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IUCrData Jul 2020During systematic investigations of bioavailability and biological action enhancement of well known compounds with low bioactivity, a new mixed-ligand metal complex,...
During systematic investigations of bioavailability and biological action enhancement of well known compounds with low bioactivity, a new mixed-ligand metal complex, [Cd(DNBA)(en))] (DNBA = 3,5-di-nitro-benzoate, CHNO; en = ethyl-endi-amine, CHN), has been synthesized. The complex mol-ecules are located on inversion centers. Two DNBA anions monodentately coordinate the Cd atom through an oxygen atom of the carboxyl-ate group while two en mol-ecules coordinate in a chelate fashion, resulting in a distorted ON coordination set. There is a weak intra-molecular hydrogen bond of 3.099 (4) Å between the non-coordinating oxygen atom of the carboxyl-ate group and one of the en amine groups. Three relatively weak inter-molecular N-H⋯O hydrogen bonds associate complex mol-ecules into sheets extending parallel to (01), which are further stabilized by - inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯O/O⋯H (50.2%) and H⋯H (21.1%) inter-actions.
PubMed: 36339790
DOI: 10.1107/S2414314620008433 -
Acta Crystallographica. Section E,... Oct 2011In the structure of title compound, [Rb(C(7)H(4)NO(5))(H(2)O)](n), the centrosymmetric cyclic dimeric repeating unit comprises two irregular RbO(4) complex centres...
In the structure of title compound, [Rb(C(7)H(4)NO(5))(H(2)O)](n), the centrosymmetric cyclic dimeric repeating unit comprises two irregular RbO(4) complex centres bridged by the carboxyl-ate groups of the 5-nitro-salicylate ligands. The coordination about each Rb atom is completed by a monodentate water mol-ecule and a phenolic O-atom donor which gives a bridging extension [Rb-O range = 3.116 (7)-3.135 (5) Å]. The polymeric structure is stabilized by inter-molecular water O-H⋯O(carboxyl-ate) hydrogen bonds and weak inter-ring π-π inter-actions [minimum ring centroid separation = 3.620 (4) Å]. An intramolecular O-H⋯O hydrogen bond between phenol and carboxylate groups is also present.
PubMed: 22065123
DOI: 10.1107/S1600536811037561 -
Acta Crystallographica. Section E,... Aug 2011In the structure of title compound, [Cs(2)(C(7)H(5)N(2)O(4))(2)(H(2)O)(2)](n), the asymmetric unit contains two independent Cs atoms comprising different coordination...
In the structure of title compound, [Cs(2)(C(7)H(5)N(2)O(4))(2)(H(2)O)(2)](n), the asymmetric unit contains two independent Cs atoms comprising different coordination polyhedra. One is nine-coordinate, the other seven-coordinate, both having irregular configurations. The CsO(9) coordination polyhedron comprises O-atom donors from three bridging water mol-ecules, one of which is doubly bridging, three from carboxyl-ate groups, and three from nitro groups, of which two are bidentate chelate bridging. The CsO(6)N coordination polyhedron comprises the two bridging water mol-ecules, one amine N-atom donor, one carboxyl-ate O-atom donor and four O-atom donors from nitro groups (two from the chelate bridges). The extension of the dimeric unit gives a three-dimensional polymeric structure, which is stabilized by both intra- and inter-molecular amine N-H⋯O and water O-H⋯O hydrogen bonds to carboxyl-ate O-atom acceptors, as well as inter-ring π-π inter-actions [minimum ring centroid-centroid separation = 3.4172 (15) Å].
PubMed: 22090837
DOI: 10.1107/S1600536811026614 -
Acta Crystallographica. Section E,... Dec 2011The title coordination polymer, {[Nd(2)(C(4)H(2)O(4))(3)(H(2)O)(4)]·3H(2)O}, was synthesized by the reaction of neodymium(III) nitrate hexa-hydrate with fumaric acid in...
The title coordination polymer, {[Nd(2)(C(4)H(2)O(4))(3)(H(2)O)(4)]·3H(2)O}, was synthesized by the reaction of neodymium(III) nitrate hexa-hydrate with fumaric acid in a water-methanol (7:3) solution. The asymmetric unit comprises two Nd(3+) cations, three fumarate dianions (L(2-)), four aqua ligands and three uncoordinated water mol-ecules. The carboxyl-ate groups of the fumarate dianions exhibit different coordination modes. In one fumarate dianion, two carboxyl-ate groups chelate two Nd(3+) cations, while one of the O atoms is coordinated to another Nd(3+) cation. Another fumarate dianion bridges three Nd(3+) cations: one of the carboxyl-ate groups chelates one Nd(3+) cation, while the other carboxyl-ate group bridges two Nd(3+) cations in a monodentate mode. The third fumarate dianion bridges four Nd(3+) cations, where one of the carboxyl-ate groups chelates one Nd(3+) cation and coordinates in a monodentate mode to a second Nd(3+), while the second carboxyl-ate groups bridges two Nd(3+) cations in a monodentate mode and one O atom is coordinated to one Nd(3+) cation. The Nd(3+) cations are in a distorted tricapped-trigonal prismatic environment and coordinated by seven O atoms from the fumarate ligands and two O atoms from water mol-ecules. The Nd(3+) cations are linked by two carboxyl-ate O atoms and two carboxyl-ate groups, generating infinite Nd-O chains to form a three-dimensional framework. There are O-H⋯O and C-H⋯O hydrogen-bonding interactions between the coordin-ated and uncoordinated water mol-ecules and carboxyl-ate O atoms.
PubMed: 22199526
DOI: 10.1107/S1600536811046447 -
Acta Crystallographica. Section E,... Aug 2012The title mononuclear Cu(II) complex, [Cu(C(8)H(5)O(3))(2)(C(10)H(8)N(2))], is comprised of a Cu(II) cation, two 4-formyl-benzoate (L(-)) ligands and a 2,2'-bipyridine...
The title mononuclear Cu(II) complex, [Cu(C(8)H(5)O(3))(2)(C(10)H(8)N(2))], is comprised of a Cu(II) cation, two 4-formyl-benzoate (L(-)) ligands and a 2,2'-bipyridine (bipy) ligand. The Cu(II) ion and bipy ligand lie on a crystallographic twofold rotation axis; the Cu(II) ion is coordinated by two N atoms from one bipy ligand and two O atoms from two different carboxyl-ate groups of two L(-) ligands, exhibiting effectively a distorted square-planar geometry. The complex mol-ecules are inter-linked to generate two-dimensional supra-molecular layers in the ab plane, formed by C-H⋯O hydrogen bonds, where the O acceptor is the O atom from the carboxyl-ate group not involved in coordination to the Cu(II) ion. The two-dimensional layers are stacked in a sequence via C-H⋯O hydrogen-bonding inter-actions where the formyl O atom acts as acceptor.
PubMed: 22904733
DOI: 10.1107/S1600536812031066 -
Acta Crystallographica. Section E,... Nov 2010The zwitterionic title compound, C(16)H(12)N(2)O(3), was obtained as a result of the condensation of 5-amino-salicylic acid and 1H-indole-3-carbaldehyde. The whole...
The zwitterionic title compound, C(16)H(12)N(2)O(3), was obtained as a result of the condensation of 5-amino-salicylic acid and 1H-indole-3-carbaldehyde. The whole mol-ecule is roughly planar: the 4-hy-droxy-anilinic group and the 1H-indole-3-carbaldehyde moieties are only slightly twisted, making a dihedral angle of 7.77 (11)°, whereas, the carboxyl-ate group makes a dihedral angle of 3.34 (45)° with the parent 4-hy-droxy-anilinic group. S(6) ring motifs are formed due to intra-molecular O-H⋯O hydrogen bonding. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds build up pseudo-rings with R(1) (2)(4), R(2) (1)(7) and R(2) (2)(14) ring motifs. These pseudo-dimers are further linked by N-H⋯O hydrogen bonds into a chain extending along [101]. C-H⋯π inter-actions also occur, along with offset π-π inter-actions between the anilinic phenyl and the heterocyclic five-membered rings with a centroid-centroid distance of 3.5716 (19) Å.
PubMed: 21589591
DOI: 10.1107/S1600536810048579 -
Acta Crystallographica. Section E,... Mar 2009The title compound, [Cu(2)(C(14)H(8)O(4))(2)(C(10)H(8)N(2))(2)], was obtained by solvothermal synthesis. The Cu(II) atom is coordinated by one chelating 2,2'-bipyridine...
The title compound, [Cu(2)(C(14)H(8)O(4))(2)(C(10)H(8)N(2))(2)], was obtained by solvothermal synthesis. The Cu(II) atom is coordinated by one chelating 2,2'-bipyridine ligand and two carboxyl groups from different biphenyl-2,2'-dicarboxyl-ate ligands, leading to a distorted octahedral environment. Each carboxyl-ate group makes one short Cu-O bond [1.9608 (14) and 1.9701 (14) Å] and one longer Cu-O contact [2.4338 (17) and 2.5541 (17) Å] to each Cu(II) atom. The biphenyl-2,2'-dicarboxyl-ate ligands bridge between Cu(II) atoms, forming a dinuclear complex around a crystallographic inversion centre.
PubMed: 21582355
DOI: 10.1107/S1600536809008976 -
Acta Crystallographica. Section E,... Jul 2008The title compound, [Mn(C(16)H(14)N(2)O(2))(C(7)H(4)NO(4))(H(2)O)], is a Jahn-Teller-distorted manganese(III) monomer with an octa-hedral geometry. The tetra-dentate...
The title compound, [Mn(C(16)H(14)N(2)O(2))(C(7)H(4)NO(4))(H(2)O)], is a Jahn-Teller-distorted manganese(III) monomer with an octa-hedral geometry. The tetra-dentate Schiff base accommodates the Mn(III) ion at the centre of a nearly planar square. The axial positions are occupied by a monodentate carboxyl-ate group and a water mol-ecule. Adjacent monomers inter-act through hydrogen bonding between the noncoordinated C=O group of the carboxyl-ate and the coordinated water mol-ecule to produce chains extending parallel to the b axis.
PubMed: 21203086
DOI: 10.1107/S1600536808019715 -
Acta Crystallographica. Section E,... Sep 2008In the title compound, [Mn(C(7)H(6)NO(4)S)(2)(H(2)O)(4)], the Mn atom, lying on an inversion center, exhibits a distorted octa-hedral coordination by six O atoms, two...
In the title compound, [Mn(C(7)H(6)NO(4)S)(2)(H(2)O)(4)], the Mn atom, lying on an inversion center, exhibits a distorted octa-hedral coordination by six O atoms, two from carboxyl-ate groups and four from water mol-ecules. The SO(2)NH(2) group is involved in a three dimensional polymeric hydrogen bonding network along with the water mol-ecules. π-Stacking inter-actions parallel to the c axis lead to a separation of 4.0050 (12) Å between the centroids of the benzene rings.
PubMed: 21201036
DOI: 10.1107/S1600536808029450 -
Acta Crystallographica. Section E,... Apr 2012The title compound, {[Co(3)(C(6)H(4)NO(2))(2)(C(8)H(3)NO(6))(2)(H(2)O)(2)]·4H(2)O}(n), exhibits a two-dimensional layer-like structure in which the Co(II) ions exhibit...
The title compound, {[Co(3)(C(6)H(4)NO(2))(2)(C(8)H(3)NO(6))(2)(H(2)O)(2)]·4H(2)O}(n), exhibits a two-dimensional layer-like structure in which the Co(II) ions exhibit two kinds of coordination geometries. One nearly octa-hedral Co(II) ion with crystallographic inversion symmetry is coordinated to six carboxyl-ate O atoms from four bridging 5-nitro-isophthalate (NIPH) ligands and two isonicotinate (IN) anions, while the other type of Co(II) ion binds with one N atom and one carboxyl-ate O atom from two IN anions, two carboxyl-ate O atoms from two different NIPH anions and one ligated water mol-ecule, displaying a distorted square-pyramidal coordination geometry. Three adjacent Co(II) ions are bridged by six carboxyl-ate groups from four NIPH ligands and two IN anions to form a linear trinuclear secondary building unit (SBU). Every trinuclear SBU is linked to its nearest neighbours in the ab plane, resulting in a two-dimensional layer-like structure perpendicular to the c axis. Along the a-axis direction neighbouring mol-ecules are connected through carboxyl-ate and pyridyl units of the IN anions, along the b axis through carboxyl-ate groups of the NIPH ligands. The H atoms of one free water mol-ecule are disordered in the crystal in a 1:1 ratio. Typical O-H⋯O hydrogen bonds are observed in the lattice, which include the following contacts: (a) between coordinated water mol-ecules and carboxyl-ate O atoms of the NIPH anions, (b) between lattice water mol-ecules and carboxyl-ate O atoms of the NIPH anions, and (c) between coordinated and lattice water mol-ecules. These inter-molecular hydrogen bonds connect the two-dimensional layers to form a three-dimensional supra-molecular structure.
PubMed: 22589823
DOI: 10.1107/S1600536812011269