Hydrated metal(II) complexes of N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding

2004 ◽  
Vol 60 (1) ◽  
pp. 46-64 ◽  
Author(s):  
M. Luz Godino Salido ◽  
Paloma Arranz Mascarós ◽  
Rafaél López Garzón ◽  
M. Dolores Gutiérrez Valero ◽  
John N. Low ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Space Group ◽  
One Dimensional ◽  
Rotation Axes ◽  
Group 2 ◽  
Simple Chain ◽  
A Chain

Nine hydrated complexes of Group 2 (alkaline earth) cations with organic ligands which are N-substituted amino acids containing the 6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl group have been structurally characterized. The octahydrated calcium glycinate complex, where the six-coordinate Ca cation lies on an inversion centre in the space group P\bar 1, forms a finite (zero-dimensional) complex. The hexahydrated barium glycinate complex contains eight-coordinate Ba and it is isostructural with the known Sr analogue, and its one-dimensional coordination polymer takes the form of a simple chain. The octahydrated calcium and strontium threonine complexes are isostructural, with eight-coordinate cations lying on twofold rotation axes in the space group C2: the one-dimensional coordination polymers take the form of a chain of spiro-fused rings and a similar chain of spiro-fused rings is found in the heptahydrated barium serine complex, although here the ten-coordinate cation lies in a general position. In the tetrahydrated strontium and barium glycylglycinate complexes, the eight-coordinate cations lie on twofold rotation axes in the space group C2/c, but in the Sr complex the coordination polymer is a chain of spiro-fused rings, while in the Ba complex the coordination polymer forms deeply puckered sheets. There are two types of Ca site in the hexahydrated calcium valine complex: one is eight coordinate and gives rise to a two-dimensional coordination polymer, while the other is seven coordinate forming a finite, zero-dimensional coordination complex. In the heptahydrated barium methionine complex, the coordination polymer is three dimensional. In all of the complexes, the coordination aggregates are further linked by an extensive series of hydrogen bonds.

Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I...O interactions and aromatic π...π stacking interactions

2001 ◽  
Vol 58 (1) ◽  
pp. 94-108 ◽  
Author(s):  
Craig J. Kelly ◽  
Janet M. S. Skakle ◽  
James L. Wardell ◽  
Solange M. S. V. Wardell ◽  
John N. Low ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Space Group ◽  
Rotation Axes ◽  
Π Stacking ◽  
Structural Database ◽  
A Chain

Molecules of N-(4′-iodophenylsulfonyl)-4-nitroaniline, 4-O2NC6H4NHSO2C6H4I-4′ (1), are linked by three-centre I...O2N interactions into chains and these chains are linked into a three-dimensional framework by C—H...O hydrogen bonds. In the isomeric N-(4′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4NHSO2C6H4NO2-4′ (2), the chains generated by the I...O2N interactions are again linked into a three-dimensional framework by C—H...O hydrogen bonds. Molecules of N,N-bis(3′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4N(SO2C6H4NO2-3′)2 (3), lie across twofold rotation axes in space group C2/c and they are linked into chains by paired I...O=S interactions: these chains are linked into sheets by a C—H...O hydrogen bond, and the sheets are linked into a three-dimensional framework by aromatic π...π stacking interactions. In N-(4′-iodophenylsulfonyl)-3-nitroaniline, 3-O2NC6H4NHSO2C6H4I-4′ (4), there are R^2_2(8) rings formed by hard N—H...O=S hydrogen bonds and R^2_2(24) rings formed by two-centre I...nitro interactions, which together generate a chain of fused rings: the combination of a C—H...O hydrogen bond and aromatic π...π stacking interactions links the chains into sheets. Molecules of N-(4′-iodophenylsulfonyl)-4-methyl-2-nitroaniline, 4-CH3-2-O2NC6H3NHSO2C6H4I-4′ (5), are linked by N—H...O=S and C—H...O(nitro) hydrogen bonds into a chain containing alternating R^2_2(8) and R^2_2(10) rings, but there are no I...O interactions of either type. There are two molecules in the asymmetric unit of N-(4′-iodophenylsulfonyl)-2-nitroaniline, 2-O2NC6H4NHSO2C6H4I-4′ (6), and the combination of an I...O=S interaction and a hard N—H...O(nitro) hydrogen bond links the two types of molecule to form a cyclic, centrosymmetric four-component aggregate. C—H...O hydrogen bonds link these four-molecule aggregates to form a molecular ladder. Comparisons are made with structures retrieved from the Cambridge Structural Database.

Two- and three-dimensional coordination polymers based on zinc(II) and furan-2,5-dicarboxylic acid: structure variation due to metal-to-linker ratio

2018 ◽  
Vol 74 (12) ◽  
pp. 1719-1724 ◽  
Author(s):  
Yimin Mao ◽  
Peter Y. Zavalij
Keyword(s):  
Dicarboxylic Acid ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Molar Ratio ◽  
Monoclinic Space Group ◽  
Structure Variation ◽  
Space Group ◽  
Hydrogen Bonding Pattern ◽  
Solvent Molecules ◽  
A Chain

Two ZnII-based coordination polymers (CPs) were synthesized by the hydrothermal method, using Zn(NO3)2·6H2O and furan-2,5-dicarboxylic acid (FDCA) in dimethylformamide (DMF) solvent, at 95 °C. Poly[tetrakis(dimethylazanium) [tetrakis(μ2-furan-2,5-dicarboxylato-κ2 O 2:O 5)dizinc(II)]], {(C2H8N)4[Zn2(C6H2O5)4]} n or {[DMA]4[ZnII 2(FDC)4]} n (DMA = dimethylazanium and FDC = furan-2,5-dicarboxylate), (1), was obtained with a 1:1 molar ratio of ZnII and FDCA. It crystallized in the monoclinic space group C2/c. Coordinated by ZnII ions, FDC2− ligands form 21 double-stranded helices propagating along the b axis. The helices are interconnected and extend laterally in the a direction, forming a two-dimensional (2D) sheet-like network. The 2D sheets are stacked along the c direction without interconnections. DMA cations are cocrystallized in (1) and are hydrogen bonded with carboxylate O atoms of the FDC2− ligands. The hydrogen-bonding pattern consists of R 2 2(4) and R 2 2(10) motifs alternating in a chain. Poly[bis(dimethylazanium) [bis(μ4-furan-2,5-dicarboxylato-κO 2:κO 2′:κO 5:κO 5)bis(μ3-furan-2,5-dicarboxylato-κO 2:κO 2′:κO 5)dizinc(II)] dimethylformamide 3.08-solvate], {(C2H8N)2[Zn2(C6H2O5)4]·3.08C3H7NO} n or {[DMA]2[ZnII 3(FDC)4]·3.08DMF} n , (2), was obtained with a 1:2 molar ratio of ZnII and FDCA. It crystallized in the monoclinic space group P21/c, forming a three-dimensional network. The pores are filled with DMA cations and DMF solvent molecules.

scholarly journals Coordination polymer chains built from CuIIand adipate ions linked by hydrogen bonds to form a three-dimensional framework structure

2014 ◽  
Vol 70 (7) ◽  
pp. 702-706 ◽  
Author(s):  
Zouaoui Setifi ◽  
Mehdi Boutebdja ◽  
Fatima Setifi ◽  
Hocine Merazig ◽  
Christopher Glidewell
Keyword(s):  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Framework Structure ◽  
Space Group ◽  
One Dimensional ◽  
Π Stacking Interaction ◽  
Distorted Form

In the title compound,catena-poly[bis[(2,2′-bipyridine-κ2N,N′)(1,1,3,3-tetracyano-2-ethoxypropenido-κN)copper(II)]-μ4-hexanedioato-κ6O1,O1′:O1:O6,O6′:O6], [Cu2(C9H5N4O)2(C6H8O4)(C10H8N2)2]n, the adipate (hexanedioate) dianion lies across a centre of inversion in the space groupP\overline{1}. The CuIIcentre adopts a distorted form of axially elongated (4+2) coordination, and the CuIIand adipate components form a one-dimensional coordination polymer from which the 2,2′-bipyridine and 1,1,3,3-tetracyano-2-ethoxypropenide components are pendent, and where each adipate dianion is bonded to four different CuIIcentres. The coordination polymer chains are linked into a three-dimensional framework structure by a combination of C—H...N and C—H...O hydrogen bonds, augmented by a π–π stacking interaction.

scholarly journals Syntheses, Crystal Structures and Characterization of Two New Pb(II) and Cu(II) Coordination Polymers Based on 2-(4-Fluorophenyl)-1Himidazo[ 4,5-f][1,10]phenanthroline and Benzenedicarboxylate Ligands

2011 ◽  
Vol 66 (9) ◽  
pp. 899-904
Author(s):  
Zhan-Lin Xu ◽  
Yu He ◽  
Hui-Lian Wang
Keyword(s):  
Hydrogen Bonding ◽  
Coordination Polymers ◽  
Layer Structure ◽  
Three Dimensional ◽  
Chain Structure ◽  
Crystal Data ◽  
Triclinic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
A Chain

Two new coordination polymers, [Pb(L)(1,3-bdc)] ·2.5H2O (1) and [Cu(L)(1,4-bdc)] (2) (L = 2- (4-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline; 1,3-bdc, 1,4-bdc = 1,3- and 1,4-benzenedicarboxylate), have been hydrothermally synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. Crystal data for 1: C54H40F2N8O13Pb2, triclinic, space group P¯1, a = 9.3468(19), b = 9.4607(14), c = 15.581(3) Å , α = 90.44(4), β = 101.13(3), γ = 113.97(3)°, V = 1229.6(4) Å3, Z = 1. Crystal data for 2: C27H15CuFN4O4, triclinic, space group P1¯, a = 9.640(6), b = 10.941(8), c = 11.865(5) Å , α = 62.694(4), β = 69.776(3), γ = 79.915(5)◦, V = 1043.2(11) Å3, Z = 2. In 1, the Pb(II) atoms are bridged by the 1,3-bdc ligands to yield a chain structure. The ligands L are only located on one side of the chain, where π · · ·π interactions among neighboring chains result in a supramolecular ladder, and the O-H· · ·O hydrogen bonding interactions further stabilize this structure. Compound 2 shows a layer structure, with stacking by π-π interactions to give a three-dimensional (3D) supramolecular architecture. N-H· · ·O hydrogen bonding further stabilizes the structure of 2.

scholarly journals Tris(2,2′-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions

2014 ◽  
Vol 70 (5) ◽  
pp. 465-469 ◽  
Author(s):  
Zouaoui Setifi ◽  
Fatima Setifi ◽  
Habib Boughzala ◽  
Adel Beghidja ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Water Molecules ◽  
Space Group ◽  
Rotation Axes ◽  
Hydrogen Bonded

In the title compound, [Fe(C10H8N2)3](C9H5N4O)2·2H2O, the chiral cations lie across twofold rotation axes in the space group C2/c. The anions and the water molecules are linked by two independent O—H...N hydrogen bonds to form C 2 2(8) chains, and these chains are linked by the cations via C—H...N and C—H...O hydrogen bonds to form two interpenetrating three-dimensional frameworks, each of which contains only one enantiomeric form of the chiral cation.

scholarly journals Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions

2019 ◽  
Vol 75 (10) ◽  
pp. 1494-1506 ◽  
Author(s):  
Haruvegowda Kiran Kumar ◽  
Hemmige S. Yathirajan ◽  
Sabine Foro ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Organic Anions ◽  
Three Dimensions ◽  
Space Group ◽  
Dimensional Array ◽  
A Chain ◽  
Related Compounds

Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions have been prepared and structurally characterized. The monohydrated benzoate, 4-fluorobenzoate, 4-chlorobenzoate and 4-bromobenzoate salts, C11H17N2O+·C7H5O2 −·H2O (I), C11H17N2O+·C7H4FO2 −·H2O (II), C11H17N2O+·C7H4ClO2 −·H2O (III), and C11H17N2O+·C7H4BrO2 −·H2O (IV), respectively, are isomorphous and all exhibit disorder in the 4-methoxyphenyl unit: the components are linked by N—H...O and O—H...O hydrogen bond to form chains of rings. The unsolvated 2-hydroxybenzoate, pyridine-3-carboxylate and 2-hydroxy-3,5-dinitrobenzoate salts, C11H17N2O+·C7H5O3 − (V), C11H17N2O+·C6H4NO2 − (VI) and C11H17N2O+·C7H3N2O7 − (VII), respectively, are all fully ordered: the components of (V) are linked by multiple N—H...O hydrogen bonds to form a chain of rings; those of (VI) are linked into a three-dimensional framework by a combination of N—H...O, C—H...O and C—H...N hydrogen bonds and those of (VII), where the anion has a structure reminiscent of the picrate anion, are linked into a three-dimensional array by N—H...O and C—H...O hydrogen bonds. The hydrogensuccinate and hydrogenfumarate salts, C11H17N2O+·C4H5O4 − (VIII) and C11H17N2O+·C4H3O3 − (IX), respectively, are isomorphous, and both exhibit disorder in the anionic component: N—H...O and O—H...O hydrogen bonds link the ions into sheets, which are further linked by C—H...π(arene) interactions. The anion of the hydrogenmaleate salt, C11H17N2O+·C4H3O3 − (X), contains a very short and nearly symmetrical O...H...O hydrogen bond, and N—H...O hydrogen bonds link the anions into chains of rings. The ions in the trichloroacetate salt, C11H17N2O+·C2Cl3O2 − (XI), are linked into simple chains by N—H...O hydrogen bonds. In the hydrated chloranilate salt, 2C11H17N2O+·C6Cl2O4 2−·2H2O (XII), which crystallizes as a non-merohedral twin, the anion lies across a centre of inversion in space group P21/n, and a combination of N—H...O and O—H...O hydrogen bonds generates complex sheets. Comparisons are made with the structures of some related compounds.

scholarly journals Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having Z′ values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions

2021 ◽  
Vol 77 (1) ◽  
pp. 5-13
Author(s):  
Chayanna Harish Chinthal ◽  
Channappa N. Kavitha ◽  
Hemmige S. Yathirajan ◽  
Sabine Foro ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Three Dimensions ◽  
Coupling Reactions ◽  
Two Dimensional ◽  
Space Group ◽  
A Chain ◽  
And Inversion

Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines have been prepared using carbodiimide-mediated coupling reactions between halobenzoic acids and N-(2-methoxyphenyl)piperazine. The molecules of 1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)piperazine, C18H19FN2O2 (I), are linked into a chain of rings by a combination of C—H...O and C—H...π(arene) hydrogen bonds. 1-(4-Chlorobenzoyl)-4-(2-methoxyphenyl)piperazine, C18H19ClN2O2 (II), crystallizes in the space group Pca21 with Z′ = 4 and it exhibits both pseudosymmetry and inversion twinning: a combination of six C—H...O and two C—H...π(arene) hydrogen bonds generate a three-dimensional assembly. In 1-(4-bromobenzoyl)-4-(2-methoxyphenyl)piperazine, C18H19BrN2O2 (III), which also crystallizes in space group Pca21 but with Z′ = 2, the bromobenzoyl unit in one of the molecules is disordered. Pseudosymmetry and inversion twinning are again present, and a combination of three C—H...O and one C—H...π(arene) hydrogen bonds generate a two-dimensional assembly. A single C—H...O hydrogen bond links the molecules of 1-(4-iodobenzoyl)-4-(2-methoxyphenyl)piperazine, C18H19IN2O2 (IV), into simple chains but in the isomeric 3-iodobenzoyl analogue (V), which crystallizes in space group P212121 with Z′ = 2, a two-dimensional assembly is generated by a combination of four C—H...O and two C—H...π(arene) hydrogen bonds; pseudosymmetry and inversion twinning are again present. A single C—H...O hydrogen bond links the molecules of 1-(2-fluorobenzoyl)-4-(2-methoxyphenyl)piperazine, C18H19FN2O2 (VI), into simple chains. Comparisons are made with the structures of some related compounds.

scholarly journals Co[(C6H10)(NH3)2][C6H2(COO)4] · 2H2O and Zn[(C6H12)(NH3)2][C6H2(COO)4] · 1/2H2O - Two Zeolite-Like Three-Dimensional Coordination Polymers

2019 ◽  
Author(s):  
Roberto Köferstein
Keyword(s):  
Thermogravimetric Analysis ◽  
Coordination Polymer ◽  
Single Crystals ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Water Molecules ◽  
Crystallographic Axis ◽  
Excess Charge ◽  
Space Group ◽  
Oxygen Atoms

Monoclinic single crystals of Co[(C6H10)(NH3)2][C6H2(COO)4] · 2H2O have been prepared inaqueous solution at 80 °C. Space group C2/c (no. 15), a = 1065.92(8), b = 1568.97(9), c =1140.88(9) pm, β = 90.101(6)°, V = 1.9080(2) nm3, Z = 4. Co2+, which is situated on atwofold crystallographic axis, is coordinated in a moderately distorted tetrahedral fashion byfour oxygen atoms stemming from the pyromellitate anions (Co-O 197.87(12) and 200.64(12)pm). A three-dimensionally connected coordination polymer is made up by Co2+ andC6H2(COO)44- featuring channel-like voids, which accomodate water molecules and(C6H10)(NH3)22+ cations compensating for the negative excess charge of the three-dimensionalframework. Thermogravimetric analysis in air showed that the dehydrated compound wasstable between 198 and 361 °C. Further decomposition yielded CoO.Zn[(C6H12)(NH3)2][C6H2(COO)4]·1/2H2O (2) was prepared analogously to 1 employing 1, 6-diaminohexane. Space group P21/n (no. 14), a = 1087.78(8), b = 1515.18(11), c = 1162.21(10)pm, β=96.249(7)°, V = 1.9042(3) nm3, Z = 4. Zn2+ is coordinated tetrahedrally like Co2+ byoxygen atoms of the pyromellitate anions (Zn—O 195.0(4) - 197.8(4)). The connection ofZn2+ with the anions leads similar to 1 to a three-dimensional framework with voidsaccomodating (C6H12)(NH3)22+-cations and water molecules. 2 was stable anhydrouslybetween approx. 120 and 340 °C, the further decomposition was completed at 700 °C yieldingZnO.

scholarly journals Topological correlators and surface defects from equivariant cohomology

2020 ◽  
Vol 2020 (9) ◽  
Author(s):  
Rodolfo Panerai ◽  
Antonio Pittelli ◽  
Konstantina Polydorou
Keyword(s):  
Quantum Mechanics ◽  
Equivariant Cohomology ◽  
Surface Defects ◽  
Star Product ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Dimensional System ◽  
The Novel ◽  
One Dimensional ◽  
Dual Quantum

Abstract We find a one-dimensional protected subsector of $$ \mathcal{N} $$ N = 4 matter theories on a general class of three-dimensional manifolds. By means of equivariant localization we identify a dual quantum mechanics computing BPS correlators of the original model in three dimensions. Specifically, applying the Atiyah-Bott-Berline-Vergne formula to the original action demonstrates that this localizes on a one-dimensional action with support on the fixed-point submanifold of suitable isometries. We first show that our approach reproduces previous results obtained on S3. Then, we apply it to the novel case of S2× S1 and show that the theory localizes on two noninteracting quantum mechanics with disjoint support. We prove that the BPS operators of such models are naturally associated with a noncom- mutative star product, while their correlation functions are essentially topological. Finally, we couple the three-dimensional theory to general $$ \mathcal{N} $$ N = (2, 2) surface defects and extend the localization computation to capture the full partition function and BPS correlators of the mixed-dimensional system.

TABLES, a program to display space-group symmetry information in three dimensions

1987 ◽  
Vol 20 (6) ◽  
pp. 532-535 ◽  
Author(s):  
C. Abad-Zapatero ◽  
T. J. O'Donnell
Keyword(s):  
Computer Graphics ◽  
Computer Program ◽  
Three Dimensional ◽  
Spatial Location ◽  
Three Dimensions ◽  
Group Symmetry ◽  
Space Group ◽  
Interactive Display ◽  
Symmetry Operators ◽  
Group Information

TABLES is a computer program developed to display the crystal symmetry and the spatial location of the different symmetry operators for a given space group using interactive computer graphics. It allows the three-dimensional interactive display of the space-group information contained in International Tables for Crystallography [(1983), Vol. A. Dordrecht: Reidel]. Such a program is useful as a teaching aid in crystallography and is valuable for exploring molecular packing arrangements.

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