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 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 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 of zwitterionic 4-(ammoniomethyl)benzoate: a simple molecule giving rise to a complex supramolecular structure

2014 ◽  
Vol 70 (11) ◽  
pp. 385-388 ◽  
Author(s):  
Ana María Atria ◽  
Maria Teresa Garland ◽  
Ricardo Baggio
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Acidic Proton ◽  
Centroid Distance ◽  
Benzene Rings

The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammoniomethyl)benzoate zwitterion derived from 4-aminomethylbenzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N—H...O hydrogen bonds together with π–π stacking of the benzene rings [centroid–centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure.

scholarly journals Crystal structure of bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ2S,S′)nickelate(II)

2014 ◽  
Vol 70 (12) ◽  
pp. m395-m396
Author(s):  
Dong Zeng ◽  
Shui-Bin Yang ◽  
Zheng-Fang Tian
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Pyridinium Cation ◽  
Square Planar ◽  
Benzene Rings

The asymmetric unit of the title salt, (C12H11BrN)2[Ni(C4N2S2)2], consists of one 1-(4-bromobenzyl)pyridinium cation and one half of a complex [Ni(mnt)2]2−(mnt2−is the maleonitriledithiolate dianion). The Ni2+ion is located on an inversion centre and is coordinated by four S atoms from two mnt2−ligands, exhibiting a square-planar coordination environment. In the cation, the planes of the pyridinium and benzene rings make a dihedral angle of 69.86 (19)°. The cations and anions are alternately arranged in layers parallel to (001) and are held together by non-classical C—H...N hydrogen bonds.

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.

Poly[[[aqua(1,10-phenanthroline)cobalt(II)]-μ3-4-bromoisophthalato] monohydrate]

2006 ◽  
Vol 62 (4) ◽  
pp. m668-m670
Author(s):  
Xin-Gen Hu ◽  
Hong-Ping Xiao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Coordination Geometry ◽  
Carboxylate Groups ◽  
Phenanthroline Ligand

In the title compound, {[Co(C8H3BrO4)(C12H8N2)(H2O)]·H2O} n , each CoII ion is six-coordinated by three O atoms from three carboxylate groups of three 4-bromoisophthalate dianions, one water molecule, and two N atoms from a 1,10-phenanthroline ligand. The coordination geometry around the CoII cation is octahedral. Whereas the 1,10-phenanthroline ligand chelates to just one CoII cation, the 4-bromoisophthalate dianions are bonded to three CoII cations. The crystal structure is stabilized by several hydrogen bonds.

scholarly journals Crystal structure of (E)-N-{2-[2-(2-chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate

2015 ◽  
Vol 71 (7) ◽  
pp. 795-798 ◽  
Author(s):  
H. Purandara ◽  
Sabine Foro ◽  
B. Thimme Gowda
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Torsion Angle ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C17H16ClN3O2·H2O, an acylhydrazone derivative, contains a glycine moiety and two substituted benzene rings on either end of the chain. It crystallized as a monohydrate. The molecules adopt anEconformation with respect to the C=N double bond, as indicated by the N—N=C—C torsion angle of 179.38 (14)°. The molecule is twisted in such a way that the almost planar Car—C(=O)—N(H)—C(H2) and C(H2)—C(=O)N(H)—N=C—Car[r.m.s deviations = 0.009 and 0.025 Å, respectively] segments are inclined to on another by 77.36 (8)°, while the benzene rings are normal to one another, making a dihedral angle of 89.69 (9)°. In the crystal, the water molecule links three molecules through two O—H...O and one N—H...O hydrogen bonds. The molecules are linkedviapairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(14) ring motif. The dimers are linked by O—H...O hydrogen bonds, involving two molecules of water, forming chains along [100], enclosingR22(14) andR22(18) ring motifs. The chains are linked through C—H...O interactions, forming sheets parallel to (010). Within the sheets, there are C—H...π and parallel slipped π–π stacking interactions present [inter-centroid distance = 3.6458 (12) Å].

scholarly journals Crystal structure of tetrakis(μ-2,4,6-trimethylbenzoato-κ2O:O′)bis[(nicotinamide-κN1)copper(II)]

2015 ◽  
Vol 71 (8) ◽  
pp. 989-992
Author(s):  
Gülçin Şefiye Aşkın ◽  
Hacali Necefoğlu ◽  
Safiye Özkaya ◽  
Nefise Dilek ◽  
Tuncer Hökelek
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Minor Component ◽  
Dihedral Angles ◽  
Carboxylate Groups ◽  
Dimensional Network ◽  
Square Planar ◽  
Benzene Rings ◽  
A Minor

In the title binuclear CuIIcomplex, [Cu2(C10H11O2)4(C6H6N2O)2], the two CuIIcations [Cu...Cu = 2.5990 (5) Å] are bridged by four 2,4,6-trimethylbenzoate (TMB) anions. The four nearest O atoms around each CuIIcation 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) Å, respectively. The CuIIcations are displaced by −0.2045 (3) and 0.2029 (3) Å 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)°, while the planes of the pyridine rings are oriented at a dihedral angle of 11.28 (10)°. In the crystal, bifurcated N—H...O and weak C—H...O hydrogen bonds link the molecules, enclosingR22(8) andR44(8) ring motifs, into a three-dimensional network. The structure contains a solvent-accessible void of 72 Å3, 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).

scholarly journals Crystal structures of threeN-(arylsulfonyl)-4-fluorobenzamides

2016 ◽  
Vol 72 (4) ◽  
pp. 575-582 ◽  
Author(s):  
P. A. Suchetan ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
K. S. Srivishnu ◽  
G. M. Supriya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Benzene Rings ◽  
Independent Molecules

The crystal structures of threeN-arylsulfonyl-4-fluorobenzamides, namely 4-fluoro-N-(2-methylphenylsulfonyl)benzamide, C14H12FNO3S, (I),N-(2-chlorophenylsulfonyl)-4-fluorobenzamide, C13H9ClFNO3S, (II), andN-(4-chlorophenylsulfonyl)-4-fluorobenzamide monohydrate, C13H9ClFNO3S·H2O, (III), are described and compared with related structures. The asymmetric unit of (I) contains two independent molecules (AandB), while that of (II) contains just one molecule, and that of (III) contains a molecule of water in addition to one main molecule. The dihedral angle between the benzene rings is 82.83 (11)° in moleculeAand 85.01 (10)° in moleculeBof (I), compared to 89.91 (10)° in (II) and 81.82 (11)° in (III). The crystal structure of (I) features strong N—H...O hydrogen bonds between theAandBmolecules, resulting in anR44(16) tetrameric unit. These tetrameric units are connected into sheets in thebcplane by various C—H...O interactions, and adjacent sheets are further interlinkedviaC—H...πarylinteractions, forming a three-dimensional architecture. The crystal structure is further stabilized by πaryl–πaryland S=O...πarylinteractions. In the crystal of (II), molecules are connected intoR22(8) andR22(14) dimersviaN—H...O hydrogen bonds and C—H...O interactions, respectively; the dimers are further interconnectedviaa weak C=O...πarylinteraction, leading to the formation of chains along [1-10]. In the crystal of (III), N—H...O and O—H...O hydrogen bonds involving both the main molecule and the solvent water molecule results in the formation of sheets parallel to thebcplane. The sheets are further connected by C—H...O interactions and weak C—Cl...πaryl, C—F...πaryland S=O...πarylinteractions, forming a three-dimensional architecture.

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