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Crystal structure and Hirshfeld surface analysis of di-aqua-bis-(N,N-di-ethyl-nicotinamide-κN1)bis-(2,4,6-tri-methyl-benzoato-κO)manganese(II).

ABSTRACT: In the title centrosymmetric complex, [Mn(C10H11O2)2(C10H14N2O)2(H2O)2], the MnII cation is located on an inversion centre. The four O atoms form a slightly distorted square-planar arrangement around the MnII cation, and the distorted octa-hedral coordination is completed by two pyridine N atoms at distances of 2.3289 (15) Å. The dihedral angle between the planar carboxyl-ate group and the adjacent benzene ring is 87.73 (16)°, while the benzene and pyridine rings are oriented at a dihedral angle of 43.03 (8)°. In the crystal, the water mol-ecules are involved in both intra-molecular (to the non-coordinating carboxyl-ate O atom) and inter-molecular (to the amide carbonyl O atom) O-H⋯O hydrogen bonds. The latter lead to the formation of layers parallel to (100). These layers are further linked via weak C-H⋯O hydrogen bonds, resulting in a three-dimensional supra-molecular network. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (70.0%), H⋯O/O⋯H (15.5%) and H⋯C/C⋯H (14.0%) inter-actions. One of the ethyl groups of the di-ethyl-nicotinamide ligand is disordered over two sets of sites, with an occupancy ratio of 0.282 (10):0.718 (10).

SUBMITTER: Hokelek T

PROVIDER: S-EPMC5946959 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of di-aqua-bis-(N,N-di-ethyl-nicotinamide-κN (1))bis-(2,4,6-tri-methyl-benzoato-κO (1))cobalt(II).

Project description:The centrosymmetric mol-ecule in the monomeric title cobalt complex, [Co(C10H11O2)2(C10H14N2O)2(H2O)2], contains two water mol-ecules, two 2,4,6-tri-methyl-benzoate (TMB) ligands and two di-ethyl-nicotinamide (DENA) ligands. All ligands coordinate to the Co(II) atom in a monodentate fashion. The four O atoms around the Co(II) atom form a slightly distorted square-planar arrangement, with the distorted octa-hedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxyl-ate group and the adjacent benzene ring is 84.2 (4)°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10)°. The water mol-ecules exhibit both intra-molecular (to the non-coordinating carboxyl-ate O atom) and inter-molecular (to the amide carbonyl O atom) O-H⋯O hydrogen bonds. The latter lead to the formation of layers parallel to (100), enclosing R 4 (4)(32) ring motifs. These layers are further linked via weak C-H⋯O hydrogen bonds, resulting in a three-dimensional network. One of the two ethyl groups of the DENA ligand is disordered over two sets of sites with an occupancy ratio of 0.490 (13):0.510 (13).

| S-EPMC4910347 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κN1)bis-(2,4,6-tri-methyl-benzoato-κ2O,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-literature

Crystal structure of catena-poly[[[di-aqua-bis-(2,4,6-tri-methyl-benzoato-κO)cobalt(II)]-μ-aqua-κ2O:O] dihydrate].

Project description:The asymmetric unit of the title one-dimensional polymeric compound, {[Co(C10H11O2)2(H2O)3]·2H2O} n , contains one CoII cation situated on a centre of inversion, one-half of a coordinating water mol-ecule, one 2,4,6-tri-methyl-benzoate (TMB) anion together with one coordinating and one non-coordinating water mol-ecule; the TMB anion acts as a monodentate ligand. In the anion, the carboxyl-ate group is twisted away from the attached benzene ring by 84.9 (2)°. The CoII atom is coordinated by two TMB anions and two water mol-ecules in the basal plane, while another water mol-ecule bridges the CoII atoms in the axial directions, forming polymeric chains running along [001]. The coordination environment for the CoII cation is a slightly distorted octa-hedron. The coordinating and bridging water mol-ecules link to the carboxyl-ate groups via intra- and inter-molecular O-H⋯O hydrogen bonds, enclosing S(6) ring motifs, while the coordinating, bridging and non-coordinating water mol-ecules link to the carboxyl-ate groups and the coordinating water mol-ecules link to the non-coordinating water mol-ecules via O-H⋯O hydrogen bonds, enclosing R22(8) and R33(8) ring motifs. Weak C-H⋯O and C-H⋯π inter-actions may further stabilize the crystal structure.

| S-EPMC5418789 | biostudies-literature

Di-aqua-bis-(3-chloro-benzoato-κO)bis-(nicotinamide-κN (1))cobalt(II).

Project description:In the title complex, [Co(C7H4ClO2)2(C6H6N2O)2(H2O)2], the Co(II) atom is located on an inversion center and is coordinated by two 3-chloro-benzoate (CB) anions, two nicotinamide (NA) ligands and two water mol-ecules. The four O atoms in the equatorial plane 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 9.14 (9)°, while the pyridine and benzene rings are oriented at a dihedral angle of 82.18 (8)°. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional network lying parallel to (101). π-π stacking between parallel pyridine rings of adjacent mol-ecules [centroid-centroid distance = 3.7765 (8) Å] further stabilizes the crystal structure.

| S-EPMC3684906 | biostudies-literature

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

Project description:The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex mol-ecule, and the ZnII cation and the water O atom lie on a twofold rotation axis. The ZnII cation is coordinated by two carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and by the water O atom at distances of 2.0311?(16) and 2.076?(2)?Å to form a slightly distorted trigonal-planar arrangement, while the distorted trigonal-bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.2066?(19)?Å in the axial positions. In the crystal, mol-ecules are linked via inter-molecular N-H?O and O-H?O hydrogen bonds with R22(12), R33(10) and R33(16) ring motifs, forming a double-column structure running along the c-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (58.4%), H?C/C?H (20.3%) and H?O/O?H (18.3%) inter-actions.

| S-EPMC5588578 | biostudies-literature

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

Di-μ-benzoato-κO,O':O';κO:O,O'-bis[aqua-bis-(benzoato-κO,O')(dimethylformamide-κO)europium(III)].

Project description:The title dimeric complex, [Eu(2)(C(7)H(5)O(2))(6)(C(3)H(7)NO)(2)(H(2)O)(2)], is centrosymmetric, implying that pairs of equivalent Eu(3+) ions and ligands lie trans to each other and that the two Eu(3+) ions have exactly the same coordination environment. Each Eu(3+) ion is nine-coordinated by two bidentate benzoate ligands, two bridging tridentate chelating benzoate ligands, and one dimethylformamide and one water molecule. The coordination polyhedron of each Eu(3+) ion can be described with a distorted monocapped square-anti-prismatic geometry. The mol-ecular structure is stabilized by intra- and inter-molecular hydrogen bonds between the water mol-ecules and benzoate O atoms.

| S-EPMC3246994 | biostudies-literature

Di-?-nicotinamide-?N:O;?O:N-bis-[aqua-bis-(4-bromo-benzoato)-?O;?O,O'-manganese(II)].

Project description:In the centrosymmetric dinuclear title compound, [Mn(2)(C(7)H(4)BrO(2))(4)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], the Mn(II) atom is coordinated by one N atom from one bridging nicotinamide ligand and one O atom from another symmetry-related bridging nicotinamide ligand, three O atoms from two 4-bromo-benzoate ligands and one water mol-ecule in a distorted octa-hedral geometry. The dihedral angles between the carboxyl-ate groups and the adjacent benzene rings are 10.89?(16) and 8.4?(2)°, while the benzene rings are oriented at a dihedral angle of 6.09?(13)°. 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 [3.845?(2)?Å between the benzene rings, 3.650?(2)?Å between the pyridine rings and 3.700?(3)?Å between the benzene and pyridine rings] further stabilize the structure.

| S-EPMC3212190 | biostudies-literature

Crystal structure of trans-di-aqua-bis-(nicotinamide-?N (1))bis-(4-nitro-benzoato-?O)manganese(II).

Project description:The asymmetric unit of the title compound, [Mn(C7H4NO4)2(C6H6N2O)2(H2O)2], contains one Mn(II) atom, one 4-nitro-benzoate (NB) anion, one nicotinamide (NA) ligand and one water mol-ecule; NA and NB each act as a monodentate ligand. The Mn(II) atom, lying on an inversion centre, is coordinated by four O atoms and two pyridine N atoms in a distorted octa-hedral geometry. The water mol-ecules are hydrogen bonded to the carboxyl-ate O atoms. The dihedral angle between the carboxyl-ate group and the adjacent benzene ring is 24.4?(3)°, while the benzene and pyridine rings are oriented at a dihedral angle of 86.63?(11)°. In the crystal, O-H?O and N-H?O hydrogen bonds link the mol-ecules, forming a layer parallel to the ab plane. The layers are further linked via weak C-H?O hydrogen bonds, a ?-? stacking inter-action [centroid-centroid distance = 3.868?(2)?Å] and a weak C-H?? inter-action, resulting in a three-dimensional network.

| S-EPMC4908509 | biostudies-literature

Crystal structure of di-aqua-bis-(4-tert-butyl-benzoato-κO)bis-(nicotinamide-κN (1))cobalt(II) dihydrate.

Project description:The asymmetric unit of the mononuclear cobalt complex, [Co(C11H13O2)2(C6H6N2O)2(H2O)2]·2H2O, contains one half of the complex mol-ecule, one coordinating and one non-coordinating water mol-ecule, one 4-tert-butyl-benzoate (TBB) ligand and one nicotinamide (NA) ligand; the Co atom lies on an inversion centre. All ligands coordinating to the Co atom are monodentate. The four nearest O atoms around the Co atom form a slightly distorted square-planar arrangement, with the distorted octa-hedral coordination completed by the two pyridine N atoms of the NA ligands at distances of 2.1638 (11) Å. The coordinating water mol-ecules are hydrogen bonded to the carboxyl O atoms [O ⋯ O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while inter-molecular O-H⋯O hydrogen bonds link two of the non-coordinating water mol-ecules to the coordinating water mol-ecules and NA anions. The dihedral angle between the planar carboxyl-ate group and the adjacent benzene ring is 29.09 (10)°, while the benzene and pyridine rings are oriented at a dihedral angle of 88.53 (4)°. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, enclosing R 2 (2)(8), R 2 (2)(10) and R 4 (4)(12) ring motifs, forming layers parallel to (001). The C and H atoms of the tert-butyl group of the TBB ligand are disordered over two sets of sites with an occupancy ratio of 0.631 (5):0.369 (5).

| S-EPMC4992899 | biostudies-literature

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