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(4,9-Dimethyl-9H-carbazol-3-yl)methanol
(2014) Öncüoğlu, Serkan; Dilek, Nefise; Ergün, Yavuz; Hökelek, Tuncer
In the title compound, C15H15NO, the carbazole skeleton includes a methanol group at the 3-position. The indole ring system is almost planar [maximum deviation = 0.045 (2) Å]. In the crystal, O - H?O hydrogen bonds link the molecules into zigzag chains along the b-axis direction. There are weak C - H?? interactions within the chains and linking neighbouring chains forming sheets lying parallel to (001).
4-{[4-(dimethylamino)benzylidene]-amino}benzenesulfonamide
(International Union of Crystallography, 2014) Durgun, Mustafa; Türkmen, Hasan; Tunç, Tuncay; Hökelek, Tuncer
The title Schiff base compound, C15H17N 3O2S, is non-planar with a dihedral angle of 69.88 (4)° between the planes of the benzene rings. In the crystal, pairs of N-H?N hydrogen bonds, between the sulfonamide nitrogen-H atom and the azomethine N atom, link the molecules into inversion dimers, forming R 2 2(16) ring motifs. These dimers are linked by N-H?O hydrogen bonds, between the sulfonamide nitrogen-H atom and one sulfonamide O atom, forming sheets lying parallel to (100). Within the sheets there are weak parallel slipped ?-? interactions involving inversion-related benzenesulfonamide rings [centroid-centroid distance = 3.8800 (9) Å; normal distance = 3.4796 (6) Å; slippage = 1.717 Å].
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.
Catena-Poly[[aquabis(3-chlorobenzoato-K2 O,O')cadmium]-µ-N,N-diethylnicotinamide-K2 N 1:O]
(2013) Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoglu, Hacali; Hökelek, Tuncer
In the crystal of the title CdII polymeric complex, [Cd(C7H4ClO2)2(C10H14N2O)(H2O)] n , the CdII cation is chelated by two chlorobenzoate anions and coordinated by two N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted NO6 pentagonal-bipyramidal geometry. The CdII cations are bridged by the pyridine N atom and carbonyl O atom of the DENA ligand to form a polymeric chain running along the b axis. Intermolecular O - H?O hydrogen bonds between coordinating water molecules and carboxylate groups link adjacent chains into layers parallel to the bc plane. ?-? contacts between benzene rings [shortest centroid-centroid distance = 3.912 (2) Å] further stabilizes the crystal structure. In the molecule, weak C - H?O hydrogen bonds occur between the pyridine ring and carboxylate groups; the dihedral angles between the carboxylate groups and adjacent benzene rings are 4.6 (3) and 12.8 (3)°, while the benzene rings are oriented at a dihedral angle of 1.89 (13)°.
Catena-Poly[[aquabis(4-formylbenzoato-?2 O 1,O1?)cadmium]-?-pyrazine-?2 N:N?]
(Elsevier, 2014) Çaylak Delibaş, Nagihan; Çelik, Fatih; Özcelik, Nefise Dilek; Necefo?lu, Hacali; Hökelek, Tuncer
The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)] n , contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79(2):0.21(2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7(8)°. In the disordered FB anion, the corresponding angles are 15.6(10) and 11.4(11)° for rings B and B?, respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2(7), A and B? at 43.0(8)°. The pyrazine ring makes dihedral angles of 67.5(4), 89.6(7) and 86.2(7)°, respectively, with benzene rings A, B and B?. The pyrazine ligands bridge the CdII cations, forming polymeric chains running along the b-axis direction. In the crystal, O - Hwater Ocarboxylate hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C - Hpyrazine Oformyl hydrogen bonds, forming a three-dimensional network. ?-? interactions [centroid-centroid distances = 3.870(11)-3.951(5)Å] further stabilize the crystal structure. There is also a weak C - H? interaction present.
Catena-Poly[[aquabis(4-formylbenzoato-K 2 O 1 ,O 1' )cadmium]-µ-pyrazine-K 2 N:N']
(2014) Çelik, Fatih; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoglu, Hacali; Hökelek, Tuncer
The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)] n , contains two 4-formylbenzoate (FB) anions, one pyrazine molecule and one coordinating water molecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79(2):0.21(2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxylate group is twisted away from the attached benzene ring (A) by 22.7(8)°. In the disordered FB anion, the corresponding angles are 15.6(10) and 11.4(11)° for rings B and B', respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2(7), A and B' at 43.0(8)°. The pyrazine ring makes dihedral angles of 67.5(4), 89.6(7) and 86.2(7)°, respectively, with benzene rings A, B and B'. The pyrazine ligands bridge the Cd II cations, forming polymeric chains running along the b-axis direction. In the crystal, O - Hwater Ocarboxylate hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C - Hpyrazine Oformyl hydrogen bonds, forming a three-dimensional network. ?-? interactions [centroid-centroid distances = 3.870(11)-3.951(5)Å] further stabilize the crystal structure. There is also a weak C - H? interaction present. © Çelik et al. 2014.
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.
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.
Crystal structure of 4-({5-[(E)-(3,5-difluorophenyl)-diazenyl]-2-hydroxybenzylidene}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl
(INT Union Crystallography, 2015) Tatsız, Ramazan; Kasumov, Veli T.; Tunç, Tuncay; Hökelek, Tuncer
The asymmetric unit of the title compound, C22H25F2N4O2, contains two crystallographically independent molecules. In one molecule, the two benzene rings are oriented at a dihedral angle of 1.93 (10)degrees and in the other molecule the corresponding dihedral angle is 7.19 (9)degrees. The piperidine rings in the two molecules adopt a similar distorted chair conformation, and both have pseudomirror planes passing through the N-O bonds. An intramolecular O-H center dot center dot center dot N hydrogen bond between the hydroxy group and the imine N atom is observed in both molecules. In the crystal, weak C-H center dot center dot center dot O and C-H center dot center dot center dot F hydrogen bonds, enclosing R-2(2)(6) ring motifs, and weak pi-pi stacking interactions link the molecules into a three-dimensional supramolecular network, with centroid-to-centroid distances between the nearly parallel phenyl and benzene rings of adjacent molecules of 3.975 (2) and 3.782 (2) angstrom.
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.
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.
Crystal structure of diaquabis(4-tert-butylbenzoato?O)bis(nicotinamide-?N1)cobalt(II) dihydrate
(INT Union Crystallography, 2016) Aşkın, Gülçin Şefiye; Necefo?lu, Hacali; Özkaya, Safiye; Çelik, Raziye Çatak; Hökelek, Tuncer
The asymmetric unit of the mononuclear cobalt complex, [Co(C11H13O2)(2)(C6H6N2O)(2)(H2O)(2)]center dot 2H(2)O, contains one half of the complex molecule, one coordinating and one non-coordinating water molecule, one 4-tert-butylbenzoate (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 octahedral coordination completed by the two pyridine N atoms of the NA ligands at distances of 2.1638 (11) angstrom. The coordinating water molecules are hydrogen bonded to the carboxyl O atoms [O center dot center dot center dot O = 2.6230 (17) angstrom], enclosing an S(6) hydrogenbonding motif, while intermolecular O-H center dot center dot center dot O hydrogen bonds link two of the non-coordinating water molecules to the coordinating water molecules and NA anions. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 29.09 (10)degrees, while the benzene and pyridine rings are oriented at a dihedral angle of 88.53 (4)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, 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).
Crystal structure of diaquabis(N,N-diethylnicotinamide- kN1)bis(2,4,6-trimethylbenzoato-kO1)cobalt(II)
(INT Union Crystallography, 2016) Aş?ın, Gülçin Şefiye; Necefo?lu, Hacali; Özkaya, Safiye; Çelik, Raziye Çatak; Hökelek, Tuncer
The centrosymmetric molecule in the monomeric title cobalt complex, [Co(C10H11O2)(2) (C10H14N2O)(2)(H2O)(2)], contains two water molecules, two 2,4,6-trimethylbenzoate (TMB) ligands and two diethylnicotinamide (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 octahedral coordination sphere completed by two pyridine N atoms of the DENA ligands. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 84.2 (4)degrees, while the benzene and pyridine rings are oriented at a dihedral angle of 38.87 (10)degrees. The water molecules exhibit both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O-H center dot center dot center dot 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 center dot center dot center dot 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).
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.
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).
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.
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.
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.
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.
Di-µ-nicotinamide-?2 N 1: O;?2 O:N 1-bis[aquabis(3-chlorobenzoato- ?2 O,O')cadmium]
(2013) Bozkurt, Nihat; Özçelik, Nefise Dilek; Çaylak Delibaş, Nagihan; Necefo?lu, Hacali; Hökelek, Tuncer
In the centrosymmetric dinuclear title compound, [Cd2(C7H4ClO2)4(C6H6N2O) 2(H2O)2], the CdII atom is coordinated 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-chlorobenzoate ligands and one water molecule in an irregular geometry. The dihedral angles between the carboxylate 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)°. Intermolecular O - H...O, N - H...O and weak C - H...O hydrogen bonds link the molecules into a three-dimensional network. ?-? interactions, 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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