PubMed Journal Database | Acta crystallographica. Section C, Crystal structure communications - Page: 3 
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Showing PubMed Articles 51–75 of 113 from Acta crystallographica. Section C, Crystal structure communications
The title dinuclear complex, (aqua-1κO)tetrakis(μ-2,3-diphenylprop-2-enoato-1:2κ(2)O:O')bis(2,3-diphenylprop-2-enoato)-1κO;2κO-(ethanol-2κO)bis(1,10-phenanthroline)-1κ(2)N,N';2κ(2)N,N'-dilanthanum(III), [La(2)(C(15)H(11)O(2))(6)(C(12)H(8)N(2))(2)(C(2)H(5)OH)(H(2)O)], contains two similar La(III) centres with distorted [LaO(6)N(2)] bicapped triganol-prismatic coordination polyhedra formed by six phenylcinnamate (PCA(-) or 2,3-diphenylprop-2-enoate) ligands, two 1,10-phenanthroline (phen) ligands, a c...
Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ(2)O(1):O(3))bis(2,2'-bi-1H-imidazole-κ(2)N(3),N(3'))zinc.
The title compound, [Zn(2)(C(9)H(4)O(6))(2)(C(6)H(6)N(4))(2)], consists of two Zn(II) ions, two 5-carboxybenzene-1,3-dicarboxylate (Hbtc(2-)) dianions and two 2,2'-bi-1H-imidazole (bimz) molecules. The Zn(II) centre is coordinated by two carboxylate O atoms from two Hbtc(2-) ligands and by two imidazole N atoms of a bimz ligand, in a distorted tetrahedral coordination geometry. Two neighbouring Zn(II) ions are bridged by a pair of Hbtc(2-) ligands, forming a discrete binuclear [Zn(2)(Hbtc)(2)(bimz)(2)] stru...
Tetrakis(tetramethylammonium) tricarbonatodioxidouranate octahydrate.
The environment of the U atom in the title compound, (C(4)H(12)N)(4)[UO(2)(CO(3))(3)]·8H(2)O, presents a typical hexagonal bipyramidal geometry found in many actinide complexes. It is a model for actinide species and consists of common environmental moieties (carbonate, water and ammonia species). The structure displays a sheet-like hydrogen-bonding network formed from crystallization water molecules and carbonate ligands. The compound is isomorphous with a previously described Np isolog [Grigorev et al. (...
A new triclinic polymorph of the title compound, [PdCl(2)(C(18)H(15)P)(2)], has two independent molecules in the unit cell, with the Pd atoms located on inversion centres. One molecule has an eclipsed conformation, whereas the second molecule adopts a gauche conformation. The molecules with a gauche conformation are involved in weak intermolecular C-H...Cl-Pd interactions with symmetry-related molecules. It is suggested that C-H...Cl-Pd interactions are mainly responsible for the existence of conformational...
The reaction of (Et(4)N)[Tp*WS(3)] [Tp* = hydrogen tris(3,5-dimethylpyrazol-1-yl)borate] with one or two equivalents of CuBr afforded the [1 + 1] and [1 + 2] addition products (Et(4)N)[Tp*WS(μ-S)(2)(CuBr)] {or (C(8)H(20)N)[CuWBr(C(15)H(22)BN(6))S(3)], (I)} and (Et(4)N)[Tp*W(μ(3)-S)(μ-S)(2)(CuBr)(2)] {or (C(8)H(20)N)[Cu(2)WBr(2)(C(15)H(22)BN(6))S(3)], (II)}. The anion of (I) contains a [W(μ-S)(2)Cu] core formed by the addition of one CuBr unit to the [Tp*WS(3)] species. The anion of (II) has a bu...
The title compound, {[Ag(C(13)H(14)N(2))](C(10)H(6)O(6)S(2))(0.5)·2H(2)O}(n), (I), features a three-dimensional supramolecular sandwich architecture that consists of two-dimensional cationic layers composed of polymeric chains of silver(I) ions and 1,3-bis(4-pyridyl)propane (bpp) ligands, linked by Ag...Ag and π-π interactions, alternating with anionic layers in which uncoordinated naphthalene-1,5-disulfonate (nds(2-)) anions and solvent water molecules form a hydrogen-bonded network. The asymmetric unit...
Reaction of a mixture of AgOAc, Lawesson's reagent [2,4-bis(4-methoxyphenyl)-1,3-dithiadiphosphetane-2,4-disulfide] and 1,3-bis(diphenylphosphanyl)propane (dppp) under ultrasonic treatment gave the title compound, {[Ag(C(9)H(12)O(2)PS(2))(C(27)H(26)P(2))]·CHCl(3)}(n), a novel one-dimensional chain based on the in situ-generated bipodal ligand [ArP(OEt)S(2)](-) (Ar = 4-methoxyphenyl). The compound consists of bidentate bridging 1,3-bis(diphenylphosphanyl)propane (dppp) and in situ-generated bidentate chelat...
The title compound, [Cu(4)(C(7)H(4)ClO(2))(4)(C(6)H(6)NO)(4)], consists of isolated tetranuclear clusters, where the Cu(2+) cations are five- and sixfold coordinated by O atoms from the 4-chlorobenzoate anions and by pyridine N and methanolate O atoms from bidentate 2-pyridylmethanolate ligands. While three Cu atoms are six-coordinated by an NO(5) donor set forming distorted octahedra, the fourth Cu atom is five-coordinated by an NO(4) donor set forming a distorted tetragonal-pyramidal coordination around t...
The supramolecular architecture in 4,4'-bipyridinium bis(hydrogen oxalate).
The asymmetric unit of the title compound, C(10)H(10)N(2)(2+)·2C(2)HO(4)(-), consists of one half of a 4,4'-bipyridinium cation, which has inversion symmetry, and a hydrogen oxalate anion, in which an intramolecular hydrogen bond exists. The cations and anions are connected by O-H...O, N-H...O and C-H...O hydrogen bonds, forming a two-dimensional network, whereas π-π stacking interactions involving the 4,4'-bipyridinium cations lead to the formation of a three-dimensional supramolecular structure. An unu...
5:1 and 2:1 cocrystals of 2,3,4,5,6-pentafluorophenol with phenazine.
2,3,4,5,6-Pentafluorophenol (pFp), unlike phenol, forms cocrystals with the weak heteroaromatic base phenazine (phz). Two types of cocrystals were prepared, (I) with a high content of pFp, 2,3,4,5,6-pentafluorophenol-phenazine (5/1), 5C(6)HF(5)O·C(12)H(8)N(2), and (II) with a 2:1 pFp-phz molar ratio, 2,3,4,5,6-pentafluorophenol-phenazine (2/1), 2C(6)HF(5)O·C(12)H(8)N(2). In both forms, homostacks are formed by the heterocyclic base and phenol molecules and no aryl-perfluoroaryl stacking interactions occur...
In the crystal structures of the diastereoisomers of O-tosylcinchonidine [(9R)-cinchon-9-yl 4-methylbenzenesulfonate], (I), and O-tosylcinchonine [(9S)-cinchon-9-yl 4-methylbenzenesulfonate], (II), both C(26)H(28)N(2)O(3)S, both molecules are in an anti-closed conformation and, in each case, the position of the aryl ring of the tosylate system is influenced by an intramolecular C-H...O hydrogen bond. The molecular packing in (I) is influenced by weak intermolecular C-H...O and C-H...π interactions. The cry...
The title terephthalic acid derivatives, namely 2,5-dimethoxyterephthalic acid, C(10)H(10)O(6), (I), and 2,5-diethoxyterephthalic acid, C(12)H(14)O(6), (II), exhibit nearly planar molecular structures, with maximum deviations from the least-squares planes calculated for all non-H atoms of 0.0418 (6) and 0.0902 (10) Å for (I) and (II), respectively. The molecules of both title compounds contain an inversion centre and thus the asymmetric unit of both crystal structures consists of only half a molecule...
1,2-Bis(pyridin-2-ylmethyl)sulfanylethane and its dimorphic hydrochloride salt.
Although having been described as a liquid in the literature for 41 years, 1,2-bis[(pyridin-2-ylmethyl)sulfanyl]ethane, C(14)H(16)N(2)S(2), (I), has now been obtained as monoclinic crystals via a new and convenient method of purification. Molecules of (I) are located on crystallographic inversion centres and are held together by C-H...N and C-H...S interactions, resulting in the formation of a three-dimensional network structure. In addition, two polymorphs of the corresponding hydrochloride salt, 2-[({2-[(...
The title compound [systematic name (6S,12S)-methyl 6-(allyloxymethyl)-12-isopropyl-2,2,9,9-tetramethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oate], C(21)H(37)N(3)O(7), containing the little studied O-allyl-L-serine residue [Ser(All)], crystallizes in the monoclinic space group C2 with one molecule in the asymmetric unit. The compound is an analogue of the Ser140-Val142 segment of the water channel aquaporin-4 (AQP4). It forms a distorted type-II β-turn with a P(II)-3(10L)-P(II) backbone conformatio...
(E)-4-2-(3,4,5-Trimethoxyphenyl)ethenylnitrobenzene and its `bridge-flipped' analogues.
The solid-state structures of three push-pull acceptor-π-donor (A-π-D) systems differing only in the nature of the π-spacer have been determined. (E)-1-Nitro-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene, C(17)H(17)NO(5), (I), and its `bridge-flipped' imine analogues, (E)-3,4,5-trimethoxy-N-(4-nitrobenzylidene)aniline, C(16)H(16)N(2)O(5), (II), and (E)-4-nitro-N-(3,4,5-trimethoxybenzylidene)aniline, C(16)H(16)N(2)O(5), (III), display different kinds of supramolecular networks, viz. corrugated planes, a he...
Redetermination of Na(3)TaF(8).
The crystal structure of trisodium octafluoridotantalate, Na(3)TaF(8), has been redetermined using diffractometer data collected at 153 K, resulting in more accurate bond distances and angles than obtained from a previous structure determination based on film data. The structure is built from layers running along [101], which are formed by distorted [TaF(8)] antiprisms and [NaF(6)] rectangular bipyramids sharing edges and corners. The individual layers are separated by eight-coordinated Na ions. Two atoms i...
Redetermination of iron dialuminide, FeAl(2).
The crystal structure of iron dialuminide [Corby & Black (1973). Acta Cryst. B29, 2669-2677] has been redetermined on a single crystal synthesized from the elements by arc melting. The compound crystallizes in the triclinic space group P-1 with 19 atoms per unit cell, one Fe site being on an inversion centre. The crystal structure can be described as an inclusion-plus-deformation derivative of the orthorhombic YPd(2)Si structure type.
Polyaqua(mu(7)-ethylenediaminetetraacetato)dicadmium(II) monohydrate.
The title compound, {[Cd(2)(C(10)H(12)N(2)O(8))(H(2)O)].H(2)O}(n), consists of two crystallographically independent Cd(II) cations, one ethylenediaminetetraacetate (edta) tetraanion, one coordinated water molecule and one solvent water molecule. The coordination of one of the Cd atoms, Cd1, is composed of five O atoms and two N atoms from two tetraanionic edta ligands in a distorted pentagonal-bipyramidal coordination geometry. The other Cd atom, Cd2, is six-coordinated by five carboxylate O atoms from five...
Ferrocene compounds: methyl 1'-aminoferrocene-1-carboxylate.
The title compund, [Fe(C(5)H(6)N)(C(7)H(7)O(2))], features one strong intermolecular hydrogen bond of the type N-H...O=C [N...O = 3.028 (2) A] between the amine group and the carbonyl group of a neighbouring molecule, and vice versa, to form a centrosymmetric dimer. Furthermore, the carbonyl group acts as a double H-atom acceptor in the formation of a second, weaker, hydrogen bond of the type C-H...O=C [C...O = 3.283 (2) A] with the methyl group of the ester group of a second neighbouring molecule at (x, -y...
We report the synthesis of the 2,2'-[2,5-bis(carboxymethoxy)-1,4-phenylene]diacetic acid (TALH(4)) ligand and the structures of its adducts with ammonium, namely diammonium 2,2'-[2,5-bis(carboxymethyl)-1,4-phenylenedioxy]diacetate, 2NH(4)(+).C(14)H(12)O(10)(2-), (I), lanthanum, namely poly[[aquabis[mu(4)-2,2'-(2-carboxylatomethyl-5-carboxymethyl-1,4-phenylenedioxy)diacetato]dilanthanum(III)] monohydrate], {[La(2)(C(14)H(11)O(10))(2)(H(2)O)].H(2)O}(n), (II), and zinc cations, namely poly[[{mu(4)-2,2'-[2,5-bi...
The asymmetric unit of the title compound, [Pb(2)(C(8)H(4)O(4))(2)(C(18)H(11)N(5))(2)](n), contains two Pb(II) atoms, two benzene-1,4-dicarboxylate (1,4-bdc) dianions and two 6-(4-pyridyl)-5H-imidazolo[4,5-f][1,10]phenanthroline (L) ligands. Each Pb(II) atom is eight-coordinated by three N atoms from two different L ligands and five carboxylate O atoms from three different 1,4-bdc dianions. The two 1,4-bdc dianions (1,4-bdc(1) and 1,4-bdc(2)) show different coordination modes. Each 1,4-bdc(1) coordinates to...
In the tetranuclear copper complex tetrakis[mu-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)-1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate, [Cu(I)(2)Cu(II)(2)(C(12)H(8)N(5))(6)].2H(2)O, the asymmetric unit is composed of one Cu(I) center, one Cu(II) center, three anionic 3,5-bis(2-pyridyl)-1,2,4-triazole (2-BPT) ligands and one solvent water molecule. The Cu(I) and Cu(II) centers exhibit [Cu(I)N(4)] tetrahedral and [Cu(II)N(6)] octahedral coordination environments, respectively. The three...
The Cr(4)O(4) hetero-cubane-centered octachromium(III) cluster [Cr(8)(PhCO(2))(16)O(4)] crystallizes from fluorobenzene-acetonitrile as dodeca-mu(2)-benzoato-tetrabenzoatotetra-mu(4)-oxido-octachromium(III) acetonitrile tetrasolvate dihydrate, [Cr(8)(C(7)H(5)O(2))(16)O(4)].4C(2)H(3)N.2H(2)O, (I). Crystals produced by this method are significantly more stable than the originally published dichloromethane pentasolvate, [Cr(8)(PhCO(2))(16)O(4)].5CH(2)Cl(2) [Atkinson et al. (1999). Chem. Commun. pp. 285-286], l...
Two cobalt(III) mono-dimethylglyoximates isolated from one reaction.
The reaction of cobalt(II) nitrate hexahydrate with dimethylglyoxime (DMGH(2)) and 1,10-phenanthroline (phen) in a 1:1:2 molar ratio results in two Co(III) mono-dimethylglyoximates having two chelating phen ligands in cis positions and the Co(III) atom coordinated by six N atoms in a distorted octahedral coordination geometry. The isolated products differ in the deprotonation state of the DMGH(2) ligand. In [mu-hydrogen bis(N,N'-dioxidobutane-2,3-diimine)]tetrakis(1,10-phenanthroline)cobalt(III) trinitrate...
Hexaaquanickel(II) disulfato(1,4,8,11-tetraazacyclotetradecane)nickelate(II) dihydrate.
The title compound, [Ni(H(2)O)(6)][Ni(SO(4))(2)(C(10)H(24)N(4))].2H(2)O, is an unusual compound in that it is composed of a hexaaqua complex, formally a dication, and a mixed-donor complex (four N and two O atoms), formally a dianion, with substantial charge separation between the two nickel centres (6.536 A). The homoleptic dication complex consists of the weaker-field ligands, whilst the dianion retains the coordination of all the higher-field donors. Both nickel ions are located at centres of symmetry. T...
