scholarly journals Crystal structure ofcatena-poly[[aquabis(4-formylbenzoato)-κ2O1,O1′;κO1-zinc]-μ-pyrazine-κ2N:N′]

2015 ◽  
Vol 71 (4) ◽  
pp. 402-405
Author(s):  
Gülçin Şefiye Aşkın ◽  
Fatih Çelik ◽  
Nefise Dilek ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Polymeric Compound ◽  
Crystal Water ◽  
Pyrazine Ring ◽  
Carboxylate Groups ◽  
Polymeric Chains ◽  
Benzene Rings ◽  
Monodentate Ligands

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 (BandE) by 12.1 (2) and 9.2 (2)°, respectively. In the disordered FB anions, the corresponding angles are 14.1 (1) and 4.0 (2)° for benzene ringsAandD, respectively. Benzene ringsAandBare oriented at a dihedral angle of 45.7 (1)°,DandEat 23.2 (1)°. Pyrazine ringCmakes dihedral angles of 85.6 (1) and 72.7 (1)°, respectively, with benzene ringsAandB, and pyrazine ringFmakes dihedral angles of 87.0 (1) and 81.3 (1)° with benzene ringsDandE, respectively. The pyrazine ligands bridge the ZnIIcations, forming polymeric chains running parallel to theb-axis direction. Medium-strength intramolecular O—H...O hydrogen bonds link the water molecules to the carboxylate O atoms. In the crystal, water–carboxylate O—H...O hydrogen bonds link adjacent chains into layers parallel to thebcplane. The layers are linkedviaweak pyrazine–formyl C—H...O and formyl–carboxylate C—H...O hydrogen bonds. π–π contacts between the benzene rings, with centroid-to-centroid distances of 3.7765 (16), 3.7905 (15) and 3.8231 (16) Å, may further stabilize the structure. There are also weak C—H...π interactions present.

scholarly journals Crystal structure ofcatena-poly[[[diaquabis(2,4,6-trimethylbenzoato-κO)cobalt(II)]-μ-aqua-κ2O:O] dihydrate]

2017 ◽  
Vol 73 (5) ◽  
pp. 708-712 ◽  
Author(s):  
Tuncer Hökelek ◽  
Nurcan Akduran ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Water Molecules ◽  
Polymeric Compound ◽  
Coordination Environment ◽  
One Dimensional ◽  
Carboxylate Groups ◽  
Polymeric Chains ◽  
Title One

The asymmetric unit of the title one-dimensional polymeric compound, {[Co(C10H11O2)2(H2O)3]·2H2O}n, contains one CoIIcation situated on a centre of inversion, one-half of a coordinating water molecule, one 2,4,6-trimethylbenzoate (TMB) anion together with one coordinating and one non-coordinating water molecule; the TMB anion acts as a monodentate ligand. In the anion, the carboxylate group is twisted away from the attached benzene ring by 84.9 (2)°. The CoIIatom is coordinated by two TMB anions and two water molecules in the basal plane, while another water molecule bridges the CoIIatoms in the axial directions, forming polymeric chains running along [001]. The coordination environment for the CoIIcation is a slightly distorted octahedron. The coordinating and bridging water molecules link to the carboxylate groupsviaintra- and intermolecular O—H...O hydrogen bonds, enclosingS(6) ring motifs, while the coordinating, bridging and non-coordinating water molecules link to the carboxylate groups and the coordinating water molecules link to the non-coordinating water moleculesviaO—H...O hydrogen bonds, enclosingR22(8) andR33(8) ring motifs. Weak C—H...O and C—H...π interactions may further stabilize the crystal structure.

scholarly journals Crystal structure of poly[diaquabis(μ5-benzene-1,3-dicarboxylato)(N,N-dimethylformamide)cadmium(II)disodium(I)]

2017 ◽  
Vol 73 (11) ◽  
pp. 1599-1602 ◽  
Author(s):  
Matimon Sangsawang ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Benzene Rings ◽  
Coordinated Water ◽  
Coordinate Geometry

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]nor [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaIheterobimetallic coordination polymer. The asymmetric unit consists of one CdIIatom, two NaIatoms, two 1,3-bdc ligands, two coordinated water molecules and one coordinated DMF molecule. The CdIIatom exhibits a seven-coordinate geometry, while the NaIatoms can be considered to be pentacoordinate. The metal ions and their symmetry-related equivalents are connectedviachelating–bridging carboxylate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H...O hydrogen bonds involving the coordinated water molecules and the 1,3-bdc carboxylate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks.

scholarly journals Crystal structure ofcatena-poly[[aquabis(4-cyanobenzoato-κO)copper(II)]-μ-N,N-diethylnicotinamide-κ2N1:O]

2016 ◽  
Vol 72 (8) ◽  
pp. 1183-1186 ◽  
Author(s):  
Nurcan Akduran ◽  
Hacali Necefoğlu ◽  
Ömer Aydoğdu ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Cyano Group ◽  
Polymeric Compound ◽  
Carboxylate Groups ◽  
Square Planar ◽  
Benzene Rings ◽  
C And N ◽  
Polymeric Coordination

The asymmetric unit of the title polymeric compound, [Cu(C8H4NO2)2(C10H14N2O)(H2O)]n, contains one CuIIatom, one coordinating water molecule, two 4-cyanobenzoate (CB) ligands and one coordinatingN,N-diethylnicotinamide (DENA) molecule. The DENA ligand acts as a bis-monodentate ligand, while the CB anions are monodentate. Two O atoms of the CB ligands, one O atom of the water molecule and the pyridine N atom of the DENA ligand form a slightly distorted square-planar arrangement around the CuIIatom which is completed to a square-pyramidal coordination by the apically placed O atom of the DENA ligand, with a Cu—O distance of 2.4303 (15) Å. In the two CB anions, the carboxylate groups are twisted relative to the attached benzene rings by 2.19 (12) and 3.87 (15)°, while the benzene rings are oriented at a dihedral angle of 5.52 (8)°. The DENA ligands bridge adjacent Cu2+ions, forming polymeric coordination chains running along thebaxis. In the crystal, strong water–carboxylate O—H...O hydrogen bonds link adjacent chains into layers parallel to (10-1) and weak C—H...O hydrogen bonds further stabilize the crystal structure. The cyano group C and N atoms of one of the CB ligands are disordered over two sets of sites with equal occupancies.

scholarly journals (μ-Dihydrogen pyrazine-2,3,5,6-tetracarboxylato-κ6O2,N1,O6;O3,N4,O5)bis(diaqualithium) monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. m172-m172 ◽  
Author(s):  
Wojciech Starosta ◽  
Janusz Leciejewicz
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Crystal Water ◽  
Rotation Axes ◽  
Trigonal Bipyramidal ◽  
Carboxylate Groups ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Network Of Hydrogen Bonds ◽  
Distorted Trigonal Bipyramidal

The structure of the title compound, [Li2(C8H2N2O8)(H2O)4]·H2O, is composed of dinuclear molecules in which the ligand bridges two symmetry-related LiIions, each coordinated also by two water O atoms, in anO,N,O′-manner. The Li and N atoms occupy special positions on twofold rotation axes, whereas a crystal water molecule is located at the intersection of three twofold rotation axes. The LiIcation shows a distorted trigonal–bipyramidal coordination. Two carboxylate groups remain protonated and form short interligand hydrogen bonds. The molecules are held together by a network of hydrogen bonds in which the coordinating and solvation water molecules act as donors and carboxylate O atoms as acceptors, forming a three-dimensional architecture.

scholarly journals 3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Sanae Lahmidi ◽  
El Mokhtar Essassi ◽  
Mohammed Benchidmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Dihedral Angles ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Salt Hydrate ◽  
Π Interactions ◽  
Benzene Rings ◽  
The Mean

The crystal of the title salt hydrate, C2H6N5+·C7H4NO4−·2H2O, is built up from a 3,5-diamino-4H-1,2,4-triazol-1-ium cation linked to a 4-nitrobenzoate anion and to two water molecules through strong hydrogen bonds. The triazolyl ring is virtually planar, with the maximum deviation from the mean plane being 0.003 (1) Å. Small twists are noted in the anion with the dihedral angles between the ring and carboxylate and nitro groups being 7.82 (13) and 9.10 (15)°, respectively. In the crystal, molecules are linked by N—H...O, N—H...N, O—H...O and C—H...O interactions, forming layers parallel to (-101). The sheets are linked by O—H...O hydrogen bonds and π–π interactions between triazole and benzene rings [inter-centroid separation = 3.4967 (8) Å] to form a three-dimensional structure.

scholarly journals catena-Poly[[aquabis(4-formylbenzoato-κ2O1,O1′)cadmium]-μ-pyrazine-κ2N:N′]

2014 ◽  
Vol 70 (2) ◽  
pp. m37-m38 ◽  
Author(s):  
Fatih Çelik ◽  
Nefise Dilek ◽  
Nagihan Çaylak Delibaş ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Carboxylate Group ◽  
Bidentate Ligands ◽  
Dimensional Network ◽  
Polymeric Chains ◽  
Benzene Rings

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 ringsBandB′, respectively. Benzene ringsAandBare oriented at a dihedral angle of 24.2 (7),AandB′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene ringsA,BandB′. The pyrazine ligands bridge the CdIIcations, forming polymeric chains running along theb-axis direction. In the crystal, O—Hwater... Ocarboxylatehydrogen bonds link adjacent chains into layers parallel to thebcplane. These layers are linkedviaC—Hpyrazine... Oformylhydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H...π interaction present.

scholarly journals Crystal structure of triaqua(4-cyanobenzoato-κ2O,O′)(nicotinamide-κN1)zinc 4-cyanobenzoate

2015 ◽  
Vol 71 (6) ◽  
pp. 684-686 ◽  
Author(s):  
Gülçin Şefiye Aşkın ◽  
Hacali Necefoğlu ◽  
Gamze Yılmaz Nayir ◽  
Raziye Çatak Çelik ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Complex Cation ◽  
Water Molecules ◽  
Carboxylate Groups ◽  
Square Planar ◽  
Distorted Octahedral ◽  
Benzene Rings ◽  
Additional Water ◽  
Molecular Components

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 ZnIIatom in the cation is coordinated by one 4-cyanobenzoate ligand, one nicotinamide (NA) ligand and three water molecules, the CNB anion thereby coordinating in a bidentateO,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 ZnIIatom 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)°. Intermolecular O—H...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...O, O—H...O and C—H...O hydrogen bonds that link the molecular components, enclosingR22(12),R33(8) andR33(9) ring motifs and forming layers parallel to (001). π–π contacts between benzene rings [centroid-to-centroid distances = 3.791 (1) and 3.882 (1) Å] may further stabilize the crystal structure.

scholarly journals 2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1H-imidazole monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. o1599-o1600 ◽  
Author(s):  
Natesan Srinivasan ◽  
Syed Rafee Ahamed Rizwana Begum ◽  
Ramu Hema ◽  
Balasubramanian Sridhar ◽  
Azhagan Ganapathi Anitha
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Imidazole Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C18H16F2N2·H2O, contains two independent molecules (AandB), and two independent water molecules of crystallization. In moleculeA, the imidazole ring makes dihedral angles of 47.46 (7) and 60.98 (6)° with the 2,4-difluorophenyl and methylphenyl rings, respectively. The corresponding angles in moleculeBare 45.85 (7) and 62.78 (7)°, respectively. The dihedral angle between the two benzene rings is 64.98 (7)° in moleculeAand 65.53 (7)° in moleculeB. In the crystal, the two independent molecules are linked by O—H...N and O—H...O hydrogen bonds, forming chains propagating along [100]. These chains are linkedviaC—H...F hydrogen bonds, forming slab-like two-dimensional networks lying parallel to (001).

scholarly journals catena-Poly[[diaquabis(4-formylbenzoato-κO1)nickel(II)]-μ-pyrazine-κ2N:N′]

2014 ◽  
Vol 70 (2) ◽  
pp. m65-m66 ◽  
Author(s):  
Fatih Çelik ◽  
Nefise Dilek ◽  
Nagihan Çaylak Delibaş ◽  
Hacali Necefoğlu ◽  
Tuncer Hökelek
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Polymeric Compound ◽  
Acta Cryst ◽  
Crystal Water ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Polymeric Chains ◽  
Water Ligands

In the title polymeric compound, [Ni(C8H5O3)2(C4H4N2)(H2O)2]n, the NiIIatom 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 NiIIcations, forming polymeric chains running along theb-axis direction. Intramolecular O—H...O hydrogen bonds link the water ligands to the carboxylate O atoms. In the crystal, water–water O—H...O hydrogen bonds link adjacent chains into layers parallel to thebcplane. Pyrazine–formyl C—H...O hydrogen bonds link the layers, forming a three-dimensional network. There are also weak C—H...π interactions present. The title compound is isotypic with the copper(II) complex [Çeliket al.(2014a).Acta Cryst. E70, m4–m5].

scholarly journals 2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tricarboxybenzoate monohydrate

2013 ◽  
Vol 69 (12) ◽  
pp. o1782-o1783 ◽  
Author(s):  
Kai-Long Zhong
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Carboxylate Group ◽  
Two Dimensional ◽  
Hydrated Salt ◽  
Carboxylate Groups ◽  
Dimensional Network ◽  
The Mean

In the preparation of the title hydrated salt, C14H13N2+·C10H5O8−·H2O, a proton has been transfered to the 2,9-dimethyl-1,10-phenanthrolinium cation, forming a 2,4,5-tricarboxybenzoate anion. In the anion, the mean planes of the protonated carboxylate groups form dihedral angles of 11.0 (5), 4.4 (5) and 80.3 (4)° with the benzene ring to which they are attached. The mean plane of the deprotonated carboxylate group forms a dihedral angle of 10.6 (5)° with the benzene ring. In the crystal, the anions are involved in carboxylic acid O—H...Ocarboxylhydrogen bonds, generating a two-dimensional network parallel to (001) containingR44(28) andR44(32) motifs. The 2,9-dimethyl-1,10-phenanthrolinium cations and water molecules reside between the anion layers and are connected to the anionsviaN—H...Owaterand Owater—H...Ocarboxylhydrogen bonds. An intramolecular O—H...O hydrogen bond is also observed in the anion.

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