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Crystallographic Inversion Centre (crystallographic + inversion_centre)

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Selected Abstracts

Di-2-pyridyl Ketone Oxime in Zinc Chemistry: Inverse 12-Metallacrown-4 Complexes and Cationic Pentanuclear Clusters

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 10 2005
Maria Alexiou
Abstract The use of di-2-pyridyl ketone oxime (Hpko)/X, "blends" (X, = PhCO2,, N3,, NCO,, acac,, NCS,) in zinc chemistry yields neutral tetranuclear and cationic pentanuclear clusters. Various synthetic procedures have led to the synthesis of compounds [Zn4(OH)2(O2CPh)2(pko)4]·3MeCN (1·3MeCN), [Zn4(OH)2(N3)2(pko)4]·4DMF (2·4DMF), [Zn4(OH)2(NCO)2(pko)4]·3DMF·H2O (3·3DMF·H2O), [Zn4(OH)2(acac)2(pko)4]·4CH2Cl2 (4·4CH2Cl2), [Zn5Cl2(pko)6][ZnCl(NCS)3]·2.5H2O·1.5MeOH (5·2.5H2O·1.5MeOH) and [Zn5(NCS)2(pko)6(MeOH)][Zn(NCS)4]·2.5H2O·MeOH (6·2.5H2O·MeOH). The structures of the six complexes have been determined by single-crystal X-ray crystallography. The tetranuclear molecules of 1,4 lie on a crystallographic inversion centre and have an inverse 12-metallacrown-4 topology. Two triply bridging hydroxides are accommodated in the centre of the metallacrown ring. The pko, ligands form a propeller configuration that imposes absolute stereoisomerism with , and , chirality. Two metal ions are in distorted O2N4 octahedral environments, whereas the rest are in severely distorted tetrahedral or trigonal bipyramidal environments. The five Zn ions of the cations of 5 and 6 are held together by six pko, ligands which adopt three different coordination modes; the chloro (5) and isothiocyanato (6) ligands are terminal. The five Zn ions define two nearly equilateral triangles sharing a common apex, and the novel Zn5 topology can be described as two "collapsed" 9-metallacrown-3 structures sharing a common Zn apex. Besides the pentanuclear cations, the structures of 5 and 6 contain slightly distorted tetrahedral [ZnCl(NCS)3]2, and [Zn(NCS)4]2, ions, respectively, with the isothiocyanato ligands binding the metal ion in a virtually linear fashion. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source]

Supramolecular interactions in the 2,6-bis(benzimidazol-2-yl)pyridine,terephthalic acid,water (2/1/4) cocrystal

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2010
Hailian Xiao
In the title compound, 2C19H13N5·C8H6O4·4H2O, the terephthalic acid molecule lies on a crystallographic inversion centre and the H atoms of one water molecule exhibit disorder. The maximum deviation of any atom from the mean plane through the C and N atoms of the 2,6-bis(benzimidazol-2-yl)pyridine molecule is only 0.161,(4),Å. In the crystal structure, the water molecules play an important role in linking the other molecules via hydrogen bonding. The structure forms a three-dimensional framework via strong intermolecular hydrogen bonding. In addition, there are ,,, stacking interactions between the imidazole, pyridine and benzene rings. [source]

3-Nitrophenol,4,4,-bipyridyl N,N,-dioxide (2/1): a DFT study and CSD analysis of DPNO molecular complexes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2010
Rodolfo Moreno-Fuquen
The title 2:1 complex of 3-nitrophenol (MNP) and 4,4,-bipyridyl N,N,-dioxide (DPNO), 2C6H5NO3·C10H8N2O2 or 2MNP·DPNO, crystallizes as a centrosymmetric three-component adduct with a dihedral angle of 59.40,(8)° between the planes of the benzene rings of MNP and DPNO (the DPNO moiety lies across a crystallographic inversion centre located at the mid-point of the C,C bond linking its aromatic rings). The complex owes its formation to O,H...O hydrogen bonds [O...O = 2.605,(3),Å]. Molecules are linked by intermolecular C,H...O and C,H...N interactions forming R21(6) and R22(10) rings, and R66(34) and R44(26) macro-rings, all of which are aligned along the [01] direction, and R22(10) and R21(7) rings aligned along the [010] direction. The combination of chains of rings along the [01] and [010] directions generates the three-dimensional structure. A total of 27 systems containing the DNPO molecule and forming molecular complexes of an organic nature were analysed and compared with the structural characteristics of the dioxide reported here. The N,O distance [1.325,(2),Å] depends not only on the interactions involving the O atom at the N,O group, but also on the structural ordering and additional three-dimensional interactions in the crystal structure. A density functional theory (DFT) optimized structure at the B3LYP/6-311G(d,p) level is compared with the molecular structure in the solid state. [source]

Donor,acceptor complex of a new bis-TTF donor containing a pyridine diester spacer with TCNQ as the acceptor: a disappointing system

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2010
Lakhemici Kaboub
A new bis-TTF donor (TTF is tetrathiafulvalene) containing a pyridine diester spacer, namely bis{2-[(6,7-tetramethylene-3-methylsulfanyltetrathiafulvalen-2-yl)sulfanyl]ethyl} pyridine-2,6-dicarboxylate,tetracyanoquinodimethane,dichloromethane (2/1/2), 2C33H33NO4S12·C12H4N4·2CH2Cl2, has been synthesized and its electron-donating ability determined by cyclic voltammetry. The electrical conductivity and crystal structure of this donor,acceptor (DA) complex with TCNQ (tetracyanoquinodimethane) as the acceptor are presented. The TCNQ moiety lies across a crystallographic inversion centre. In the crystal structure, TTF and TCNQ entities are arranged in alternate stacks; this feature, together with the bond lengths of the TCNQ molecule, suggest that the expected charge transfer has not occurred and that the D and A entities are in the neutral state, in agreement with the poor conductivity of the material (,RT = 2 × 10,6,S,cm,1). [source]

4,4,-Bis(2,2,2-trifluoroethoxymethyl)-2,2,-bipyridine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010
Norman Lu
As part of a homologous series of novel polyfluorinated bipyridyl (bpy) ligands, the title compound, C16H14F6N2O2, contains the smallest fluorinated group, viz. CF3. The molecule resides on a crystallographic inversion centre at the mid-point of the pyridine Cipso,Cipso bond. Therefore, the bpy skeleton lies in an anti conformation to avoid repulsion between the two pyridyl N atoms. Weak intramolecular C,H...N and C,H...O interactions are observed, similar to those in related polyfluorinated bpy,metal complexes. A ,,, interaction is observed between the bpy rings of adjacent molecules and this is probably a primary driving force in crystallization. Weak intermolecular C,H...N hydrogen bonding is present between one of the CF3CH2, methylene H atoms and a pyridyl N atom related by translation along the [010] direction, in addition to weak benzyl-type C,H...F interactions to atoms of the terminal CF3 group. It is of note that the O,CH2CF3 bond is almost perpendicular to the bpy plane. [source]

Poly[bis(,-4-benzoyl-1-isonicotinoylthiosemicarbazide-,2N:S)dichloridocadmium(II)]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2010
Yu-Bo Wang
The asymmetric unit of the title complex, [CdCl2(C14H12N4O2S)2]n, consists of one CdII ion located on the crystallographic inversion centre, one 4-benzoyl-1-isonicotinoylthiosemicarbazide ligand and one chloride ligand. The central CdII ion adopts a distorted octahedral coordination geometry formed by two pyridyl N atoms of two ligands, two S atoms of two other ligands and two chloride ligands. The thiosemicarbazide ligands act as bridges, linking the metal ions into a two-dimensional layered structure parallel to the bc plane. Intermolecular N,H...O hydrogen bonds and C,H..., interactions exist between adjacent layers. [source]

Bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one disolvate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009
Ann M. Chippindale
The title compound, [Cu(C4H8N3O2)2]·2C5H9NO, consists of a neutral copper complex, in which the CuII centre coordinates to two bis(methoxycarbimido)aminate ligands, solvated by two molecules of 1-methylpyrrolidin-2-one. The complex is planar and centrosymmetric, with the CuII centre occupying a crystallographic inversion centre and adopting approximately square-planar geometry. N,H...O hydrogen-bonding interactions exist between the amine NH groups of the ligands and the O atoms of the 1-methylpyrrolidin-2-one molecules. The associated units pack to form sheets. [source]

Sodium magnesium sulfate decahydrate, Na2Mg(SO4)2·10H2O, a new sulfate salt

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009
Evelyne M. S. Leduc
The structure of synthetic disodium magnesium disulfate decahydrate at 180,K consists of alternating layers of water-coordinated [Mg(H2O)6]2+ octahedra and [Na2(SO4)2(H2O)4]2, sheets, parallel to [100]. The [Mg(H2O)6]2+ octahedra are joined to one another by a single hydrogen bond, the other hydrogen bonds being involved in inter-layer linkage. The Mg2+ cation occupies a crystallographic inversion centre. The sodium,sulfate sheets consist of chains of water-sharing [Na(H2O)6]+ octahedra along b, which are then connected by sulfate tetrahedra through corner-sharing. The associated hydrogen bonds are the result of water,sulfate interactions within the sheets themselves. This is believed to be the first structure of a mixed monovalent/divalent cation sulfate decahydrate salt. [source]

Proton transfer versus nontransfer in compounds of the diazo-dye precursor 4-(phenyldiazenyl)aniline (aniline yellow) with strong organic acids: the 5-sulfosalicylate and the dichroic benzenesulfonate salts, and the 1:2 adduct with 3,5-dinitrobenzoic acid

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2009
Graham Smith
The structures of two 1:1 proton-transfer red,black dye compounds formed by reaction of aniline yellow [4-(phenyldiazenyl)aniline] with 5-sulfosalicylic acid and benzenesulfonic acid, and a 1:2 nontransfer adduct compound with 3,5-dinitrobenzoic acid have been determined at either 130 or 200,K. The compounds are 2-(4-aminophenyl)-1-phenylhydrazin-1-ium 3-carboxy-4-hydroxybenzenesulfonate methanol solvate, C12H12N3+·C7H5O6S,·CH3OH, (I), 2-(4-aminophenyl)-1-phenylhydrazin-1-ium 4-(phenyldiazenyl)anilinium bis(benzenesulfonate), 2C12H12N3+·2C6H5O3S,, (II), and 4-(phenyldiazenyl)aniline,3,5-dinitrobenzoic acid (1/2), C12H11N3·2C7H4N2O6, (III). In compound (I), the diazenyl rather than the aniline group of aniline yellow is protonated, and this group subsequently takes part in a primary hydrogen-bonding interaction with a sulfonate O-atom acceptor, producing overall a three-dimensional framework structure. A feature of the hydrogen bonding in (I) is a peripheral edge-on cation,anion association also involving aromatic C,H...O hydrogen bonds, giving a conjoint R12(6)R12(7)R21(4) motif. In the dichroic crystals of (II), one of the two aniline yellow species in the asymmetric unit is diazenyl-group protonated, while in the other the aniline group is protonated. Both of these groups form hydrogen bonds with sulfonate O-atom acceptors and these, together with other associations, give a one-dimensional chain structure. In compound (III), rather than proton transfer, there is preferential formation of a classic R22(8) cyclic head-to-head hydrogen-bonded carboxylic acid homodimer between the two 3,5-dinitrobenzoic acid molecules, which, in association with the aniline yellow molecule that is disordered across a crystallographic inversion centre, results in an overall two-dimensional ribbon structure. This work has shown the correlation between structure and observed colour in crystalline aniline yellow compounds, illustrated graphically in the dichroic benzenesulfonate compound. [source]

1,2,3-Trimethoxy-4-[(E)-2-phenylvinyl]benzene and (E,E)-1,4-bis(2,3,4-trimethoxyphenyl)buta-1,3-diene

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
Jana Sopková-de Oliveira Santos
The stilbene derivative 1,2,3-trimethoxy-4-[(E)-2-phenylvinyl]benzene, C17H18O3, (I), and its homocoupling co-product (E,E)-1,4-bis(2,3,4-trimethoxyphenyl)buta-1,3-diene, C22H26O6, (II), both have double bonds in trans conformations in their conjugated linkages. In the structure of stilbene (I), the aromatic rings deviate significantly from coplanarity, in contrast with coproduct (II), the core of which is rigorously planar. The deviation in stilbene (I) seems to be driven by intermolecular electrostatic interactions. Diene (II) sits on a crystallographic inversion centre, which bisects the conjugated linkage. [source]

An unusual two-dimensional hydrogen-bonding network in bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2008
Miguel Angel Harvey
The title compound, 2C14H13N2+·S2O82,·2H2O, is a protonated amine salt which is formed from two rather uncommon ionic species, namely a peroxodisulfate (pds2,) anion, which lies across a crystallographic inversion centre, and a 2,9-dimethyl-1,10-phenanthrolin-1-ium (Hdmph+) cation lying in a general position. Each pds2, anion binds to two water molecules through strong water,peroxo O,H...O interactions, giving rise to an unprecedented planar network of hydrogen-bonded macrocycles which run parallel to (100). The atoms of the large R88(30) rings are provided by four water molecules bridging in fully extended form (...H,O,H...) and four pds2, anions alternately acting as long (...O,S,O,O,S,O...) and short (...O,S,O...) bridges. The Hdmph+ cations, in turn, bind to these units through hydrogen bonds involving their protonated N atoms. In addition, the crystal structure also contains ,,, and aromatic,peroxo C,H...O interactions. [source]

A new coordination mode of 6-methylnicotinic acid in trans -tetraaquabis(6-methylpyridine-3-carboxylato-,O)cobalt(II) tetrahydrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2007
Boris-Marko Kukovec
The title compound, [Co(C7H6NO2)2(H2O)4]·4H2O, contains a CoII ion lying on a crystallographic inversion centre. The CoII ion is octahedrally coordinated by two 6-methylpyridine-3-carboxylate ligands in axial positions [Co,O = 2.0621,(9),Å] and by four water molecules in the equatorial plane [Co,O = 2.1169,(9) and 2.1223,(11),Å]. There are also four uncoordinated water molecules. The 6-methylpyridine-3-carboxylate ligands are bound to the CoII ion in a monodentate manner through a carboxylate O atom. There is one strong intramolecular O,H...O hydrogen bond, and six strong intermolecular hydrogen bonds of type O,H...O and one of type O,H...N in the packing, resulting in a complex three-dimensional supramolecular structure. [source]

catena -Poly[[dinitratocadmium(II)]bis[,-bis(2-methyl-1H -imidazol-1-yl)methane-,2N3:N3,]]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2007
Chuan-Ming Jin
The title compound, [Cd(NO3)2(C9H12N4)2]n, has a one-dimensional double-bridged chain polymer structure with a 16-membered macrometallacyclic tetragonal structural motif. The CdII ion occupies a crystallographic inversion centre and is coordinated by four equatorial N atoms from four distinct bis(2-methylimidazol-1-yl)methane ligands and two apical nitrate O atoms to form a slightly distorted octahedral coordination geometry. [source]

Tetraaquabis(2-methoxybenzaldehyde isonicotinoylhydrazone)cadmium(II) dinitrate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2007
Zhongwu Fu
The CdII centre in the title complex, [Cd(C14H13N3O2)2(H2O)4](NO3)2, occupies a crystallographic inversion centre and is coordinated by two donor N atoms from two 2-methoxybenzldehyde isonicotinoylhydrazone ligands and by four O atoms from four coordinated water molecules, giving a slightly distorted octahedral geometry. There is an extended three-dimensional network structure resulting from O,H...O hydrogen bonds between coordinated water and nitrate anions, and between coordinated water and carbonyl O atoms, and from N,H...O hydrogen bonds between NH groups and nitrate O atoms. [source]

catena -Poly[[bis­(,2 -4-methyl­benzo­ato-,2O:O,)disilver(I)(Ag,Ag)]-,2 -di-2-pyridylamine-,2N2:N2,] and catena -poly[[(di-2-pyridylamine-,N2)(,2 -4-nitro­benzoato-,2O:O,)disilver(I)(Ag,Ag)]-,3 -4-nitro­benzoato-,3O:O,:O,]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2007
Mamiko Odoko
Both title compounds are polynuclear polymeric complexes with binuclear units. In the former compound, [Ag2(C8H7O2)2(C10H9N3)]n, the two AgI atoms display distorted square-planar coordinations. This compound contains a twofold axis and a crystallographic inversion centre, and di-2-pyridylamine (DPA) ligands crosslink adjacent binuclear units to form infinite polymeric chains. Crystal packing is stabilized by van der Waals inter­actions and partial ,,, stacking inter­actions between the chains. The latter compound, [Ag2(C7H4NO4)2(C10H9N3)]n, contains crystallographic inversion centres and the two AgI atoms exhibit two types of distorted square-pyramidal coordination. Ag,Ag argentophilic inter­actions and Ag,O crosslinking between adjacent binuclear units contribute to form infinite polymeric chains. Weak ,,, stacking inter­actions are observed in the polymer chain. Crystal packing is stabilized by C,H,O hydrogen bonds and by weak ,,, stacking inter­actions. [source]

Tris{bis­[hydro­tris(1-pyrazolyl)­borato-,3N2,N2,,N2,,]iron(III)} hexaiso­thio­cyanato­iron(III)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2004
Shi Wang
The title compound, [Fe(C9H10BN6)2]3[Fe(NCS)6] or [FeIII(Tp)2]3[FeIII(NCS)6] [Tp is hydro­tris(1-pyrazolyl)­borate], crystallizes in space group ; the asymmetric unit comprises one-half of an [Fe(Tp)2]+ cation, with its Fe atom on a crystallographic inversion centre, and one-sixth of an [Fe(NCS)6]3, anion, on a site of symmetry. The anions and cations are stacked into a three-dimensional supramolecular aggregate via two distinct types of weak C,H,, interactions. [source]

Square-grid coordination networks of (5,10,15,20-tetra-4-pyridylporphyrinato)zinc(II) in its clathrate with two guest molecules of 1,2-dichlorobenzene: supramolecular isomerism of the porphyrin self-assembly

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2009
Rajesh Koner
The title compound, (5,10,15,20-tetra-4-pyridylporphyrinato)zinc(II) 1,2-dichlorobenzene disolvate, [Zn(C40H24N8)]·2C6H4Cl2, contains a clathrate-type structure. It is composed of two-dimensional square-grid coordination networks of the self-assembled porphyrin moiety, which are stacked one on top of the other in a parallel manner. The interporphyrin cavities of the overlapping networks combine into channel voids accommodated by the dichlorobenzene solvent. Molecules of the porphyrin complex are located on crystallographic inversion centres. The observed two-dimensional assembly mode of the porphyrin units represents a supramolecular isomer of the unique three-dimensional coordination frameworks of the same porphyrin building block observed earlier. The significance of this study lies in the discovery of an additional supramolecular isomer of the rarely observed structures of metalloporphyrins self-assembled directly into extended coordination polymers without the use of external ligand or metal ion auxiliaries. [source]

A new polymorph of triphenylmethylamine: the effect of hydrogen bonding

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009
Victor N. Khrustalev
Crystallization of the hexane reaction mixture after treatment of LiGe(OCH2CH2NMe2)3 with Ph3CN3 gives rise to a new triclinic (space group P) polymorph of triphenylmethylamine, C19H17N, (I), containing dimers formed by N,H...N hydrogen bonds, whereas the structure of the known orthorhombic (space group P212121) polymorph of this compound, (II), consists of isolated molecules. While the dimers in (I) lie across crystallographic inversion centres, the molecules are not truly related by them. The centrosymmetric structure is due to the statistical disordering of the amino H atoms participating in the N,H...N hydrogen-bonding interactions, and thus the inversion centre is superpositional. The conformations and geometric parameters of the molecules in (I) and (II) are very similar. It was found that the polarity of the solvent does not affect the capability of triphenylmethylamine to crystallize in the different polymorphic modifications. The orthorhombic polymorph, (II), is more thermodynamically stable under normal conditions than the triclinic polymorph, (I). The experimental data indicate the absence of a phase transition in the temperature interval 120,293,K. The densities of (I) (1.235,Mg,m,3) and (II) (1.231,Mg,m,3) at 120,K are practically equal. It would seem that either the kinetic factors or the effects of the other products of the reaction facilitating the hydrogen-bonded dimerization of triphenylmethylamine molecules are the determining factor for the isolation of the triclinic polymorph (I) of triphenylmethylamine. [source]

Azetidine, pyrrolidine and hexamethyleneimine at 170,K

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2008
Andrew D. Bond
The crystal structures of the cyclic amines azetidine (C3H7N), pyrrolidine (C4H9N) and hexamethyleneimine (homopiperidine, C6H13N), of the series (CH2)nNH, with n = 3, 4 and 6, respectively, have been determined at 170,K, following in situ crystallization from the melt. These structures provide crystallographic data to complete the homologous series of cyclic amines (CH2)nNH, for n = 2,6. Azetidine and pyrrolidine contain chains propagating along 21 screw axes, in which the molecules are linked by co-operative N,H...N hydrogen bonds. Azetidine has two molecules in its asymmetric unit, while pyrrolidine has only one. Hexamethyleneimine contains tetrameric hydrogen-bonded rings formed about crystallographic inversion centres, with two molecules in its asymmetric unit. The observation of crystallographically distinct molecules in the hydrogen-bonded chains of azetidine and cyclic hydrogen-bonded motifs in hexamethyleneimine is consistent with expectations derived from comparison with monoalcohols forming chains or rings by co-operative O,H...O hydrogen bonds. The next member of the cyclic amine series, heptamethyleneimine, forms a cubic plastic phase on cooling from the melt. [source]

catena -Poly[[bis­(,2 -4-methyl­benzo­ato-,2O:O,)disilver(I)(Ag,Ag)]-,2 -di-2-pyridylamine-,2N2:N2,] and catena -poly[[(di-2-pyridylamine-,N2)(,2 -4-nitro­benzoato-,2O:O,)disilver(I)(Ag,Ag)]-,3 -4-nitro­benzoato-,3O:O,:O,]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2007
Mamiko Odoko
Both title compounds are polynuclear polymeric complexes with binuclear units. In the former compound, [Ag2(C8H7O2)2(C10H9N3)]n, the two AgI atoms display distorted square-planar coordinations. This compound contains a twofold axis and a crystallographic inversion centre, and di-2-pyridylamine (DPA) ligands crosslink adjacent binuclear units to form infinite polymeric chains. Crystal packing is stabilized by van der Waals inter­actions and partial ,,, stacking inter­actions between the chains. The latter compound, [Ag2(C7H4NO4)2(C10H9N3)]n, contains crystallographic inversion centres and the two AgI atoms exhibit two types of distorted square-pyramidal coordination. Ag,Ag argentophilic inter­actions and Ag,O crosslinking between adjacent binuclear units contribute to form infinite polymeric chains. Weak ,,, stacking inter­actions are observed in the polymer chain. Crystal packing is stabilized by C,H,O hydrogen bonds and by weak ,,, stacking inter­actions. [source]

Poly[[di-,3 -acetato-di-,2 -aqua-diaqua-di-,3 -hydroxo-tricopper(II)] naphthalene-1,5-disulfonate]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2006
Li-Li Kong
The crystal structure of the title complex, {[Cu3(C2H3O2)2(OH)2(H2O)4](C10H6O6S2)}n, is built of infinite polymeric cationic {[Cu3(C2H3O2)2(H2O)4(OH)2]2+}n chains stretching along the a axis, with naphthalene-1,5-disulfonate (1,5-nds) anions in between. One independent CuII cation and the 1,5-nds anion occupy special positions on crystallographic inversion centres. Each CuII cation has an octa­hedral coordination environment formed by two carboxyl O atoms, two hydroxo O atoms and two water mol­ecules. The carboxyl­ate and hydroxo groups perform a bridging function, linking adjacent Cu atoms in the chain, with a shortest Cu,Cu distance of 2.990,(3),Å. The chains are further linked into a three-dimensional supra­molecular framework via hydrogen-bonding inter­actions involving the sulfonate groups of the 1,5-­nds dianions. [source]