_type/c_6501</dc:type>
</oai_dc:dc>