Crystal structure of (ethylenediamine-tetraacetato)nickel(II)bis(ethylenediamine)cuprate dihydrate

Agre, V. M.; Sysoeva, T. F.; Trunov, V. K.; Ефремов, В. Н.; Fridman, A. A.; Barkhanova, N. N.

doi:10.1007/bf00746884

Cited by 4 publications

(4 citation statements)

References 7 publications

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“…The crystal structures of Cd(II)-, Hg(II)-, In(III)-, and Mn(II)-EDTA were observed to be in the same stereoisomeric conformation as the In(III)-chelate complex in the CHA255 binding pocket (13,(20)(21)(22)24). The crystal structures of Ni(II)-, Fe(III)-, and Zn(II)-EDTA, all recognized with lower affinity by both A4 and E5 antibodies, were in a second, different stereoisomeric conformation (19,23,25).…”

Section: Discussionmentioning

confidence: 99%

“…Modeling of Metal-Chelate Conjugates and Distance Matrixes. Crystal structures for Cd(II)-, Hg(II)-, Mn(II)-, In(III)-, Fe(III)-, Ni(II)-, and Zn(II)-EDTA complexes were obtained from the Cambridge Structural Database (19)(20)(21)(22)(23)(24)(25). Metal-EDTA structures were displayed on a Silicon Graphics Octane workstation with SYBYL 6.6 molecular modeling software (Tripos Associates, St. Louis, MO).…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Jones

Delehanty

et al. 2002

Bioconjugate Chem.

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Immunization of BALB/c mice with a cadmium-chelate-protein conjugate resulted in the isolation of two hybridoma cell lines (A4 and E5) that synthesized antibodies with different variable regions, but similar metal-chelate affinity. The ability of these two monoclonal antibodies to interact with 12 different metal-chelate complexes was studied using the KinExA 3000 immunoassay instrument. The two antibodies showed the highest affinity for cadmium and mercury complexes of ethylenediamine N,N,N',N'-tetraacetic acid (EDTA). The E5 antibody bound to EDTA complexes of cadmium and mercury with equilibrium dissociation constants (K(d)) of 1.62 x 10(-)(9) M and 3.64 x 10(-)(9) M, respectively. The corresponding values for the A4 antibody were 14.7 x 10(-)(9) M and 3.56 x 10(-)(9) M. Addition of a cyclohexyl ring to the EDTA backbone increased the affinity of E5 for the metal-chelate haptens, while decreasing the binding of A4 to the same haptens. Based on available crystal structures, molecular models were constructed for five different divalent metal-chelate complexes. The models were compared to determine structural features of the haptens that may influence antibody recognition. Difference distance matrixes were used to identify areas of the metal-chelate haptens that differed in three-dimensional space. Antibody affinity correlated well with the extent of total structural difference for these metal-EDTA complexes.

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Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Jones

Delehanty

et al. 2002

Bioconjugate Chem.

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“…In the case of Ni II -edta, the situation is more complex. In general, in structures of isolated complexes published for the [Ni II (edta)] 2− ion, − the ligand is bound in a hexadentate way to the Ni II center and the complex anions do not contain coordinated water molecules. There is, however, one report on a series of isomorphous Ni II -edta/Co II -edta structures of the type Co II x [Ni II 2− x (edta)(H 2 O)]·H 2 O with ( x = 2.0, 1.5, 1.0, 0.7) .…”

Section: Introductionmentioning

confidence: 99%

Triggering Water Exchange Mechanisms via Chelate Architecture. Shielding of Transition Metal Centers by Aminopolycarboxylate Spectator Ligands

et al. 2008

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Paramagnetic effects on the relaxation rate and shift difference of the (17)O nucleus of bulk water enable the study of water exchange mechanisms on transition metal complexes by variable temperature and variable pressure NMR. The water exchange kinetics of [Mn(II)(edta)(H2O)](2-) (CN 7, hexacoordinated edta) was reinvestigated and complemented by variable pressure NMR data. The results revealed a rapid water exchange reaction for the [Mn(II)(edta)(H2O)](2-) complex with a rate constant of k(ex) = (4.1 +/- 0.4) x 10(8) s(-1) at 298.2 K and ambient pressure. The activation parameters DeltaH(double dagger), DeltaS(double dagger), and DeltaV(double dagger) are 36.6 +/- 0.8 kJ mol(-1), +43 +/- 3 J K(-1) mol(-1), and +3.4 +/- 0.2 cm(3) mol(-1), which are in line with a dissociatively activated interchange (I(d)) mechanism. To analyze the structural influence of the chelate, the investigation was complemented by studies on complexes of the edta-related tmdta (trimethylenediaminetetraacetate) chelate. The kinetic parameters for [Fe(II)(tmdta)(H2O)](2-) are k(ex) = (5.5 +/- 0.5) x 10(6) s(-1) at 298.2 K, DeltaH(double dagger) = 43 +/- 3 kJ mol(-1), DeltaS(double dagger) = +30 +/- 13 J K(-1) mol(-1), and DeltaV(double dagger) = +15.7 +/- 1.5 cm(3) mol(-1), and those for [Mn(II)(tmdta)(H2O)](2-) are k(ex) = (1.3 +/- 0.1) x 10(8) s(-1) at 298.2 K, DeltaH(double dagger) = 37.2 +/- 0.8 kJ mol(-1), DeltaS(double dagger) = +35 +/- 3 J K(-1) mol(-1), and DeltaV(double dagger) = +8.7 +/- 0.6 cm(3) mol(-1). The water containing species, [Fe(III)(tmdta)(H2O)](-) with a fraction of 0.2, is in equilibrium with the water-free hexa-coordinate form, [Fe(III)(tmdta)](-). The kinetic parameters for [Fe(III)(tmdta)(H2O)](-) are k(ex) = (1.9 +/- 0.8) x 10(7) s(-1) at 298.2 K, DeltaH(double dagger) = 42 +/- 3 kJ mol(-1), DeltaS(double dagger) = +36 +/- 10 J K(-1) mol(-1), and DeltaV(double dagger) = +7.2 +/- 2.7 cm(3) mol(-1). The data for the mentioned tmdta complexes indicate a dissociatively activated exchange mechanism in all cases with a clear relationship between the sterical hindrance that arises from the ligand architecture and mechanistic details of the exchange process for seven-coordinate complexes. The unexpected kinetic and mechanistic behavior of [Ni(II)(edta')(H2O)](2-) and [Ni(II)(tmdta')(H2O)](2-) is accounted for in terms of the different coordination number due to the strong preference for an octahedral coordination environment and thus a coordination equilibrium between the water-free, hexadentate [M(L)](n+) and the aqua-pentadentate forms [M(L')(H2O)](n+) of the Ni(II)-edta complex, which was studied in detail by variable temperature and pressure UV-vis experiments. For [Ni(II)(edta')(H2O)](2-) (CN 6, pentacoordinated edta) a water substitution rate constant of (2.6 +/- 0.2) x 10(5) s(-1) at 298.2 K and ambient pressure was measured, and the activation parameters DeltaH(double dagger), DeltaS(double dagger), and DeltaV(double dagger) were found to be 34 +/- 1 kJ mol(-1), -27 +/- 2 J K(-1) mol(-1), and +1.8 +/- 0.1 cm(3) ...

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“…The apex of the pyramid is occupied by an oxygen atom of a water molecule (2.257(5) A from the metal). If the second oxygen atom of the bridging carboxylate [0 (22)] is considered as 'semico-ordinated' [Cu-O(22) 2.855(4) A] the environment of the copper would be described as an elongated and strongly distorted octahedron [0(21)-Cu-0(22) 51.2( l)"].…”

Section: Resultsmentioning

confidence: 99%

Bimetallic compounds of trans-cyclohexane-1,2-diamine-NNN′N′-tetra-acetate(cdta): structural and magnetic characterization of [(H₂O)₄Cu(cdta)Ni]·3H₂O and [(H₂O)₅Ni(cdta)Cu]·H₂O

Fuertes¹,

Miravitlles²,

Escrivà³

et al. 1987

J. Chem. Soc., Dalton Trans.

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The crystal structure of the complex [ ( H20),Cu(cdta)Ni]~3H20 (1 ) (cdta = trans-cyclohexane-l,2diamine-NNN"'-tetra-acetate) has been determined by X-ray methods. It crystallizes in the triclinic space group P i with Z = 2 in a cell of dimensions a = 8.685(4), b = 11.41 5(6), c = 12.841 (4) A, cx = 96.43(4), [I > 2.50(/)] and 31 6 parameters gave a final R = 0.036. The molecular structure consists of heterobimetallic units in which the Cull ion occupies a 'hydrated' octahedral site and the Nil' ion a 'chelated' one. The two metal ions are linked through a bridging oxygen belonging to a carboxylate group. The molecular structure of [(H,O)(2) is described, based on that determined previously for the isostructural zinc-copper compound. Magnetic properties of these compounds are analyzed in terms of isolated (Cull, Nil1) ion pairs. Whereas there is no exchange coupling detected down to 4 K for the nickel-copper compound (2), an antiferromagnetic coupling (J = -30.6 cm-') is found for the copper-nickel one, (1). This difference is discussed based on comparison of the structural features of the bridging network and co-ordination sites.= 96.60(3), y = 102.23( 6)". Least-squares refinement of 2 368 reflections Over the past few years a new approach has arisen in magnetism: instead of studying magnetic properties as available in nature, research workers started to look for and to synthesize the materials they needed for a given purpose.' Co-ordination chemistry offers a great flexibility in the design of a magnetic lattice. A great variety of ligands and complexes can be used to build up materials with the desired properties (magnetic dimensionality, strength and range of the interactions, spin values, etc-.). The ability ofethylenediamine-NNN'N'-tetra-acetate (edta) to form bimetallic ordered systems has been established., Thus, a large family of alternating-heterometallic chain compounds of formula [(H2O),M(edta)M']*2H,O (M = Mg, Mn, Co, Zn, or Ni; M' = Co, Ni, Cu, or Zn) exhibiting 'onedimensional ferrimagnetism,' has been c h a r a ~t e r i z e d . ~~~ Recently, by hydrothermal extrusion of co-ordinated water, a new series of materials formulated as [MM'(edta)].2H20 ( M = Mg, Co, or Zn; M' = Co or Ni) has been preparedand their structure determined.' In this case, the cationic alternation generates a novel quasi-two-dimensional network that may support the existence of 'two-dimensional ferrimagnetism.' rruns-Cyclohexane-1,2-diamine-NNN"'-tetra-acetate (cdta) is a similar ligand which also forms bimetallic ordered complexes.' Nevertheless, the subtle competition between the ability of the carboxylate groups as bridging ligands and steric hindrance from the cyclohexane moiety allows a wide variety of structures to be obtained.*-" On the other hand, the inertness of some cdta complexes in solution makes these systems of t 1,1,1,1-Tetra-aqua-~-[rrans-cyclohexane-1,2-diamine-NNN'N'-tetraacetato-NN'OO'WO'''( Ni); p-O'";U""(Cu) ]-copper( u)nickel(ii) trihydrate.

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Crystal structure of (ethylenediamine-tetraacetato)nickel(II)bis(ethylenediamine)cuprate dihydrate

Cited by 4 publications

References 7 publications

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Triggering Water Exchange Mechanisms via Chelate Architecture. Shielding of Transition Metal Centers by Aminopolycarboxylate Spectator Ligands

Bimetallic compounds of trans-cyclohexane-1,2-diamine-NNN′N′-tetra-acetate(cdta): structural and magnetic characterization of [(H₂O)₄Cu(cdta)Ni]·3H₂O and [(H₂O)₅Ni(cdta)Cu]·H₂O

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Crystal structure of (ethylenediamine-tetraacetato)nickel(II)bis(ethylenediamine)cuprate dihydrate

Cited by 4 publications

References 7 publications

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Monoclonal Antibodies That Recognize Minimal Differences in the Three-Dimensional Structures of Metal−Chelate Complexes

Triggering Water Exchange Mechanisms via Chelate Architecture. Shielding of Transition Metal Centers by Aminopolycarboxylate Spectator Ligands

Bimetallic compounds of trans-cyclohexane-1,2-diamine-NNN′N′-tetra-acetate(cdta): structural and magnetic characterization of [(H2O)4Cu(cdta)Ni]·3H2O and [(H2O)5Ni(cdta)Cu]·H2O

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Bimetallic compounds of trans-cyclohexane-1,2-diamine-NNN′N′-tetra-acetate(cdta): structural and magnetic characterization of [(H₂O)₄Cu(cdta)Ni]·3H₂O and [(H₂O)₅Ni(cdta)Cu]·H₂O