TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketić, Svetozar R.
AU  - Sakagami-Yoshida, Narumi
AU  - Kaizaki, Sumio
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/846
AB  - The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=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 trans 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 trans(H2O,O-5) 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.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O
VL  - 60
IS  - 7-9
SP  - 851
EP  - 863
DO  - 10.1080/00958970600937672
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketić, Svetozar R. and Sakagami-Yoshida, Narumi and Kaizaki, Sumio",
year = "2007",
abstract = "The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=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 trans 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 trans(H2O,O-5) 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.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O",
volume = "60",
number = "7-9",
pages = "851-863",
doi = "10.1080/00958970600937672"
}

Grubišić, S., Gruden-Pavlović, M., Niketić, S. R., Sakagami-Yoshida, N.,& Kaizaki, S.. (2007). Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 60(7-9), 851-863.
https://doi.org/10.1080/00958970600937672

Grubišić S, Gruden-Pavlović M, Niketić SR, Sakagami-Yoshida N, Kaizaki S. Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry. 2007;60(7-9):851-863.
doi:10.1080/00958970600937672 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketić, Svetozar R., Sakagami-Yoshida, Narumi, Kaizaki, Sumio, "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O" in Journal of Coordination Chemistry, 60, no. 7-9 (2007):851-863,
https://doi.org/10.1080/00958970600937672 . .