ABSTRACT
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 2.0311â (16) and 2.076â (2)â 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 2.2066â (19)â Å in the axial positions. In the crystal, mol-ecules are linked via inter-molecular N-Hâ¯O and O-Hâ¯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 Hâ¯H (58.4%), Hâ¯C/Câ¯H (20.3%) and Hâ¯O/Oâ¯H (18.3%) inter-actions.
ABSTRACT
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 2.1638â (11)â Å. The coordinating water mol-ecules are hydrogen bonded to the carboxyl O atoms [O ⯠O = 2.6230â (17)â Å], enclosing an S(6) hydrogen-bonding motif, while inter-molecular O-Hâ¯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 29.09â (10)°, while the benzene and pyridine rings are oriented at a dihedral angle of 88.53â (4)°. In the crystal, O-Hâ¯O and N-Hâ¯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 0.631â (5):0.369â (5).
ABSTRACT
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 84.2â (4)°, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87â (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-Hâ¯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-Hâ¯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 0.490â (13):0.510â (13).
ABSTRACT
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 24.4â (3)°, while the benzene and pyridine rings are oriented at a dihedral angle of 86.63â (11)°. In the crystal, O-Hâ¯O and N-Hâ¯O hydrogen bonds link the mol-ecules, forming a layer parallel to the ab plane. The layers are further linked via weak C-Hâ¯O hydrogen bonds, a π-π stacking inter-action [centroid-centroid distance = 3.868â (2)â Å] and a weak C-Hâ¯π inter-action, resulting in a three-dimensional network.
ABSTRACT
In the title binuclear Cu(II) complex, [Cu2(C10H11O2)4(C6H6N2O)2], the two Cu(II) cations [Cuâ¯Cu = 2.5990â (5)â Å] are bridged by four 2,4,6-tri-methyl-benzoate (TMB) anions. The four nearest O atoms around each Cu(II) cation form distorted square-planar arrangements and the distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide mol-ecules at distances of 2.164â (2) and 2.165â (2)â Å, respectively. The Cu(II) cations are displaced by -0.2045â (3) and 0.2029â (3)â Å from the corresponding planes formed by the nearest four O atoms. In the mol-ecule, the dihedral angles between the planes of the benzene rings and the adjacent carboxyl-ate groups are 80.6â (2), 51.4â (2), 24.4â (2) and 32.5â (2)°, while the planes of the pyridine rings are oriented at a dihedral angle of 11.28â (10)°. In the crystal, bifurcated N-Hâ¯O and weak C-Hâ¯O hydrogen bonds link the mol-ecules, enclosing R 2 (2)(8) and R 4 (4)(8) ring motifs, into a three-dimensional network. The structure contains a solvent-accessible void of 72â Å(3), but there is no solvent mol-ecule located within this void. The crystal studied was an inversion twin refined with a minor component of 0.488â (8).
ABSTRACT
In the title polymeric compound, [Co(C8H5O3)2(C4H4N2)(H2O)2] n , the Co(II) atom is located on a twofold rotation axis and has a slightly distorted octa-hedral coordination sphere. In the equatorial plane, it is coordinated by two carboxyl-ate O atoms of two symmetry-related monodentate formyl-benzoate anions and by two N atoms of two bridging pyrazine ligands. The latter are bis-ected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water mol-ecules. In the formyl-benzoate anion, the carboxyl-ate group is twisted away from the attached benzene ring by 7.50â (8)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 64.90â (4)°. The pyrazine ligands bridge the Co(II) cations, forming linear chains running along the b-axis direction. Strong intra-molecular O-Hâ¯O hydrogen bonds link the water mol-ecules to the carboxyl-ate O atoms. In the crystal, weak O-Hwaterâ¯Owater hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via C-Hpyrazineâ¯Oform-yl hydrogen bonds, forming a three-dimensional network. There are also weak C-Hâ¯π inter-actions present.
ABSTRACT
The asymmetric unit of the title polymeric compound, [Zn(C8H5O3)2(C4H4N2)(H2O)] n , contains two mol-ecular units. Each unit comprises two 4-formyl-benzoate (FB) anions, one pyrazine mol-ecule and one coordinating water mol-ecule; the FB anions act either as bidentate or as monodentate ligands. The O atoms of the bidentately coordinating FB anions are disordered over two positions, and they were refined with fixed occupancy ratios of 0.75:0.25 and 0.70:0.30, respectively. In the ordered monodentately coordinating FB anions, the carboxyl-ate groups are twisted away from the attached benzene rings (B and E) by 12.1â (2) and 9.2â (2)°, respectively. In the disordered FB anions, the corresponding angles are 14.1â (1) and 4.0â (2)° for benzene rings A and D, respectively. Benzene rings A and B are oriented at a dihedral angle of 45.7â (1)°, D and E at 23.2â (1)°. Pyrazine ring C makes dihedral angles of 85.6â (1) and 72.7â (1)°, respectively, with benzene rings A and B, and pyrazine ring F makes dihedral angles of 87.0â (1) and 81.3â (1)° with benzene rings D and E, respectively. The pyrazine ligands bridge the Zn(II) cations, forming polymeric chains running parallel to the b-axis direction. Medium-strength intra-molecular O-Hâ¯O hydrogen bonds link the water mol-ecules to the carboxyl-ate O atoms. In the crystal, water-carboxyl-ate O-Hâ¯O hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via weak pyrazine-formyl C-Hâ¯O and form-yl-carboxyl-ate C-Hâ¯O hydrogen bonds. π-π contacts between the benzene rings, with centroid-to-centroid distances of 3.7765â (16), 3.7905â (15) and 3.8231â (16)â Å, may further stabilize the structure. There are also weak C-Hâ¯π inter-actions present.
ABSTRACT
The asymmetric unit of the title salt, [Zn(C8H4NO2)(C6H6N2O)(H2O)3](C8H4NO2), contains one complex cation and one 4-cyano-benzoate (CNB) counter-anion. The Zn(II) atom in the cation is coordinated by one 4-cyano-benzoate ligand, one nicotinamide (NA) ligand and three water mol-ecules, the CNB anion thereby coordinating in a bidentate O,O'-mode through the carboxyl-ate group. The latter, together with one water O atom and the N atom of the NA ligand, form a distorted square-planar arrangement, while the considerably distorted octa-hedral coordination sphere of the Zn(II) atom is completed by the two O atoms of additional water mol-ecules in the axial positions. The dihedral angles between the planar carboxyl-ate groups and the adjacent benzene rings in the two anions are 10.25â (10) and 5.89â (14)°. Inter-molecular O-Hâ¯O hydrogen bonds link two of the coordinating water mol-ecules to two free CNB anions. In the crystal, further hydrogen-bonding inter-actions are present, namely N-Hâ¯O, O-Hâ¯O and C-Hâ¯O hydrogen bonds that link the mol-ecular components, enclosing R 2 (2)(12), R 3 (3)(8) and R 3 (3)(9) ring motifs and forming layers parallel to (001). π-π contacts between benzene rings [centroid-to-centroid distances = 3.791â (1) and 3.882â (1)â Å] may further stabilize the crystal structure.
ABSTRACT
The asymmetric unit of the title coordination polymer, [Zn(C7H4NO4)2(C6H6N2O)2] n , contains two 4-nitro-benzoate (NB) anions and two nicotinamide (NA) ligands. The Zn(II) atom has a slightly distorted octa-hedral coordination sphere. In the equatorial plane, it is coordinated by three carboxyl-ate O atoms of the NB anions and one O atom of one of the two NA ligands. The axial positions are occupied by the pyridine N atoms of the two NA ligands. In the two NB anions, the carboxyl-ate groups are twisted away from the attached benzene rings by 13.8â (2) and 13.4â (2)°, while the benzene rings are oriented at a dihedral angle of 11.5â (2)°. The dihedral angle between the NA rings is 10.3â (1)°. Only one of the two NB anions and one of the two NA ligands bridge adjacent Zn(II) ions through eight- and twelve-membered rings, respectively, forming polymeric chains running along the a-axis direction. In the crystal, N-H ⯠O hydrogen bonds link adjacent chains, enclosing R(16), R 2 (2)(20) and R 6 (6)(16) ring motifs, forming layers parallel to (01-1). The layers are linked via a number of C-Hâ¯O hydrogen bonds, forming a three-dimensional network.
ABSTRACT
In the title complex, [Co(C8H4NO2)2(C6H6N2O)2(H2O)2], the Co(II) atom is located on an inversion centre and is coordinated by two 4-cyano-benzoate (CNB) 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 sphere 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 22.11â (15)°, while the pyridine and benzene rings are oriented at a dihedral angle of 89.98â (5)°. In the crystal, inter-molecular N-Hâ¯O and O-Hâ¯O hydrogen bonds link the mol-ecules, enclosing R 2 (2)(8) and R 4 (4)(8) ring motifs, forming layers parallel to (100). The layers are linked via C-Hâ¯O and C-Hâ¯N hydrogen bonds, resulting in a three-dimensional network. A weak C-Hâ¯π inter-action is also observed.