scholarly journals The structures of the isomorphous potassium and rubidium salts of 4-nitrobenzoic acid and an overview of the metal complex stereochemistries of the alkali metal salt series with this ligand

2015 ◽  
Vol 71 (6) ◽  
pp. 499-505 ◽  
Author(s):  
Graham Smith
Keyword(s):  
Alkali Metal ◽  
Bond Length ◽  
Metal Salt ◽  
Repeat Unit ◽  
Alkali Metal Salt ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Nitrobenzoic Acid ◽  
Length Range

4-Nitrobenzoic acid (PNBA) has proved to be a useful ligand for the preparation of metal complexes but the known structures of the alkali metal salts of PNBA do not include the rubidium salt. The structures of the isomorphous potassium and rubidium polymeric coordination complexes with PNBA, namely poly[μ2-aqua-aqua-μ3-(4-nitrobenzoato)-potassium], [K(C7H4N2O2)(H2O)2]n, (I), and poly[μ3-aqua-aqua-μ5-(4-nitrobenzoato)-rubidium], [Rb(C7H4N2O2)(H2O)2]n, (II), have been determined. In (I), the very distorted KO6coordination sphere about the K+centres in the repeat unit comprise two bridging nitro O-atom donors, a single bridging carboxylate O-atom donor and two water molecules, one of which is bridging. In Rb complex (II), the same basicMO6coordination is found in the repeat unit, but it is expanded to RbO9through a slight increase in the accepted Rb—O bond-length range and includes an additional Rb—Ocarboxylatebond, completing a bidentateO,O′-chelate interaction, and additional bridging Rb—Onitroand Rb—Owaterbonds. The comparative K—O and Rb—O bond-length ranges are 2.7352 (14)–3.0051 (14) and 2.884 (2)–3.182 (2) Å, respectively. The structure of (II) is also isomorphous, as well as isostructural, with the known structure of the nine-coordinate caesium 4-nitrobenzoate analogue, (III), in which the Cs—O bond-length range is 3.047 (4)–3.338 (4) Å. In all three complexes, common basic polymeric extensions are found, including two different centrosymmetric bridging interactions through both water and nitro groups, as well as extensions alongcthrough thepara-related carboxylate group, giving a two-dimensional structure in (I). In (II) and (III), three-dimensional structures are generated through additional bridges involving the nitro and water O atoms. In all three structures, the two water molecules are involved in similar intra-polymer O—H...O hydrogen-bonding interactions to both carboxylate and water O-atom acceptors. A comparison of the varied coordination behaviour of the full set of Li–Cs salts with 4-nitrobenzoic acid is also made.

scholarly journals Crystal structure of a polymeric calcium levulinate dihydrate:catena-poly[[diaquacalcium]-bis(μ2-4-oxobutanoato)]

2015 ◽  
Vol 71 (5) ◽  
pp. 494-497
Author(s):  
Ananda S. Amarasekara ◽  
Dominique T. Sterling-Wells ◽  
Carlos Ordonez ◽  
Marie-Josiane Ohoueu ◽  
Marina S. Fonari
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Axial Direction ◽  
Chain Structure ◽  
Dimensional Structure ◽  
Polymeric Chain ◽  
Water Molecules ◽  
Carboxylate Ligands ◽  
Length Range

In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2]n, the Ca2+ion lies on a twofold rotation axis and is octacoordinated by two aqua ligands and six O atoms from four symmetry-related carboxylate ligands, giving a distorted square-antiprismatic coordination stereochemistry [Ca—O bond-length range = 2.355 (1)–2.599 (1) Å]. The levulinate ligands act both in a bidentate carboxylO,O′-chelate mode and in a bridging mode through one carboxyl O atom with an inversion-related Ca2+atom, giving a Ca...Ca separation of 4.0326 (7) Å. A coordination polymeric chain structure is generated, extending along thec-axial direction. The coordinating water molecules act as double donors and participate in intra-chain O—H...O hydrogen bonds with carboxyl O atoms, and in inter-chain O—H...O hydrogen bonds with carbonyl O atoms, thus forming an overall three-dimensional structure.

A one-dimensional copper coordination polymer containing both dicyanamide and 1,10-phenanthroline ligands

2003 ◽  
Vol 59 (11) ◽  
pp. m491-m493 ◽  
Author(s):  
A-Qing Wu ◽  
Li-Zhen Cai ◽  
Wen-Tong Chen ◽  
Guo-Cong Guo ◽  
Jin-Shun Huang
Keyword(s):  
Hydrogen Bonding ◽  
Repeat Unit ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Zigzag Chain ◽  
Acetate Anion ◽  
One Dimensional ◽  
Copper Coordination

The crystal structure of catena-poly[[[acetato(1,10-phenanthroline-κ2 N,N′)copper(II)]-μ-dicyanamido-κ2 N 1:N 5] trihydrate], {[Cu(C2H3O2)(C2N3)(C12H8N2)]·3H2O} n , consists of a zigzag chain formed by the polymer [Cu(CH3COO)(dca)(phen)] n (phen is 1,10-phenanthroline and dca is dicyanamide), with three water molecules per repeat unit of the polymer. The CuII atom has a slightly distorted square-pyramidal coordination environment consisting of two N atoms of the phen ligand, two nitrile N atoms of different dca ligands, one of them axial, and one O atom of the acetate anion. The compound forms a one-dimensional chain using dca as an end-to-end bridging ligand. Non-covalent interactions, π–π stacking and hydrogen bonding mediate the bundling of the polymer chains into a three-dimensional structure, with the water molecules playing an important role in the hydrogen bonding.

scholarly journals Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid

2015 ◽  
Vol 71 (12) ◽  
pp. 1457-1461 ◽  
Author(s):  
Graham Smith ◽  
Daniel E. Lynch
Keyword(s):  
Hydrogen Bonding ◽  
Bond Length ◽  
Dimethyl Sulfoxide ◽  
Crystal Structures ◽  
Water Molecules ◽  
Aminobenzoic Acid ◽  
Coordination Polyhedra ◽  
Nitrobenzoic Acid ◽  
The Third ◽  
Length Range

The crystal structures of two erbium(III) complexes with 4-aminobenzoic acid (4-ABAH), namely bis(μ2-4-aminobenzoato-κ2O:O′)bis[bis(4-aminobenzoato-κ2O,O′)diaquaerbium(III)] dihydrate, [Er2(C7H6NO2)6(H2O)4]·2H2O, (I), and 4-chloro-3-nitrobenzoic acid (CLNBAH), namely poly[hexakis(μ2-4-chloro-3-nitrobenzoato-κ2O:O′)bis(dimethyl sulfoxide-κO)dierbium(III)], [Er2(C7H3ClNO4)6(C2H6OS)2]n, (II), have been determined. In the structure of solvatomorphic compound (I), the symmetry-related irregular ErO8coordination polyhedra in the discrete centrosymmetric dinuclear complex comprise two monodentate water molecules and six carboxylate O-atom donors, four from two bidentate carboxylateO,O′-chelate groups and two from the bis-monodentateO:O′-bridging group of the third 4-ABA anion. The Er—O bond-length range is 2.232 (3)–2.478 (3) Å and the Er...Er separation in the dinuclear complex unit is 4.7527 (4) Å. One of the coordinating water molecules is involved in an intra-unit O—H...O hydrogen-bonding association with an inversion-related carboxylate O-atom acceptor. In contrast, the anhydrous compound (II) is polymeric, based on centrosymmetric dinuclear repeat units comprising ErO7coordination polyhedra which involve four O-atom donors from two bidentateO:O′-bridging carboxylate groups, one O-atom donor from the monodentate dimethyl sulfoxide ligand and two O-atom donors from the third bridging CLNBA anion. The latter provides the inter-unit link in the one-dimensional coordination polymer extending along [100]. The Er—O bond-length range in (II) is 2.239 (6)–2.348 (6) Å and the Er...Er separation within the dinuclear unit is 4.4620 (6) Å. In the crystal of (I), extensive inter-dimer O—H...O and N—H...O hydrogen-bonding interactions involving both the coordinating water molecules and the solvent water molecules, as well as the amine groups of the 4-ABA anions, give an overall three-dimensional network structure. Within this structure are also weak π–π ring interactions between two of the coordinating ligands [ring-centroid separations = 3.676 (3) and 3.711 (2) Å]. With (II), only weak intra-polymer C—H...O, C—H...Cl and C—H...S interactions are present.

scholarly journals (E)-N′-[4-(Dimethylamino)benzylidene]propionohydrazide monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
S. Naveen ◽  
Seranthimata Samshuddin ◽  
Manuel Rodrigues ◽  
Dandavathi Arunkumar ◽  
N. K. Lokanath ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Crystal Water ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C

In the title hydrated hydrazine compound, C12H17N3O·H2O, the C=N bond adopts an E conformation. In the crystal, water molecules bridge the hydrazine molecules, via N—H...O and O—H...O hydrogen bonds, forming sheets parallel to the bc plane. There are C—H...π interactions present within the sheets, and further C—H...π interactions link the sheets to form a three-dimensional structure.

(NH4)[B3PO6(OH)3]·0.5H2O

2007 ◽  
Vol 63 (11) ◽  
pp. i185-i185 ◽  
Author(s):  
Wei Liu ◽  
Jingtai Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Ammonium Ions ◽  
One Dimensional ◽  
Bond Network ◽  
Solvothermal Conditions

The title compound, ammonium catena-[monoboro-monodihydrogendiborate-monohydrogenphosphate] hemihydrate, was obtained under solvothermal conditions using glycol as the solvent. The crystal structure is constructed of one-dimensional infinite borophosphate chains, which are interconnected by ammonium ions and water molecules via a complex hydrogen-bond network to form a three-dimensional structure. The water molecules of crystallization are disordered over inversion centres, and their H atoms were not located.

scholarly journals Correction: A binary catalyst system of a cationic Ru–CNC pincer complex with an alkali metal salt for selective hydroboration of carbon dioxide

2017 ◽  
Vol 53 (2) ◽  
pp. 459-459
Author(s):  
Chee Koon Ng ◽  
Jie Wu ◽  
T. S. Andy Hor ◽  
He-Kuan Luo
Keyword(s):  
Carbon Dioxide ◽  
Alkali Metal ◽  
Metal Salt ◽  
Alkali Metal Salt ◽  
Catalyst System ◽  
Pincer Complex ◽  
Binary Catalyst

Correction for ‘A binary catalyst system of a cationic Ru–CNC pincer complex with an alkali metal salt for selective hydroboration of carbon dioxide’ by Chee Koon Ng et al., Chem. Commun., 2016, 52, 11842–11845.

scholarly journals The three-dimensional structure of a class-Pi glutathione S-transferase complexed with glutathione: the active-site hydration provides insights into the reaction mechanism

1998 ◽  
Vol 333 (3) ◽  
pp. 811-816 ◽  
Author(s):  
Antonio PÁRRAGA ◽  
Isabel GARCÍA-SÁEZ ◽  
Sinead B. WALSH ◽  
Timothy J. MANTLE ◽  
Miquel COLL
Keyword(s):  
Conformational Changes ◽  
Active Site ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Glutathione S Transferase ◽  
X Ray ◽  
The Right

The structure of mouse liver glutathione S-transferase P1-1 complexed with its substrate glutathione (GSH) has been determined by X-ray diffraction analysis. No conformational changes in the glutathione moiety or in the protein, other than small adjustments of some side chains, are observed when compared with glutathione adduct complexes. Our structure confirms that the role of Tyr-7 is to stabilize the thiolate by hydrogen bonding and to position it in the right orientation. A comparison of the enzyme–GSH structure reported here with previously described structures reveals rearrangements in a well-defined network of water molecules in the active site. One of these water molecules (W0), identified in the unliganded enzyme (carboxymethylated at Cys-47), is displaced by the binding of GSH, and a further water molecule (W4) is displaced following the binding of the electrophilic substrate and the formation of the glutathione conjugate. The possibility that one of these water molecules participates in the proton abstraction from the glutathione thiol is discussed.

scholarly journals Crystal structure of bis(acetato-κ2 O,O′)diaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN 1]terbium(III) nitrate monohydrate

2017 ◽  
Vol 73 (8) ◽  
pp. 1121-1124 ◽  
Author(s):  
NDiaye Mbossé Gueye ◽  
Dieng Moussa ◽  
Elhadj Ibrahima Thiam ◽  
Aliou Hamady Barry ◽  
Mohamed Gaye ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Environment ◽  
Bond Lengths ◽  
Nitrate Anions ◽  
Trigonal Prismatic

In the title compound, [Tb(C2H3O2)2(C11H10N4)(H2O)2]NO3·H2O, the Tb3+ ion is nine-coordinated in a distorted tricapped trigonal-prismatic geometry by the three N atoms of the tridentate 1-(pyridin-2-ylmethylidene)-2-(pyridin-2-yl)hydrazine ligand, four carboxylate O atoms of two chelating acetate groups and two O atoms of the coordinating water molecules. The organic hydrazine ligand is disordered over two orientations with a refined occupancy ratio of 0.52 (3):0.48 (3). All bond lengths in the coordination environment of the Tb3+ ion are slightly larger than those observed in the isostructural Y3+ and Er3+ complexes. In the crystal, the complex cations are linked by pairs of O—H...O hydrogen bonds into dimers. These dimers, nitrate anions and non-coordinating water molecules are joined by O—H...O and N—H...O hydrogen bonds into a three-dimensional structure.

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