Crystallographic report: Diaquabis(1,10‐phenanthroline)zinc(II) 4,5‐dihydroxy‐1,3‐benzenedisulfonate trihydrate

The zinc atom has a distorted octahedral geometry defined by two 1,10‐phenanthroline and two cis water molecules. A three‐dimensional network structure arises owing to extensive hydrogen bonds involving all the components of [Zn(phen)₂(H₂O)₂][C₆H₂(OH)₂(SO₃)₂]·3H₂O. Copyright © 2005 John Wiley & Sons, Ltd.     

Crystallographic report: {[Zn(O2CC6H4NO2‐m)(1,10‐phenanthroline)2] O2CC6H4NO2‐m}·2H2O·HO2CC6H4NO2‐m

The structure of {[Zn(O₂CC₆H₄NO₂‐m)(1,10‐phenanthroline)₂]O₂CC₆H₄NO₂‐m}·2H₂O·HO₂CC₆H₄NO₂‐m features chelating m‐nitrobenzoate and 1,10‐phenanthroline ligands so that a distorted octahedron N₄O₂ coordination geometry results. Copyright © 2005 John Wiley & Sons, Ltd.     

Crystallographic report: Dibenzyl(dichloro)(1,10‐phenanthroline)tin (IV) chloroform solvate

The monomeric title compound features a distorted octahedral tin (IV) centre within a C₂Cl₂N₂ donor set with two cis Cl atoms and two trans benzyl groups. Copyright © 2005 John Wiley & Sons, Ltd.     

Crystallographic report: Bis(indole‐3‐acetato)(1,10‐phenanthroline)lead(II)

The lead atom in Pb(phen)(IA)₂ is in a heavily distorted square pyramidal geometry surrounded by an N₂O₃ donor set with Pb? O distances ranging from 2.354(5) to 2.726(5) Å. Copyright © 2005 John Wiley & Sons, Ltd.     

Crystallographic report: Bis(indole‐3‐acetato)(1,10‐phenanthroline) cadmium(II)

The structure of Cd(phen)(indole‐3‐acetato)₂ has twofold symmetry and features a six‐coordinated distorted octahedral geometry around cadmium(II), defined by an N₂O₄ donor set, with Cd–O distances ranging from 2.214(3) to 2.526(3) Å. Copyright © 2003 John Wiley & Sons, Ltd.     

Crystallographic report: (4,7‐Diphenyl‐1,10‐phenanthroline) bis(pyrrolinedithiocarbamato)zinc(II) chloroform solvate

The mononuclear structure of Zn(S₂CN(CH₂)₄)₂(4,7‐Ph₂‐1,10‐phenanthroline) shows the zinc atom in each of the two independent molecules comprising the asymmetric unit to exist in a distorted octahedral geometry defined by an N₂S₄ donor set. Copyright © 2003 John Wiley & Sons, Ltd.     

A three‐dimensional coordination polymer based on the Zn4(μ3‐OH)2 unit: poly[[(μ4‐benzene‐1,4‐dicarboxylato)bis(μ3‐benzene‐1,4‐dicarboxylato)bis(μ3‐hydroxido)bis(1,10‐phenanthroline‐5,6‐dione)tetrazinc] dihydrate]

The title compound, {[Zn₄(C₈H₄O₄)₃(OH)₂(C₁₂H₆N₂O₂)₂]·2H₂O}_n, has been prepared hydrothermally by the reaction of Zn(NO₃)₂·6H₂O with benzene‐1,4‐dicarboxylic acid (H₂bdc) and 1,10‐phenanthroline‐5,6‐dione (pdon) in H₂O. In the crystal structure, a tetranuclear Zn₄(OH)₂ fragment is located on a crystallographic inversion centre which relates two subunits, each containing a [ZnN₂O₄] octahedron and a [ZnO₄] tetrahedron bridged by a μ₃‐OH group. The pdon ligand chelates to zinc through its two N atoms to form part of the [ZnN₂O₄] octahedron. The two crystallographically independent bdc²⁻ ligands are fully deprotonated and adopt μ₃‐κO:κO′:κO′′ and μ₄‐κO:κO′:κO′′:κO′′′ coordination modes, bridging three or four Zn^II cations, respectively, from two Zn₄(OH)₂ units. The Zn₄(OH)₂ fragment connects six neighbouring tetranuclear units through four μ₃‐bdc²⁻ and two μ₄‐bdc²⁻ ligands, forming a three‐dimensional framework with uninodal 6‐connected α‐Po topology, in which the tetranuclear Zn₄(OH)₂ units are considered as 6‐connected nodes and the bdc²⁻ ligands act as linkers. The uncoordinated water molecules are located on opposite sides of the Zn₄(OH)₂ unit and are connected to it through hydrogen‐bonding interactions involving hydroxide and carboxylate groups. The structure is further stabilized by extensive π–π interactions between the pdon and μ₄‐bdc²⁻ ligands.     

Crystallographic report: a double chain coordination polymer: {[Zn(H2O)6][Zn(3,3′,4,4′‐benzophenonetetracarboxylate)H2O]·4H2O}n

The double‐chain coordination polymer, {[Zn(H₂O)₆][Zn(bbtc)H₂O]·4H₂O}_n (bbtc = 3,3′, 4,4′‐benzophenonetetracarboxylate), features two kinds of zinc center. One is octahedrally coordinated by six aqua ligands and the other is coordinated by four carboxylate oxygen atoms, derived from three bbtc ligands, and a water molecule, forming a geometry intermediate between square‐pyramidal and trigonal bipyramidal. Copyright © 2003 John Wiley & Sons, Ltd.     

Crystallographic report: Bis{µ‐[O‐cyclopentyl(4‐methoxyphenyl) dithiophosphonato]1κ:S,2κ:S‐[O‐cyclopentyl(4‐methoxyphenyl)dithiophosphonato]1κ2S,S′} dizinc(II)

The centrosymmetric [Zn₂{CH₃OC₆H₄P(OC₅H₉)S₂}₄], features an eight‐membered Zn₂S₄P₂ ring as a result of two bidentate bridging thiolate ligands; the remaining ligands are chelating. Copyright © 2005 John Wiley & Sons, Ltd.     

Crystallographic report: (2,9‐Dimethyl‐1,10‐phenanthroline)bis‐(N,N‐pyrrolidinedithiocarbamato)zinc(II) chloroform hemihydrate

The mononuclear structure of Zn(S₂C(N(CH₂)₂)₄)₂(2,9‐Me₂‐1,10‐phen) shows monodentate coordination by the dithiocarbamate ligands and a distorted tetrahedral geometry for zinc, defined by an N₂S₂ donor set, results. Copyright © 2003 John Wiley & Sons, Ltd.     

Crystallographic report: Bi(S2CNC5H10)2(NO3)(1,10‐phenanthroline)

The structure of Bi(S₂CNC₅H₁₀)₂(NO₃)(1,10‐Phen) features an eight‐coordinated distorted square antiprismatic geometry around bismuth, defined by an N₂O₂S₄ donor set, with Bi? S distances ranging from 2.641(2) to 2.824(2) Å. Copyright © 2004 John Wiley & Sons, Ltd.     

Crystallographic report: Tris{2‐[2‐(1‐methyl)imidazolyl]methyliminoethyl}aminezinc(II) dihexafluorophosphate

The cation in the title compound has crystallographic threefold symmetry. The zinc atom is in a distorted octahedral geometry, being coordinated by three nitrogen atoms of the imine and three nitrogen atoms of imidazole. Copyright © 2004 John Wiley & Sons, Ltd.     

Syntheses and Crystal Structures of Copper(II) and Copper(I) dpp Complexes, [Cu(dpp)Br2] and [Cu(dpp)2][CuBr2] (dpp = 2,9‐diphenyl‐1,10‐phenanthroline)

The complexes [Cu(dpp)Br₂] ( 1 ) and [Cu(dpp)₂][CuBr₂] ( 2 ) (dpp = 2,9‐diphenyl‐1,10‐phenanthroline) were synthesized and characterized by single‐crystal X‐ray diffraction methods. Reaction of copper(II) bromide with the dpp ligand in dichloromethane at room temperature afforded 1 , which is a rare example of non‐square planar four‐coordinate copper(II) complexes. Complex 1 crystallizes in the monoclinic space group C2/c with a = 15.352(3), b = 13.192(3), c = 11.358(2) Å, β = 120.61(3)°, V = 1979.6(7) ų, Z = 4, D_calc = 1.865 g cm^?3. The coordination geometry about the copper center is distorted about halfway between square planar and tetrahedral. The Cu‐N distance is 2.032(2) Å and the Cu‐Br distance 2.3521(5) Å. Heating a CH₂Cl₂ or acetone solution of 1 resulted in complex 2 , which consists of a slightly distorted tetrahedral [Cu(dpp)₂]⁺ cation and a linear two‐coordinate [CuBr₂]^? anion. 2 crystallizes in the triclinic space group with a = 10.445(2), b = 11.009(2), c = 18.458(4) Å, α = 104.72(3), β = 94.71(3), γ = 103.50(3)°, V = 1973.3(7) ų, Z = 2, D_calc = 1.602 g cm^?3. The four Cu(1)‐N distances are between 2.042(3) and 2.067(3) Å, the distance of Cu(2)‐Br(1) 2.2268(8) Å, and the disordered Cu(3)‐Br(2) distances are 2.139(7) and 2.237(4) Å, respectively. Complex 2 could also be prepared by directly reacting CuBr with dpp in CH₂Cl₂.     

Crystallographic report: Diazido[bis(2‐pyridyl)amine]zinc(II) hydrate, [Zn(C10H9N3)2(N3)2]·H2O

In mononuclear [Zn(C₁₀H₉N₃)₂(N₃)₂]·H₂O, the zinc atom has an approximate octahedral geometry, coordinated with four pyridyl nitrogen atoms derived from two bis(2‐pyridyl)amine molecules and two terminal nitrogen donors of the azide anions. Hydrogen‐bonding interactions extend this structure to form a double‐layer architecture. Copyright © 2004 John Wiley & Sons, Ltd.     

Crystal structure,shape analysis and bioactivity of new LiI,NaI and MgII complexes with 1,10‐phenanthroline and 2‐(3,4‐dichlorophenyl)acetic acid

Reactions of 1,10‐phenanthroline (phen) and 2‐(3,4‐dichlorophenyl)acetic acid (dcaH) with M_n(CO₃) (M = Li^I, Na^I and Mg^II; n = 1 and 2) in MeOH yield the mononuclear lithium complex aqua[2‐(3,4‐dichlorophenyl)acetato‐κO](1,10‐phenanthroline‐κ²N,N′)lithium(I), [Li(C₈H₅Cl₂O₂)(C₁₂H₈N₂)(H₂O)] or [Li(dca)(phen)(H₂O)] ( 1 ), the dinuclear sodium complex di‐μ‐aqua‐bis{[2‐(3,4‐dichlorophenyl)acetato‐κO](1,10‐phenanthroline‐κ²N,N′)sodium(I)}, [Na₂(C₈H₅Cl₂O₂)₂(C₁₂H₈N₂)₂(H₂O)₂] or [Na₂(dca)₂(phen)₂(H₂O)₂] ( 2 ), and the one‐dimensional chain magnesium complex catena‐poly[[[diaqua(1,10‐phenanthroline‐κ²N,N′)magnesium]‐μ‐2‐(3,4‐dichlorophenyl)acetato‐κ²O:O′] 2‐(3,4‐dichlorophenyl)acetate monohydrate], {[Mg(C₈H₅Cl₂O₂)(C₁₂H₈N₂)(H₂O)₂](C₈H₅Cl₂O₂)·H₂O}_n or {[Mg(dca)(phen)(H₂O)₂](dca)·H₂O}_n ( 3 ). In these complexes, phen binds via an N,N′‐chelate pocket, while the deprotonated dca^? ligands coordinate either in a monodentate (in 1 and 2 ) or bidentate (in 3 ) fashion. The remaining coordination sites around the metal ions are occupied by water molecules in all three complexes. Complex 1 crystallizes in the triclinic space group P with one molecule in the asymmetric unit. The Li⁺ ion adopts a four‐coordinated distorted seesaw geometry comprising an [N₂O₂] donor set. Complex 2 crystallizes in the triclinic space group P with half a molecule in the asymmetric unit, in which the Na⁺ ion adopts a five‐coordinated distorted spherical square‐pyramidal geometry, with an [N₂O₃] donor set. Complex 3 crystallizes in the orthorhombic space group P2₁2₁2₁, with one Mg²⁺ ion, one phen ligand, two dca^? ligands and three water molecules in the asymmetric unit. Both dcaH ligands are deprotonated, however, one dca^? anion is not coordinated, whereas the second dca^? anion coordinates in a bidentate fashion bridging two Mg²⁺ ions, resulting in a one‐dimensional chain structure for 3 . The Mg²⁺ ion adopts a distorted octahedral geometry, with an [N₂O₄] donor set. Complexes 1 – 3 were evaluated against urease and α‐glucosidase enzymes for their inhibition potential and were found to be inactive.     

The two‐dimensional coordination polymer poly[diaqua(μ2‐1H‐imidazo[4,5‐f][1,10]phenanthroline)‐μ4‐sulfato‐μ3‐sulfato‐dicadmium(II)]

In the title coordination polymer, [Cd₂(SO₄)₂(C₁₃H₈N₄)(H₂O)₂]_n, there are two crystallographically independent Cd^II centres with different coordination geometries. The first Cd^II centre is hexacoordinated by four O atoms of four sulfate ligands, one water O atom and one N atom of a 1H‐imidazo[4,5‐f][1,10]phenanthroline (IP) ligand, giving a distorted octahedral coordination environment. The second Cd^II centre is heptacoordinated by four O atoms of three sulfate ligands, one water O atom and two N atoms of one chelating IP ligand, resulting in a distorted monocapped anti‐trigonal prismatic geometry. The symmetry‐independent Cd^II ions are bridged in an alternating fashion by sulfate ligands, forming one‐dimensional ladder‐like chains which are connected through the IP ligands to form two‐dimensional layers. These two‐dimensional layers are linked by interlayer hydrogen bonds, leading to the formation of a three‐dimensional supramolecular network.     

Crystallographic report: [Diaqua bis(2,2′‐bipyridine)(µ‐naphthalene‐1,4,5,8‐tetracarboxylato)]dizinc(II) tetrahydrate

The title complex features a two‐dimensional polymeric structure owing to the presence of µ₄‐bridging naphthalene‐1,4,5,8‐tetracarboxylate ligands. The trigonal bipyramidal coordination geometry for zinc is completed by a chelating 2,2′‐bipyridine and a water molecule. Copyright © 2004 John Wiley & Sons, Ltd.     

Oxidative polymerization of 5 amino,1,10‐phenanthroline: A theoretical study

The molecular and electronic structures of 5‐amino‐1,10‐phenanthroline and its monoprotonated and diprotonated species were obtained from ab initio quantum mechanical calculations with unrestricted Hartree–Fock (HF) and Møller–Plesset perturbation theories. The analysis of the net atomic charges and the total spin densities show three possible sites for the monomeric coupling in the polymerization process. The minimal energy conformation for the different kinds of coupling in the formation of the dimers was obtained. The studies were extended to the HF/6‐311 + G(2d,p)//B3LYP (Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar)/6‐31G(d) level of theory to obtain theoretical nuclear magnetic resonance spectra to study the number and kinds of species involved in the protonation mechanism. Theoretical and experimental nuclear magnetic resonance spectra are in excellent agreement. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Crystallographic report: Chloro[1,3‐bis[2‐[2‐[(4‐methoxybenzyl) amino]ethylamino]]‐2‐propanol]zinc(II) chloride hydrate, [(C23H36N4O3)ZnCl]Cl·H2O

The zinc(II) center in the molecule of [(C₂₃H₃₆N₄O₃)ZnCl]Cl·H₂O is coordinated by four nitrogen atoms of HL (1,3‐bis[2‐[2‐[(4‐methoxybenzyl) amino]ethylamino]]‐2‐propanol) and one chloro anion. The coordination moieties are connected by hydrogen bonds to form a one‐dimensional structure. Copyright © 2005 John Wiley & Sons, Ltd.     

Synthesis and Structures of Bis(alkene) Complexes of Tungsten and Molybdenum, [M(CO)2(dpphen)(dbf)2] (M = W or Mo; dpphen = 4,7‐diphenyl‐1,10‐phenanthroline; dbf = dibutylfumarate)

Tungsten and molybdenum complexes [M(CO)₂(dpphen)(dbf)₂] (M = W 1 or Mo 2 ; dpphen = 4,7‐diphenyl‐1,10‐phenanthroline; dbf = dibutylfumarate) have been synthesized and structurally characterized by X‐ray diffraction analysis. In both complexes which have similar structure, the metal atom co‐ordination is distorted octahedral with dpphen and two CO groups in the equatorial plane and the metal atom binds in an η²‐fashion to the C–C bonds of two dbf ligands. The two C–C bonds are almost mutually orthogonal. The two complexes are different in conformation which result from face selection of the two dbf ligands for coordination to the metal atom.