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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H?N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths [1.257?(2) and 1.250?(2)?Å]. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

SUBMITTER: Kim NH

PROVIDER: S-EPMC2970343 | BioStudies | 2009-01-01T00:00:00Z

REPOSITORIES: biostudies

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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane dichloride hemihydrate.

Project description:In the title compound, C(10)H(26)N(4) (2+)·2Cl(-)·0.5H(2)O, the cyclam (1,4,8,11-tetra-azacyclo-tetra-decane) dication adopts an endodentate conformation which my be inflenced by intra-molecular N-H?N hydrogen bonding. In the crystal structure, the components are linked by N-H?Cl and O-H?Cl hydrogen bonds into chains along [100]. The water molecule is disordered over two sites in a 50:50 ratio.

2009-01-01 | S-EPMC2970031 | BioStudies

Butane-1,4-diammonium bis-(pyridine-2-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title compound, C(4)H(14)N(2) (2+)·2C(6)H(4)NO(2) (-)·H(2)O, consists of half of a doubly protonated tetra-methyl-enediammonium dication, a pyridine-2-carboxyl-ate anion and half of a solvent water mol-ecule; the dication is located on a centre of inversion and a twofold rotation axis passes through the O atom of the water mol-ecule. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

2009-01-01 | S-EPMC2970077 | BioStudies

1,4,8,11-Tetra-kis(carboxy-meth-yl)-5,5,7,12,12,14-hexa-methyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane dichloride dihydrate.

Project description:The title compound, C(24)H(46)N(4)O(8) (2+)·2Cl(-)·2H(2)O, was synthes-ized by the hydrolysis of tetra-ethyl 2,2',2'',2'''-(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-1,4,8,11-tetra-yl) tetra-acetate in hydro-chloric acid solution. The crystal structure of the title compound consists of a 14-membered C(10)N(4) centrosymmetric cationic macrocycle which inter-acts with the chloride ions and water mol-ecules of crystallization to give a three-dimensional hydrogen-bonded network.

2008-01-01 | S-EPMC2961112 | BioStudies

(2-Carboxy-benzoato-?O,O)(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-?N)nickel(II) perchlorate monohydrate.

Project description:The title compound, [Ni(C(8)H(5)O(4))(C(16)H(36)N(4))]ClO(4)·H(2)O, has the Ni(II) atom in a distorted octa-hedral geometry, surrounded by coordination by four N atoms of the 5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane ligand in a folded configuration, and two carboxyl-ate O atoms of the 2-carboxy-benzoate ligand in cis positions. The complex cation, the disordered perchlorate anion [occupancies 0.639?(8):0.361?(8)] and uncoordinated water mol-ecules engage in N-H?O and O-H?O hydrogen bonding, forming a layer structure parallel to (010).

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2,2'-Diamino-4,4'-bi-1,3-thia-zolium bis-(3-nitro-benzoate).

Project description:In the title salt, C(6)H(8)N(4)S(2) (2+)·2C(7)H(4)NO(4) (-), the diprotonated diamino-bithia-zole dication is located on an inversion center. The carboxyl-ate group of the anion is twisted with respect to the benzene ring, with a dihedral angle of 13.6?(4)°. N-H?O hydrogen bonds involving the amino and ammonium groups of the dication and the carboxyl-ate functionality of the anion generate supra-molecular chains in the crystal.

2009-01-01 | S-EPMC2968686 | BioStudies

Propane-1,3-diaminium bis-(pyridine-4-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title compound, C(3)H(12)N(2) (2+)·2C(6)H(4)NO(2) (-)·H(2)O, consists of half of a doubly protonated propane-1,3-diammonium dication, a pyridine-4-carboxyl-ate anion and half of a solvent water mol-ecule; the dication and the solvent water are located on a twofold rotation axis which passes through the central C atom of the dication and the water O atom. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths. In the crystal, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

1000-01-01 | S-EPMC3200944 | BioStudies

catena-Poly[[[bis-[4-(1H-1,3,7,8-tetra-azacyclo-penta-[l]phenanthren-2-yl)-phenol-?N,N]lead(II)]-?-4,4'-oxy-dibenzoato-?O,O':O''] dihydrate].

Project description:The carboxyl-ate dianion in the title compound, [Pb(C(14)H(8)O(5))(C(19)H(12)N(4)O)(2)]·2H(2)O, uses one carboxyl-ate group to O,O'-chelate a bis-[4-(1H-1,3,7,8-tetra-azacyclo-penta-[l]phen-anthren-2-yl)phenol]-chelated Pb(II) atom and uses its other carboxyl-ate group to bind to another Pb(II) atom in an irregular monodentate manner. The Pb(II) atom exists in an undefined seven-coordinate geometry in the chain structure; the lone pair is stereochemically active. Adjacent chains are linked by inter-molecular O-H?N, N-H?O and O-H?O hydrogen bonds that involve the uncoordinated water mol-ecules to form a three-dimensional network.

1000-01-01 | S-EPMC2961154 | BioStudies

(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra-azacyclo-tetra-deca-4,11-diene-?N,N,N,N)(thio-cyanato-?S)nickel(II) perchlorate monohydrate.

Project description:In the title compound, [Ni(SCN)(C(16)H(32)N(4))]ClO(4)·H(2)O, the Ni(II) ion is coordinated by the four N atoms of the tetra-azacyclo-tetra-deca-4,11-diene macrocyclic ligand and by the S atom of a thio-cyanate anion. The perchlorate anion is rotationally disordered around one Cl-O bond between two orientations; the occupancies refined to 0.61?(4) and 0.39?(4). Inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds link two cations, two anions and two solvent water mol-ecules into a centrosymmetric cluster. The crystal packing is further stabilized by weak inter-molecular C-H?O hydrogen bonds.

2009-01-01 | S-EPMC2969755 | BioStudies

(11,13-Dimethyl-1,4,7,10-tetra-azacyclo-trideca-10,13-dienato)copper(II) per-chlorate.

Project description:The title complex, [Cu(C(11)H(21)N(4))]ClO(4), comprises [Cu(II)(L)](+) (L = 11,13-dimethyl-1,4,7,10-tetra-azacyclo-trideca-10,12-dien-ate) cations and a perchlorate anion. The Cu atom is located on a twofold crystallographic symmetry axis and is coordinated by four N atoms in a slightly distorted square-planar geometry. Inter-molecular N-H?O hydrogen bonds are present.

2009-01-01 | S-EPMC2968270 | BioStudies

5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazo-niacyclo-tetra-deca-4,11-diene dichloride trihydrate.

Project description:In the title compound, C(16)H(34)N(4) (2+)·2Cl(-)·3H(2)O, the two protonated N atoms in the macrocyclic ring of the dication are located at diagonally opposite positions. There are two intramolecular N-H?N hydrogen bonds in the cation. The crystal structure features O-H?Cl, O-H?O, C-H?Cl and N-H?Cl hydrogen bonds.

1000-01-01 | S-EPMC3344587 | BioStudies

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