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Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte

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2005
Authors
Grubišić, Sonja
Niketić, Svetozar R.
Radanović, Dušanka
Rychlewska, Urszula
Warzajtis, B.
Article (Published version)
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Abstract
The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3...-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-)).

Keywords:
aminopolycarboxylate complexes / X-ray crystal structure / force-field calculations / layered materials / H-bonding / carbonyl dipolar interactions
Source:
Polyhedron, 2005, 24, 13, 1701-1709
Publisher:
  • Oxford : Pergamon-Elsevier Science Ltd

DOI: 10.1016/j.poly.2005.04.035

ISSN: 0277-5387

WoS: 000232090400011

Scopus: 2-s2.0-24144473999
[ Google Scholar ]
8
8
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/187
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Grubišić, Sonja
AU  - Niketić, Svetozar R.
AU  - Radanović, Dušanka
AU  - Rychlewska, Urszula
AU  - Warzajtis, B.
PY  - 2005
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/187
AB  - The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-)).
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte
VL  - 24
IS  - 13
SP  - 1701
EP  - 1709
DO  - 10.1016/j.poly.2005.04.035
ER  - 
@article{
author = "Grubišić, Sonja and Niketić, Svetozar R. and Radanović, Dušanka and Rychlewska, Urszula and Warzajtis, B.",
year = "2005",
abstract = "The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-)).",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte",
volume = "24",
number = "13",
pages = "1701-1709",
doi = "10.1016/j.poly.2005.04.035"
}
Grubišić, S., Niketić, S. R., Radanović, D., Rychlewska, U.,& Warzajtis, B.. (2005). Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 24(13), 1701-1709.
https://doi.org/10.1016/j.poly.2005.04.035
Grubišić S, Niketić SR, Radanović D, Rychlewska U, Warzajtis B. Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte. in Polyhedron. 2005;24(13):1701-1709.
doi:10.1016/j.poly.2005.04.035 .
Grubišić, Sonja, Niketić, Svetozar R., Radanović, Dušanka, Rychlewska, Urszula, Warzajtis, B., "Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte" in Polyhedron, 24, no. 13 (2005):1701-1709,
https://doi.org/10.1016/j.poly.2005.04.035 . .

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