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Bis(?-4-methyl-benzoato)-?(3) O,O':O;?(3) O:O,O'-bis-[aqua-(4-methyl-benzoato-?(2) O,O')(nicotinamide-?N (1))cadmium].

ABSTRACT: In the dinuclear centrosymmetric title compound, [Cd2(C8H7O2)4(C6H6N2O)2(H2O)2], the Cd(II) ion is chelated by two carboxyl-ate groups from 4-methyl-benzoate anions, and is further coordinated by one nicotinamide and one water mol-ecule; a carboxyl-ate O atom from an adjacent 4-methyl-benzoate anion bridges to the Cd(II) ion, completing the irregular coordination sphere of the seven ligand atoms. In the crystal, inter-molecular O-H?O, N-H?O and weak C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The methyl-benzene moiety of one bridging 4-methyl-benzoate anion is disordered over two orientations of equal occupancy.

SUBMITTER: Dincel O

PROVIDER: S-EPMC3588758 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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Bis(μ-4-methyl-benzoato)-κ(3) O,O':O;κ(3) O:O,O'-bis-[aqua-(4-methyl-benzoato-κ(2) O,O')(nicotinamide-κN (1))cadmium].

Dincel Oznur O Tercan Barış B Cimen Efdal E Necefoğlu Hacali H Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

In the dinuclear centrosymmetric title compound, [Cd2(C8H7O2)4(C6H6N2O)2(H2O)2], the Cd(II) ion is chelated by two carboxyl-ate groups from 4-methyl-benzoate anions, and is further coordinated by one nicotinamide and one water mol-ecule; a carboxyl-ate O atom from an adjacent 4-methyl-benzoate anion bridges to the Cd(II) ion, completing the irregular coordination sphere of the seven ligand atoms. In the crystal, inter-molecular O-H⋯O, N-H⋯O and weak C-H⋯O hydrogen bonds link the mol-ecules into ...[more]

PMID: 23468723

Similar Datasets

Bis[?-4-(methyl-amino)-benzoato]-?O,O':O;?O:O,O'-bis-{aqua-[4-(methyl-amino)-benzoato-?O,O'](nicotinamide-?N)cadmium(II)}.

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Aqua-bis(1H-imidazole-?N)bis-(4-methyl-benzoato-?O,O')cadmium(II).

Project description:In the title compound, [Cd(C(8)H(7)O(2))(2)(C(3)H(4)N(2))(2)(H(2)O)], the Cd(II) atom is coordinated by four carboxyl-ate O atoms from two bidentate chelating 4-methyl-benzoate ligands, two N atoms from two imidazole ligands and one water mol-ecule in a distorted penta-gonal bipyramidal geometry. Inter-molecular O-H?O hydrogen bonds between the coordinated water mol-ecule and the carboxyl-ate O atoms of 4-methyl-benzoate lead to an infinite chain. These chains are further self-assembled into a two-dimensional layer through N-H?O hydrogen bonds between the imidazole ligands and carboxyl-ate groups. One of the imidazole ligands is disordered over two positions with site-occupancy factors of 0.737?(4) and 0.263?(4).

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Bis(?-4-methyl-benzoato-?O:O')bis-[aqua-(4-methyl-benzoato-?O,O')zinc(II)]-bis-(?-4-methyl-benzoato-?O:O')bis-[(4-methyl-benzoato-?O)(nicotinamide-?N)zinc(II)]-water (1/1/2).

Project description:The crystal structure of the title compound, [Zn(2)(C(8)H(7)O(2))(4)(H(2)O)(2)]·[Zn(2)(C(8)H(7)O(2))(4)(C(6)H(6)N(2)O)(2)]·2H(2)O, consists of two kinds of dinuclear Zn(II) complexes (complex A and complex B) and uncoordinated water mol-ecules. In complex A, [Zn(2)(C(8)H(7)O(2))(4)(H(2)O)(2)], each Zn cation is chelated by a 4-methyl-benzoate (PMB) anion and coordinated by a water mol-ecule, and is further bridged by two PMB anions in a trigonal-bipyramidal geometry. In complex B, [Zn(2)(C(8)H(7)O(2))(4)(C(6)H(6)N(2)O)(2)], each Zn(II) cation is coordinated by a monodentate PMB anion and one nicotinamide (NA) ligand, and is further bridged by two PMB anions in a tetra-hedral geometry. Weak intra-mol-ecular ?-? stacking between adjacent benzene rings is observed in complex B, the centroid-centroid distance being 3.710?(2)?Å. Extensive O-H?O and N-H?O hydrogen bonding and weak C-H?O hydrogen bonding is present in the crystal structure. The crystal studied was a racemic twin; the minor twin component refined to 38%.

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Aqua-bis-(4-fluoro-benzoato-?O)bis-(nicotinamide-?N)copper(II) nicotinamide hemisolvate trihydrate.

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| S-EPMC3254320 | biostudies-literature

Bis[?-4-(dimethyl-amino)-benzoato]-?O,O':O;?O:O,O'-bis-{aqua-[4-(dimethyl-amino)-benzoato-?O,O'](nicotinamide-?N)cadmium(II)}.

Project description:In the centrosymmetric dimeric Cd(II) title compound, [Cd(2)(C(9)H(10)NO(2))(4)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], each seven-coordin-ated Cd(II) atom is chelated by the carboxyl-ate groups of the two 4-(dimethyl-amino)-benzoate (DMAB) anions; the two monomeric units are bridged through the two O atoms of the two carboxyl groups. In the crystal structure, inter-molecular O-H?O, N-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. ?-? contacts between the pyridine rings [centroid-centroid distance = 3.974?(1)?Å] may further stabilize the structure. Weak C-H?? inter-actions are also observed.

| S-EPMC3007006 | biostudies-literature

Di-?-nicotinamide-?(2) N (1):O;?(2) O:N (1)-bis-[aqua-bis-(3-chloro-benzoato-?(2) O,O')cadmium].

Project description:In the centrosymmetric dinuclear title compound, [Cd2(C7H4ClO2)4(C6H6N2O)2(H2O)2], the Cd(II) atom is coord-inated by one N atom from one bridging nicotinamide ligand and one O atom from another symmetry-related bridging nicotinamide ligand, four O atoms from two 3-chloro-benzoate ligands and one water mol-ecule in an irregular geometry. The dihedral angles between the carboxyl-ate groups and the adjacent benzene rings are 6.98?(12) and 2.42?(13)°, while the benzene rings are oriented at a dihedral angle of 4.33?(6)°. Inter-molecular O-H?O, N-H?O and weak C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. ?-? inter-actions, indicated by short centroid-centroid distances [3.892?(1)?Å between the pyridine rings and 3.683?(1)?Å between the benzene rings] further stabilize the structure.

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catena-Poly[[(4-methyl-benzoato-κO)manganese(II)]-μ-aqua-bis-(μ-4-methyl-benzoato-κO:O')[(4-methyl-benzoato-κO)manganese(II)]-bis-(μ-N,N-diethyl-nicotinamide)-κN:O;O:N].

Project description:The asymmetric unit of the title complex, [Mn(2)(C(8)H(7)O(2))(4)(C(10)H(14)N(2)O)(2)(H(2)O)](n), contains two crystallographically independent units. In each one, the Mn(II) ions are bridged by two 4-methyl-benzoate (PMB) ligands and one water mol-ecule. In the crystal structure, each Mn(II) ion is coordinated by three PMB ligands, one water mol-ecule and two symmetry-related N,N-diethyl-nicotinamide (DENA) ligands. Symmetry-related Mn(II) ions are bridged by the N and O atoms of symmetry-related DENA ligands, forming polymeric chains parallel to [100]. The coord-ination environmnts for the Mn(II) ions are slightly distorted octa-hedral. Intra-molecular O-H⋯O hydrogen bonds link bridging water mol-ecules to the carboxyl-ate O atoms of a neigh-boring polymeric chain. In the crystal structure, π-π contacts between benzene rings [centroid-centroid distance = 3.562 (1) Å] and weak C-H⋯π inter-actions are also observed.

| S-EPMC3006929 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-?N1)bis-(2,4,6-tri-methyl-benzoato-?2O,O')cadmium(II).

Project description:The asymmetric unit of the title complex, [Cd(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex mol-ecule, with the CdII cation and the coordinated water O atom residing on a twofold rotation axis. The CdII cation is coordinated in a bidentate manner to the carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and to the water O atom at distances of 2.297?(2), 2.527?(2) and 2.306?(3)?Å to form a distorted penta-gonal arrangement, while the distorted penta-gonal-bipyramidal coordin-ation sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.371?(3)?Å in the axial positions. In the crystal, mol-ecules are linked via inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds with R22(12), R33(8), R33(14), R33(16), R33(20), R33(22), R44(22), R55(16), R66(16) and R66(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are H?H (56.9%), H?C/C?H (21.3%) and H?O/O?H (19.0%) inter-actions.

| S-EPMC5956347 | biostudies-other

Bis[4-(methyl-amino)benzoato-?O]bis-(nicotinamide-?N)zinc(II).

Project description:The title zinc complex, [Zn(C(8)H(8)NO(2))(2)(C(6)H(6)N(2)O)(2)], is composed of two monodentate 4-(methyl-amino)benzoate and two monodentate nicotinamide ligands. The coordination around the Zn atom is distorted tetra-hedral. The dihedral angles between the two benzene rings and the two pyridine rings are 78.30?(6) and 68.86?(5)°. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into an infinite three-dimensional network.

| S-EPMC2968013 | biostudies-literature

Diaqua-bis(4-methyl-benzoato-?O)bis-(nicotinamide-?N)nickel(II).

Project description:The title Ni(II) complex, [Ni(C(8)H(7)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Ni atom located on an inversion center. The mol-ecule contains two 4-methyl-benzoate (PMB) and two nicotinamide (NA) ligands and two coordinated water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl-ate group and the adjacent benzene ring is 26.15?(10)°, while the pyridine and benzene rings are oriented at a dihedral angle of 87.81?(4)°. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The ?-? contact between the benzene rings [centroid-centroid distance = 3.896?(1)?Å] may further stabilize the crystal structure. A weak C-H?? inter-action involving the pyridine ring also occurs.

| S-EPMC2984063 | biostudies-literature

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