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    Aquabis(3-chlorobenzoato-?O)bis(N,N-diethylnicotinamide-?N) copper(II)
    (2013) Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
    The title compound, [Cu(C7H4ClO2)2(C10H14N2O)2(H2O)], has twofold symmetry with the CuII cation and the O atom of the coordinating water molecule located on the axis. The CuII cation is coordinated by two carboxylate O atoms of chlorobenzoate (CB) anions, two N atoms of N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted N2O3 square-pyramidal geometry. The benzene and pyridine rings are oriented at a dihedral angle of 82.51 (6)°. In the anionic ligand, the carboxylate group is twisted away from the attached benzene ring by 12.85 (11)°. In the crystal, O - H?O hydrogen bonds between the coordinating water molecule and the carboxyl group link the complex molecules into supramolecular chains running along the c-axis direction.
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    Catena-Poly[[diaquabis(4-formylbenzoato-KO 1)copper(II)]- µ-pyrazine-K2 N:N']
    (2014) Çelik, Fatih; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
    In the title polymeric compound, [Cu(C8H5O 3)2(C4H4N2)(H2O) 2]n , the CuII atom is located on a twofold rotation axis and has a slightly distorted octahedral coordination sphere. In the equatorial plane, it is coordinated by two carboxylate O atoms of two symmetry-related monodentate formylbenzoate anions and by two N atoms of the bridging pyrazine ligand, which is bisected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water molecules. In the formylbenzoate anion, the carboxylate group is twisted away from the attached benzene ring by 6.2(2)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 68.91(8)°. The pyrazine ligands bridge the Cu II cations, forming polymeric chains running along the b-axis direction. Strong intramolecular O-H?O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, O-Hwater?Owater hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via C-Hpyrazine?Oformyl hydrogen bonds, forming a three-dimensional network. There are also weak C-H?? interactions present.
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    Catena-Poly[[diaquabis(4-formylbenzoato-KO1)nickel(II)]- µ-pyrazine-K2 N:N']
    (2014) Çelik, Fatih; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
    In the title polymeric compound, [Ni(C8H5O3)2(C4H4N2)(H2O)2] n , the NiII atom is located on a twofold rotation axis and has a slightly distorted octahedral coordination sphere. In the equatorial plane, it is coordinated by two carboxylate O atoms of two symmetry-related monodentate formylbenzoate anions and by two N atoms of the bridging pyrazine ligand, which is bisected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water molecules. In the formylbenzoate anion, the carboxylate group is twisted away from the attached benzene ring by 7.0(6)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 66.2(3)°. The pyrazine ligands bridge the NiII cations, forming polymeric chains running along the b-axis direction. Intramolecular O - HO hydrogen bonds link the water ligands to the carboxylate O atoms. In the crystal, water-water O - HO hydrogen bonds link adjacent chains into layers parallel to the bc plane. Pyrazine-formyl C - HO hydrogen bonds link the layers, forming a three-dimensional network. There are also weak C - H? interactions present. The title compound is isotypic with the copper(II) complex [Çelik et al. (2014a). Acta Cryst. E70, m4-m5]. © Çelik et al. 2014.
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    Crystal structure of catena-poly[[aquabis(4-formyl-benzoato)-?2O1,O1?; ?O1 -zinc]-?-pyrazine-?2N: N?]
    (International Union of Crystallography, 2015) Aşkın, Gülçin Şefiye; Çelik, Fatih; Dilek Özçelik, Nefise; Necefoğlu, Hacali; Hökelek, Tuncer
    The asymmetric unit of the title polymeric compound, [Zn(C8H5O3)(2)(C4H4N2)(H2O)](n), contains two molecular units. Each unit comprises two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; 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 carboxylate groups are twisted away from the attached benzene rings (B and E) by 12.1 (2) and 9.2 (2)degrees, respectively. In the disordered FB anions, the corresponding angles are 14.1 (1) and 4.0 (2)degrees for benzene rings A and D, respectively. Benzene rings A and B are oriented at a dihedral angle of 45.7 (1)degrees, D and E at 23.2 (1)degrees. Pyrazine ring C makes dihedral angles of 85.6 (1) and 72.7 (1)degrees, respectively, with benzene rings A and B, and pyrazine ring F makes dihedral angles of 87.0 (1) and 81.3 (1)degrees 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. Mediumstrength intramolecular O-H center dot center dot center dot O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, water-carboxylate O-H center dot center dot center dot O hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via weak pyrazine-formyl C-H center dot center dot center dot O and formyl-carboxylate C-H center dot center dot center dot O hydrogen bonds. pi-pi contacts between the benzene rings, with centroid-to-centroid distances of 3.7765 (16), 3.7905 (15) and 3.8231 (16) angstrom, may further stabilize the structure. There are also weak C-H center dot center dot center dot pi interactions present.
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    Crystal structure of catena-poly[[diaquabis(4-formylbenzoato-?O1) cobalt(II)]-?-pyrazine-?2N: N?]
    (INT Union Crystallography, 2015) Aşkın, Gülçin Sefiye; Çelik, Fatih; Dilek Özçelik, Nefise; Necefoğlu, Hacali; Hökelek, Tuncer; Weil, Matthias
    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 octahedral coordination sphere. In the equatorial plane, it is coordinated by two carboxylate O atoms of two symmetry-related monodentate formylbenzoate anions and by two N atoms of two bridging pyrazine ligands. The latter are bisected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water molecules. In the formylbenzoate anion, the carboxylate group is twisted away from the attached benzene ring by 7.50 (8)degrees, while the benzene and pyrazine rings are oriented at a dihedral angle of 64.90 (4)degrees. The pyrazine ligands bridge the Co-II cations, forming linear chains running along the b-axis direction. Strong intramolecular O-H center dot center dot center dot O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, weak O-H-water center dot center dot center dot O-water hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via C-H-pyrazine center dot center dot center dot O-formyl hydrogen bonds, forming a three-dimensional network. There are also weak C-H center dot center dot center dot pi interactions present.
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    Crystal structure of poly[bis(?-nicotinamide-?2N1:O) bis(?-4-nitrobenzoato-?2O1:O1?) zinc]
    (INT Union Crystallography, 2015) Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Tonbul, Ali Murat; Dilek Özçelik, Nefise; Hökelek, Tuncer; Stöeckli-Evans, Helen Margaret
    The asymmetric unit of the title coordination polymer, [Zn(C7H4NO4)(2)(C6H6N2O)(2)](n), contains two 4-nitrobenzoate (NB) anions and two nicotinamide (NA) ligands. The Zn-II atom has a slightly distorted octahedral coordination sphere. In the equatorial plane, it is coordinated by three carboxylate 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 carboxylate groups are twisted away from the attached benzene rings by 13.8 (2) and 13.4 (2)degrees, while the benzene rings are oriented at a dihedral angle of 11.5 (2)degrees. The dihedral angle between the NA rings is 10.3 (1)degrees. 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 center dot center dot center dot 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) over bar). The layers are linked via a number of C-H center dot center dot center dot O hydrogen bonds, forming a three-dimensional network.
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    Crystal structure of tetrakis(?-2,4,6-trimethyl-benzoato-?2O:O')bis[(nicotinamide-?n1)copper(II)]
    (INT Union Crystallography, 2015) Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Özkaya, Safiye; Dilek Özçelik, Nefise; Hökelek, Tuncer
    In the title binuclear Cu-II complex, [Cu-2(C10H11O2)(4)(C6H6N2O)(2)], the two Cu-II cations [Cu center dot center dot center dot Cu = 2.5990 (5) angstrom] are bridged by four 2,4,6-trimethylbenzoate (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 molecules at distances of 2.164 (2) and 2.165 (2) angstrom, respectively. The Cu-II cations are displaced by -0.2045 (3) and 0.2029 (3) angstrom from the corresponding planes formed by the nearest four O atoms. In the molecule, the dihedral angles between the planes of the benzene rings and the adjacent carboxylate groups are 80.6 (2), 51.4 (2), 24.4 (2) and 32.5 (2)degrees, while the planes of the pyridine rings are oriented at a dihedral angle of 11.28 (10)degrees. In the crystal, bifurcated N-H center dot center dot center dot O and weak C-H center dot center dot center dot O hydrogen bonds link the molecules, 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 72 angstrom(3), but there is no solvent molecule located within this void. The crystal studied was an inversion twin refined with a minor component of 0.488 (8).
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    Crystal structure of trans-diaquabis(4-cyanobenzoato-?O)bis(nicotinamide-?N 1)cobalt(II)
    (International Union of Crystallography, 2015) Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Nayır, Gamze Yılmaz; Çelik, Raziye Çatak; Hökelek, Tuncer
    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-cyanobenzoate (CNB) anions, two nicotinamide (NA) ligands and two water molecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxylate group and the adjacent benzene ring is 22.11 (15)degrees, while the pyridine and benzene rings are oriented at a dihedral angle of 89.98 (5)degrees. In the crystal, intermolecular N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds link the molecules, enclosing R-2(2)(8) and R-4(4)(8) ring motifs, forming layers parallel to (100). The layers are linked via C-H center dot center dot center dot O and C-H center dot center dot center dot N hydrogen bonds, resulting in a three-dimensional network. A weak C-H center dot center dot center dot pi interaction is also observed.
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    Crystal structure of trans-diaquabis(nicotinamide-?N 1)bis(4-nitrobenzoato-?O)manganese(II)
    (International Union of Crystallography, 2016) Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Tonbul, Ali Murat; Dilek Özçelik, Nefise; Hökelek, Tuncer
    The asymmetric unit of the title compound, [Mn(C7H4NO4)(2)(C6H6N2O)(2)(H2O)(2)], contains one Mn-II atom, one 4-nitrobenzoate (NB) anion, one nicotinamide (NA) ligand and one water molecule; 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 octahedral geometry. The water molecules are hydrogen bonded to the carboxylate O atoms. The dihedral angle between the carboxylate group and the adjacent benzene ring is 24.4 (3)degrees, while the benzene and pyridine rings are oriented at a dihedral angle of 86.63 (11)degrees. In the crystal, O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds link the molecules, forming a layer parallel to the ab plane. The layers are further linked via weak C-H center dot center dot center dot O hydrogen bonds, a pi-pi stacking interaction [centroid-centroid distance = 3.868 (2) angstrom] and a weak C-H center dot center dot center dot pi interaction, resulting in a three-dimensional network.
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    Crystal structure of triaqua(4-cyanobenzoato-?2O,O')(nicotinamide-?N1)zinc 4-cyanobenzoate
    (International Union of Crystallography, 2015) Aşkın, Gülcin Çefiye; Necefoğlu, Hacali; Nayır, Gamze Yılmaz; Çelik, Raziye Çatak; Hökelek, Tuncer
    The asymmetric unit of the title salt, [Zn(C8H4NO2)(C6H6N2O)(H2O)(3)](C8H4NO2), contains one complex cation and one 4-cyanobenzoate (CNB) counter-anion. The Zn II atom in the cation is coordinated by one 4cyanobenzoate ligand, one nicotinamide (NA) ligand and three water molecules, the CNB anion thereby coordinating in a bidentate O, O'-mode through the carboxylate 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 octahedral coordination sphere of the Zn II atom is completed by the two O atoms of additional water molecules in the axial positions. The dihedral angles between the planar carboxylate groups and the adjacent benzene rings in the two anions are 10.25 (10) and 5.89 (14) degrees. Intermolecular O-H center dot center dot center dot O hydrogen bonds link two of the coordinating water molecules to two free CNB anions. In the crystal, further hydrogen-bonding interactions are present, namely N-H center dot center dot center dot O, O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds that link the molecular components, enclosing R-2(2) (12), R-3(3) (8) and R3 3 (9) ring motifs and forming layers parallel to (001). pi-pi contacts between benzene rings [centroid-to-centroid distances = 3.791 (1) and 3.882 (1) angstrom] may further stabilize the crystal structure.
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    Cu(II) and Ni(II) 4-cyanobenzoate complexes with nicotinamide: Synthesis, spectral, structural and optical characterization and thermal behavior
    (Elsevier Science Bv., 2017) Özbek, Füreya Elif; Sertçelik, Mustafa; Yüksek, Mustafa; Necefoğlu, Hacali; Çelik, Raziye Çatak; Nayır, Gamze Yılmaz; Hökelek, Tuncer
    Two new copper(II) and nickel(II) complexes [M(NC-C6H4COO)2(C6H6N2O)(2)(H20)(2)] (where M:Cu and Ni) have been synthesized and characterized by elemental analysis, FT-IR and UV Vis spectroscopy, spectroscopic ellipsometer (SE), X-ray crystallography, thermal analysis and molar conductivity. X-ray measurements showed that both of the complexes crystallized in triclinic system with the space group P-1. The isostructure complexes have distorted octahedral geometry around the metal atom center. In both of the crystal structures, the metal atoms are coordinated by two nitrogen atoms from two different nicotinamide ligands, two carboxyl oxygen atoms from two different 4-cyanobenzoate anions and two oxygen atoms from two different water molecules. From the linear absorption spectra and spectroscopic ellipsometer measurements, it was observed that these complexes showed different optical behaviors.