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The crystal structure of the polymeric title complex, [CuCl2(C3H6N4)] n, has been solved from laboratory X-ray powder diffraction data collected at room temperature. The structural model obtained was refined with the Rietveld method using geometric soft restraints. There are two Cu atoms, two Cl atoms and one 1,5-dimethyl­tetra­zole ligand in the asymmetric unit. Both Cu atoms lie on inversion centres and adopt essentially elongated octa­hedral coordination. Within the octa­hedra, the elongated axial positions are occupied by Cl atoms, while two Cl and two N atoms (N3 and N4 of the tetra­zole ring) are in equatorial sites. Each Cl atom forms an asymmetric bridge between neighbouring Cu atoms, which are also bridged via the N3—N4 bond of the tetra­zole ring. These bridges result in the formation of polymeric chains, running along the a axis, with weak C—H⋯Cl hydrogen bonds crosslinking the chains. [ABSTRACT FROM AUTHOR]

The title compound, [Cd(C6H4NO2)2(H2O)2]n, forms a one-dimensional chain structure based on a Cd atom with approximate pentagonal bipyramidal coordination geometry and two nicotinate ligands in different coordination modes. One acts as a tridentate ligand, chelating one Cd atom through the carboxylate group while simultaneously binding to a second symmetry-related Cd atom through the pyridine N atom; the other acts only as a bidentate ligand through its carboxylate group. Hydrogen bonds utilizing the coordinated water molecules, uncoordinated nitrogen and carboxylate O atoms as acceptors link the chains. [ABSTRACT FROM AUTHOR]

This paper reports a new partially oxidized triphylite-type phosphate (lithium iron phosphate), which has been synthesized hydrothermally at 973 K and 0.1 GPa. The structure is similar to that of natural triphylite, LiFe(PO4), and is characterized by two chains of edge-sharing octahedra parallel to the b axis. The weakly distorted M1 octahedra contain Li atoms, whereas the more strongly distorted M2 octahedra contain FeII and FeIII atoms. Refined site occupancies and bond-valence analysis show the presence of FeIII and vacancies on the M2 site, mainly explained by the substitution mechanism 3 FeII = 2 FeIII + vacancies. [ABSTRACT FROM AUTHOR]

Examines the role of low-temperature structure determinations of 1,4-diethynyl and 1,3,5-triethynylbenzenes in showing the interaction between H atoms and the triple bonds of adjacent molecules. Assessment of systems containing aromatic nitro groups; Ascertion of the nature of interactions of the methoxy O atoms; Achievement of definitive locations of all H atoms in the x-ray sense.

The mol­ecules of the title compound, C10H8O2, are linked by two O—H⋯O hydrogen bonds, which form infinite chains with a graph-set descriptor of C(6). These chains are linked into puckered (100) sheets of R44(8) and R44(24) rings. Adjacent sheets are connected by weak C—H⋯π and π–π inter­actions into a continuous three-dimensional network. [ABSTRACT FROM AUTHOR]

The compounds catena-poly[ p-phenyl­enediammonium [[diiodo­lead(II)]-di-μ-iodo] dihydrate], {(C6H10N2)[PbI4]·2H2O} n, (I), and catena-poly[bis­(3,5-dimethyl­anilinium) [[diiodo­lead(II)]-di-μ-iodo]], {(C8H12N)2[PbI4]} n, (II), crystallize as organic–inorganic hybrids. As such, the structures consist of chains of [PbI2]− units extending along the c axis in (I) and along the b axis in (II). The asymmetric unit in (I) contains one Pb atom on a site of 2/ m symmetry, two I atoms and a water molecule on mirror planes, and a p-phenyl­enediammonium mol­ecule that sits around a site of 2/ m symmetry with the C and N atoms on a mirror plane. In (II), the Pb atom is on a twofold axis and the two I atoms are on general positions. Each Pb atom is octa­hedrally coordinated to six I atoms, arranged as chains of edge-sharing octa­hedra. Both compounds undergo hydrogen-bonding inter­actions between the ammonium groups and the I atoms. In addition, there are hydrogen bonds between the water mol­ecules and the ammonium groups and halides in (I), and between the ammonium groups and the ring systems in (II). [ABSTRACT FROM AUTHOR]

The mol­ecules of N, N′-bis­(2-pyridylmeth­yl)ferrocene-1,1′-diyl­dicarboxamide, [Fe(C12H11N2O)2], contain intra­molecular N—H⋯N hydrogen bonds and are linked into sheets by three independent C—H⋯O hydrogen bonds. The mol­ecules of the isomeric compound N, N′-bis­(3-pyridylmeth­yl)ferrocene-1,1′-diyldicarboxamide lie across inversion centres, and the mol­ecules are linked into sheets by a combination of N—H⋯N hydrogen bonds and π–π stacking inter­actions between pyridyl groups. [ABSTRACT FROM AUTHOR]

The Cd atom in bis­[bis­(3,5-dimethyl­pyrazol-1-yl)­methane]­bis­(isothio­cyanato)­cadmium(II), [Cd(NCS)2(C11H16N4)2], is octa­hedrally coordinated by four N atoms from two bis­(3,5-dimethyl­pyrazol­yl)methane (dmpzm) ligands and two isothio­cyanate ligands. The mol­ecule has a crystallographic center of symmetry located at the Cd atom. There are two intra­molecular C—H⋯N inter­actions, each of which is formed between the methyl­ene group of a dmpzm ligand and the N atom of an isothio­cyanate ligand. On the other hand, in catena-poly[[di-μ-dicyanamidato-bis­{[bis­(3,5-dimethyl­pyrazol-1-yl)­methane]cadmium(II)}]-di-μ-dicyanamidato], [Cd2(C2N3)4(C11H16N4)2] n, each Cd atom is octa­hedrally coordinated by two N atoms from one dmpzm ligand and four N atoms from four bridging dicyanamide (dca) anions. Two Cd atoms are bridged by a pair of dca anions, forming a dimeric [Cd2(μ-dca)2(dmpzm)2] unit. Another two pairs of dca anions further link this unit with neighboring units to form a brick-wall layer parallel to (100). A C—H⋯N interaction between the methylene group of one dmpzm ligand in one layer and a coordinating N atom of a dca ligand in an adjacent layer completes a three-dimensional network. [ABSTRACT FROM AUTHOR]

The title complex, [Li2(D2O)6][Li(C9H27SSiO3)2]2·2D2O, is the first compound with an S— M bond ( M = alkali metal) within an unusual type of lithate anion, [Li(S R)2]− {where R is Si[OC(CH3)3]3}. There is a centre of symmetry located in the middle of the Li2O2 ring of the cation. All Li atoms are four-coordinate, with LiO4 (cations) and LiO2S2 (anions) cores. The singly charged [Li(S R)2]− anions are well separated from the doubly charged [Li2(D2O)6]2+ cations; the distance between Li atoms from differently charged ions is greater than 5 Å. Both ion types are held within an extended network of O—D⋯O and O—D⋯S hydrogen bonds. [ABSTRACT FROM AUTHOR]

Molecules of 3-nitrophthalimide, C8H4N2O4, are linked into sheets by a combination of one N—H…O hydrogen bond [H…O = 1.99 Å, N…O = 2.8043 (14) Å, and N—H…O = 176°] and two independent C—H…O hydrogen bonds [H…O = 2.36 and 2.56 Å, C…O = 3.1639(16) and 3.4386 (16) Å, and C—H…O = 142 and 153°], and these sheets are linked into pairs by a single π-π stacking interaction. Molecules of isomeric 4-nitrophthalimide are linked into sheets by a combination of one three-centre N-H…(O)2 hydrogen bond [H…O = 2.14 and 2.55 Å, N…O = 2.974 (3) and 3.231 (3) Å, N—H…O = 151 and 131°, and O…H…O = 76°] and two independent two-centre C-H…O hydrogen bonds [H…O = 2.38 and 2.54 Å, C…O = 3.257 (4) and 3.452 (4) Å, and C—H…O = 156 and 168°]. [ABSTRACT FROM AUTHOR]

Our prediction that phase II of dipotassium hydrogen chromatoarsenate, K2[HCr2AsO10], is ferroelectric, based on the analysis of the atomic coordinates by Averbuch­Pouchot, Durif &Guitel [Acta Cryst. (1978), B34, 3725–3727], led to an independent redetermination of the structure using two separate crystals. The resulting improved accuracy allows the inference that the H atom is located in the hydrogen bonds of length 2.555 (5) Å which form between the terminal O atoms of shared AsO3OH tetrahedra in adjacent HCr2AsO102- ions. The largest atomic displacement of 0.586 Å between phase II and the predicted paraelectric phase I is by these two O atoms. The H atoms form helices of radius ∼0.60 Å about the 31 or 32 axes. Normal probability analysis reveals systematic error in seven or more of the earlier atomic coordinates. [ABSTRACT FROM AUTHOR]

The crystal structures of N,N-dimethylbiguanidium oxalate monohydrate, C4H13N52+·C2O42-·H2O, (I), and N,N-dimethylbiguanidium sulfate monohydrate, C4H13N52+·SO42-·H2O, (II), show that both compounds contain the same N,Ndimethylbiguanidium dication. In (I), two independent oxalate ions lie about inversion centres. Strong double hydrogen bonds, with D···A distances of 2.658 (2) and 2.830 (3) Å in (I), and 2.722 (3) and 2.815 (3) Å in (II), are present between N atoms of the N,N-dimethylbiguanidium moieties and either the carboxylate group of the oxalate anion or the sulfate anion. [ABSTRACT FROM AUTHOR]

Dicerium(IV) tetrachromate(VI) dihydrate, Ce2IV(CrO4)4·-2H2O, has been prepared from an acidic aqueous solution at room temperature. Its novel crystal structure, which was solved from single-crystal X-ray diffraction data, is built from isolated CrO4 tetrahedra and isolated Ce(O,H2O)n (n = 8 and 9) polyhedra. All atoms are in general positions. The mean Ce—O and Cr—O bond lengths are 2.358 and 1.651 Å, respectively. Comparisons are drawn with the structure of CeIV(CrO4)2·2H2O. [ABSTRACT FROM AUTHOR]

In the title compounds, trans-[PtI2(C11H14N2OS)2], (I), and trans-[PtBr2(C11H14N2OS)2], (II), respectively, intramolecular N-H···O (propylamine side) hydrogen bonds in the potentially bidentate thiourea ligands lock the carbonyl O atoms into six-membered rings, determining the S-monodentate mode of coordination of these ligands. Intramolecular N-H···X (X is I or Br) interactions (benzoylamine side) lead to slight distortions of the PtII coordination spheres from ideal square-planar geometry. The PtII ion is located on an inversion centre in both structures. [ABSTRACT FROM AUTHOR]

In the title compound, C29H35N2O2P, the stereogenic C center ce to the P atom, formed during the Pudovik condensation reaction between a deprotonated chiral diazaphosphole and benzaldehyde, has disordered substituents, giving a mixture of Cα-R and Cα-S diastereoisomers. Moreover, this compound crystallizes with two independent molecules in the asymmetric unit. The observed configuration at the Ca atom is 0.741 (6)-S mixed with 0.259 (6)-R, indicating diastereoisomeric enrichment during crystallization. Data from solution and solid-state studies consistently point to an epimerization process at the Ca atom. [ABSTRACT FROM AUTHOR]

The two new title complexes, [Mn(C5H3N6)2(H2O)2] and [Zn(C5H3N6)2(H2O)2], are isomorphous. In both compounds, the metal atom is located on an inversion center and is coordinated by four N atoms from two 5-(pyrazin-2-yl)-1 H-tetra­zolate anions in the basal plane and by two O atoms of water ligands in the apical positions to form a distorted octa­hedral geometry. Inter­molecular hydrogen-bond inter­actions between the uncoordinated N atoms of the tetra­zolate anions and the H atoms of the water mol­ecules lead to the formation of a three-dimensional network. [ABSTRACT FROM AUTHOR]

In the title compound, [CuCl2(C9H12N2O)], the CuII atom is coordinated by two Cl− anions and two N atoms of one O-ethyl 3-methyl­pyridine-2-carboximidic acid mol­ecule in a slightly distorted square-planar geometry, with Cu—N distances of 2.0483 (17) and 1.9404 (18) Å, and Cu—Cl distances of 2.2805 (10) and 2.2275 (14) Å. In addition, each CuII atom is connected by one Cl− anion and the CuII atom from a neighbouring mol­ecule, with Cu⋯Cl and Cu⋯Cu distances of 2.9098 (13) and 3.4022 (12) Å, respectively, and, therefore, a centrosymmetric dimer is formed. Adjacent mol­ecular dimers are connected by π–π stacking inter­actions between pyridine rings to form a zigzag mol­ecular chain. The mol­ecular chains are also enforced by N—H⋯Cl and C—H⋯Cl inter­actions. [ABSTRACT FROM AUTHOR]

Tetra­potassium cerium(IV) zirconium tetra­kis­(mono­phos­phate) crystallizes in the tetra­gonal system (space group I41/ amd). A complex disorder in K4CeZr(PO4)4 involves the mixing of Ce and Zr atoms on a single site with m2 symmetry and the splitting of P- and O-atom positions, equivalent to a rotation of the phosphate groups, to yield eight- and sixfold coordination environments around Ce and Zr, respectively. The K atoms are located in tunnels running parallel to the a and b axes. [ABSTRACT FROM AUTHOR]

BaY2Si3O10, barium diyttrium trisilicate, is a new silicate grown from a molybdate-based flux. The structure is based on zigzag chains, parallel to [010], of edge-sharing distorted YO6 octa­hedra, linked by horseshoe-shaped trisilicate groups and Ba atoms in irregular eight-coordination. The layered character of the structure is caused by a succession of zigzag chains and trisilicate groups in planes parallel to ( 01). The Ba atoms occupy narrow channels extending parallel to [100]. The mean Y—O, Si—O and Ba—O bond lengths are 2.268, 1.626 and 1.633, and 2.872 Å, respectively. The two symmetry-equivalent terminal SiO4 tetra­hedra in the Si3O10 unit adopt an eclipsed conformation with respect to the central SiO4 tetra­hedron; the Si—O—Si and Si—Si—Si angles are 136.35 (9) and 96.12 (4)°, respectively. One Ba, one Si and two O atoms are located on mirror planes; all remaining atoms are in general positions. The geometry of isolated trisilicate groups in inorganic compounds is briefly discussed. [ABSTRACT FROM AUTHOR]

A three-dimensional anionic framework built up from [ZnO4] tetra­hedra and planar [BO3] groups, stabilized by H atoms, has been found for hydrogen zinc oxide borate, H[Zn6O2(BO3)3]. Boron and one of the borate O atoms are on 18 e (2) positions. Triple units of [ZnO4] tetra­hedra sharing a common oxygen vertex on a 12 c (3) site and strong asymmetrical linear hydrogen bonds with the H atom [on a 12 c (3) position] disordered over a twofold axis are specific structural features of this zincoborate. There is evidence that the reported Zn4O(BO3)2 [Harrison, Gier & Stuky (1993). Angew. Chem. Int. Ed. Engl. 32, 724–726] corresponds to this structure. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Aliovalent KTP isomorphic compounds potassium chromium niobium oxide phosphate, KCr0.5Nb0.5OPO4, and potassium iron niobium oxide phosphate, KFe0.5Nb0.5OPO4, exhibit structures that differ from that of the non-centrosymmetric KTiOPO4. There are two crystallographically independent octa­hedral sites, M1 and M2, statistically occupied by Nb and Cr (or Fe) atoms. The M1O6 and M2O6 octa­hedra are connected alternately to form a chain with a cis– trans arrangement. The Nb atoms prefer the M2 sites arranged in a cis-like configuration. Each PO4 tetra­hedon has the P atom on a twofold axis. Site-splitting at the K-atom position is observed in both compounds. In the isomorphous structures, one Nb atom lies on an inversion centre and the other on a twofold axis. Similarly with the pairs of Fe/Cr sites, one is on an inversion centre and the other on a twofold axis. [ABSTRACT FROM AUTHOR]

In the title compound, {[Zn(C10H8N2)(H2O)4](C6H5O4S)2·3H2O} n, the Zn atom, the bipyridine ligand and one of water mol­ecules are located on twofold rotation axes. The Zn atom is coordinated by four O atoms from four water mol­ecules and two N atoms from two 4,4′-bipyridine mol­ecules in a distorted octa­hedral geometry. The Zn2+ ions are linked by the 4,4′-bipyridine mol­ecules to form a one-dimensional straight chain propagating along the c axis. The 4-hydroxy­benzene­sulfonate counter-ions are bridged by the solvent water mol­ecules through hydrogen bonds to generate a two-dimensional layer featuring large pores. In the crystal packing, the intra­layer pores form one-dimensional channels along the c axis, in which the one-dimensional [Zn(C10H8N2)(H2O)4]2+ chains are encapsulated. Electrostatic inter­actions between cations and anions and extensive hydrogen bonds result in a three-dimensional supra­molecular structure. [ABSTRACT FROM AUTHOR]

The title compound, octa­calcium copper penta­germanium octa­deca­oxide, represents a new inter­mediate phase between CaO and GeO2, and has not previously been reported in the literature. The structure consists of three different Ge sites, two of them on general 8 d positions, site symmetry 1, one on special position 4 d, site symmetry 2. Three of the five Ca sites occur on 8 d positions, site symmtery 1, one Ca is on 4 b with site symmetry and one Ca is on 4 c with site symmetry 2. All nine O atoms have symmetry 1 (8 d position). By sharing common edges, the Ca sites form infinite bands parallel to the c axis, and these bands are inter­connected by isolated GeO4 and Ge3O10 units. These (100) layers are stacked along a in an ABAB... sequence, with the B layer being inverted and displaced along b/2. [ABSTRACT FROM AUTHOR]

The structure of the cocrystallized 1:1 adduct of ( S, S)-4-amino-3,5-bis­(1-hydroxy­ethyl)-1,2,4-triazole and ( S, S)-1,2-bis­(2-hydroxy­propionyl)­hydrazine, C6H12N4O2·C6H12N2O4, has tetra­gonal symmetry. All eight O- and N-bound H atoms are involved in inter­molecular hydrogen bonds, resulting in infinite zigzag chains of the triazole mol­ecules, with the hydrazine mol­ecules filling the gaps between the chains and completing a three-dimensional hydrogen-bonded array. [ABSTRACT FROM AUTHOR]

The title complex, [Zn(C5H6O4)(H2O)] n, has a two-dimensional layer structure. The Zn atoms, in a geometry that is closer to trigonal bipyramidal than square pyramidal, are coordinated by two O atoms of a bidentate dimethyl­malonate ligand, two O atoms of monodentate dimethylmalonate ligands and one O atom from the aqua ligand. The crystal structure is characterized by the intra­layer motif of a hydrogen-bonded network. Neighboring layers are linked together to build up a three-dimensional network via van der Waals forces. [ABSTRACT FROM AUTHOR]

In the crystal structure of the title complex, poly[μ-1,4-bis­(1,2,4-triazol-1-yl)butane-di-μ-1,5-dicyanamido-cadmium(II)], [Cd(C2N3)2(C8H12N6)] n or [Cd(dca)2(btb)] n, where dca is dicyanamide and btb is 1,4-bis­(1,2,4-triazol-1-yl)butane, each CdII atom occupies a center of symmetry and is in a six-coordinated distorted octa­hedral environment. Four N atoms from four dca ligands fill the equatorial positions, and two N atoms from two btb ligands occupy the axial positions. The dca ligands adopt an end-to-end coordination mode and link the CdII atoms to form a 12-membered Cd(dca)2Cd ring, and neighboring rings extend along the b axis to form a [Cd(dca)2] n chain. The btb ligands, acting as bridging bidentate ligands, link the CdII atoms of adjacent one-dimensional [Cd(dca)2] n chains, forming a rhombic two-dimensional network. [ABSTRACT FROM AUTHOR]

The complex mol­ecule in the title compound, [Re(C9H6NS)Cl2O(C18H15OP)]·C3H6O, has distorted octa­hedral geometry. The Re=O bond occupies the position trans to the triphenyl­phosphine oxide O atom. The Re—Cl bond trans to the thiol­ate S atom is longer than that trans to the quinoline N atom, implying a stronger trans influence of the S atom. Intra- and inter­molecular π–π inter­actions are also observed between the π rings in the complex. [ABSTRACT FROM AUTHOR]

The VV atom in the title complex, [V(C16H16N5S)O2], is five-coordinate in a highly distorted square-pyramidal geometry, with the pyridyl N, the azomethine N and the thiol­ate S atoms of the di-2-pyridyl ketone N4, N4-(butane-1,4-di­yl)­thio­semi­carbazone ligand and one oxo ligand occupying the basal coordination positions, while the second oxo ligand occupies the apical position. The mol­ecules are inter­connected by weak inter­molecular inter­actions, mainly of the C—H⋯O type, involving the oxo atoms. [ABSTRACT FROM AUTHOR]

The title compound, C14H9N5S, has been synthesized and characterized both spectroscopically and structurally. The triazolo–thia­diazole system, the pyridine ring and the phenyl ring are all planar. The plane of the triazolo–thia­diazole system forms dihedral angles of 1.53 (13) and 7.55 (12)° with the planes of the pyridine and phenyl rings, respectively. In the mol­ecule, there are two intra­molecular inter­actions of types C—H⋯N and C—H⋯S. Inter­molecular C—H⋯N inter­actions involving a phenyl CH group and a triazole N atom lead to the formation of a one-dimensional chain. In the crystal structure, two types of π–π inter­actions affect the packing of the mol­ecules. In addition, there are inter­molecular non-bonded S⋯N contacts of 2.870 (2) Å, which may cause steric hindrance. [ABSTRACT FROM AUTHOR]

The two title complexes, [Zn2(C13H9Cl2N2O)2(C2H3O2)2], (I), and [Cu2(C13H9Cl2N2O)2(NCS)2], (II), are dinuclear Schiff base compounds. Both mol­ecules are located on crystallographic centres of inversion. In (I), the ZnII atom is five-coordinated in a trigonal–bipyramidal coordination, with one imine N atom of one Schiff base and two acetate O atoms defining the basal plane, and one O atom and one pyridine N atom of the Schiff base occupying the axial positions, while in (II), the CuII atom is five-coordinated in a square-pyramidal coordination, with one O and two N atoms of one Schiff base and one terminal N atom of a bridging thio­cyanate ligand defining the basal plane, and one terminal S atom of another bridging thio­cyanate ligand occupying the apical position. The different bridging ligands lead to the different coordinations of the complexes. [ABSTRACT FROM AUTHOR]

The mol­ecular structures of the complexes imidazolium 6,6′-di- tert-butyl-4,4′-dimethyl-2,2′-thio­diphenyl phosphate, C3H5N2+·C22H28O4PS−, (I), and imidazolium 6,6′-di- tert-butyl-4,4′-dimethyl-2,2′-thio­diphenyl phosphate diisopropyl hydrazo­dicarboxyl­ate hemisolvate, C3H5N2+·C22H28O4PS−·0.5C8H16N2O4, (II), have been determined. While (I) forms the expected hydrogen-bonded chain utilizing the two imidazole N-bound H atoms, in (II), the substituted hydrazine solvent mol­ecule inserts itself between the chains. Compound (I) exhibits a strong N—H⋯O hydrogen bond, with an N⋯O distance of 2.603 (2) Å. The hydrazine solvent molecule in (II) lies about a twofold axis and the N-bound H atoms are involved in bifurcated hydrogen bonds with phosphate O atoms. A C-bound H atom of the imidazolium cation is involved in a C—H⋯O inter­action with a carbonyl O atom of the hydrazine solvent mol­ecule. [ABSTRACT FROM AUTHOR]

In the title compound, {[Cu(C2O4)(C6H16N2)]·4H2O}n, the Cu atom is six-coordinate in a distorted octahedral geometry, and N,N,N′,N′-tetramethylethylenediamine acts as a chelating ligand. The oxalate anion, which lies about an inversion centre, bridges the metal cations and forms infinite chains. The structure cohesion is ensured by hydrogen-bonding interactions, which form a three-dimensional framework. [ABSTRACT FROM AUTHOR]

The silver bismuth tridecasulfide Ag3.5Bi7.5S13 crystallizes in the monoclinic space group C2/m. Its structure is built up of two alternating kinds of layered modules parallel to (001). In the module denoted A, octahedra around the metal positions (M = Ag/Bi, M2 and an S atom on 2/m, other atoms on m) alternate with paired monocapped trigonal prisms around Bi. The NaCl-type module B is composed of parallel eightmembered chains of edge-sharing octahedra running diagonally across it. Ag3.5Bi7.5S13 is the member with N = 8 of the pavonite homologous series NP of ternary compounds with the general formula [Bi2S3]2·[AgBiS2](N-1)/2. [ABSTRACT FROM AUTHOR]

The cyano-bridged heteronuclear coordination polymer poly-[tris[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-tetraazaeyclotetradeca-4,11-diene)copper(II)]-hexa-mu;-cyano-bis[tricyanocobalt(III)] dimethylformamide solvate trihydrate], {[Cu3Co2(CN)12-(C24H32N4)3]-C3H7NO·3H2O}n, was synthesized by the assembly reaction of [CuL]2+ (L is 5,12-dimethyl-7,14-diphenyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene) and [Co-(CN)6]3- in a dimethylformamide-water solution. The structure consists of neutral cyano-bridged Cu3Co2 units with the unique Co atom in a general position and all three Cu atoms on independent inversion centres. Each [Co(CN)6]3- ion connects three CuII ions via three cyano groups to form a novel cyano-bridged two-dimensional stair-shaped-layer structure. The water and dimethylformamide molecules are situated in the inter-fragment spaces. [ABSTRACT FROM AUTHOR]

In the title compound, [Na4(C8H16BO4)4(C4H10O2)]n, there are two coordination types for the four independent Na+ cations: two Na+ cations bond to six diolate O atoms [Na-O = 2.305 (2)–2.609 (2) Å], while the other two are five-coordinate via one 1,4-butanediol [2.289 (2) and 2.349 (3) Å] and four diolate O atoms [2.295 (2)–408 (2) Å]. Corresponding to this, there are three- and four-coordinate diolate O atoms, the latter bridging Na atoms. The 1,4-butanediol molecules lie on inversion centres. The boron stereochemistry shows minor local perturbations from its usual tetrahedral state [B-O = 1.457 (4)–1.503 (4) Å]. The resulting polymer packs as sheets parallel to the (10&1macr;) plane crosslinked by the butanediol molecules. The structure was solved using data from a multiple crystal. [ABSTRACT FROM AUTHOR]

Crystals of the title π-complex, [Cu4Cl6(C8H11N2)2] n, were obtained by means of alternating-current electrochemical synthesis. The structure consists of infinite copper-chlorine chains to which 1-allyl-3-aminopyridinium moieties are attached via a η² Cu-(C=C) interaction. The two independent Cu atoms have distinct coordination environments. One is three-coordinate, surrounded by two chloro ligands and the olefinic bond, whereas the second copper center is surrounded by a tetrahedral arrangement of four Cl atoms. The lower basicity of 3-aminopyridine as compared with 2- and 4-amino-pyridine lowers the capacity of the organic ligand for donating to N-H···Cl hydrogen bonds and results in the formation of a large inorganic fragment. [ABSTRACT FROM AUTHOR]

The title one-dimensional chain polymer complex, [Mn-(C6H4NO3)Cl(C6H5N)2]n, was isolated from the reaction of MnCl2 with 6-oxo-1,6-dihydropyridine-2-carboxylic acid (HpicOH) in pyridine. The asymmetric unit contains one [Mn(HPicO)Cl(py)2] moiety (py is pyridine), with the (HpicO)¯ ligand acting in a tridentate manner via the two carboxylate O atoms and the pyridone O atom. The operation of inversion centres generates eight- and 14-membered rings and, in conjunction with an α-axis translation, leads to an infinite chain extending along [100]. The Mn···Mn separations in this chain are 5.1069 (6) and 7.1869 (6) Å. The MnII atom has a distorted octahedral coordination, with trans-axial pyridine ligands and with three O atoms and the Cl atom in the equatorial plane. The conformation of the 14-membered ring is stabilized by pairs of inversion-related N-H···O hydrogen bonds. [ABSTRACT FROM AUTHOR]

In the title complex, [Mn(C5H4NO)2(C5H5NO)2] n or [Mn(mu;-3-PyO)2(3-PyOH)2] n (3-PyO¯ is the pyridin-3-olate anion and 3-PyOH is pyridin-3-ol), the MnII atom lies on an inversion centre and has octahedral geometry, defined by two N atoms and two deprotonated exocyclic O atoms of symmetry-related pyridin-3-olate ligands [Mn-N = 2.3559 (14) Å and Mn-O = 2.1703 (11) Å], as well as two N atoms of terminal 3-PyOH ligands [Mn-N = 2.3482 (13) Å]. The MnII atoms arc bridged by the deprotonated pyridin-3-olate anion into a layer structure, generating sheets in the (&1macr;01) plane. These sheets are linked by O-H···O hydrogen bonds. There are also π-π and C-H···π interactions in the crystal structure. [ABSTRACT FROM AUTHOR]

In the centrosymmetric title polymer, catena-poly[[bis-[aqua(1 ,10-phenanthroline-κ²N,N′)lead (II)]-di-mu;3 -5-carboxy-3-sulfonatobenzoato-1:2:1′ κ4O3:O¹,O¹:O¹;2′:1:2κ4O¹:O¹,O1':-O³] dihydrate], {[Pb(C8H4O7S)(C12H8N2)(H2O)]·H2O} n, each seven-coordinate lead(II) ion is bound by five O atoms from one water molecule and three 5-sulfoisophthalate (sip) anions, and by two N atoms from a 1,10-phenanthroline (phen) ligand. The sip sulfonate group is monodentate. One O atom of the sip carboxylate group is chelated to one Pb2+ cation, with the other also bridging an adjacent Pb2+ cation. The carboxyl group is uncoordinated. This unusual coordination results in a chain structure along the b axis, which is linked by strong intermolecular hydrogen bonds into a three-dimensional network. [ABSTRACT FROM AUTHOR]

In the title compound, [Cu(C6H4NO3)2 (H2O)2], the CuII ion lies on an inversion centre and has an elongated octahedral environment, equatorially trans-coordinated by two N,O-bidentate picolinate ligands and axially coordinated by two water O atoms. The complex molecules form layers, which are linked by O-H···O hydrogen bonds between the aqua ligands and neighbouring carboxylate groups. An intramolecular hydrogen bond between the coordinated carboxylate O atom and the hydroxy H atom is also observed. [ABSTRACT FROM AUTHOR]

In the title compound, [CuCl(C6H6N4)(H2O)][Cu(C4H5NO4)Cl]·H2O, the CuII atom in the cation is coordinated by one Cl- ion, two N atoms of the 2,2'-biimidazole ligand and one aqua ligand. Within the anion, the CuII atom is bonded to one Cl- ion, and one N and two O atoms of the iminodiacetate ligand. Neighbouring cations and anions are connected to each other by Cu···Cl semi-coordination bonds of 2.830 (12) and 3.071 (12) baring;, forming a Cu2Cl2 rectangular unit. The dinuclear units further link into a polymeric chain along the a axis through Cu···Oaqua interactions of 2.725 (3) baring;. Including the long coordination bonds, the geometries around the Cu atoms in the cation and anion are square-pyramidal and distorted octahedral, respectively. [ABSTRACT FROM AUTHOR]

The B3N3 ring in the title compound, 1,3,5-tri-tert-butyl2,4-difluoro-6-phenylcyclotriborazane, [PhF2B3N3tBu3] or C18H32B3F2N3, an asymmetrically substituted borazine, is distorted from planarity. The molecule resides on a twofold axis. The N atoms of the N-B(Ph)-N group lie on opposite sides of the least-squares plane formed by the four remaining ring atoms, due to steric accommodation of the tert-butyl groups, a conformation not previously observed for a borazine. The B-N bond lengths are in the range 1.4283 (14)-1.4493 (12) baring;, due to the F substituents residing on two of the B atoms, which also produce a large deviation from 120° in one of the B-N-B angles [ca 113.6 (1)°]. The phenyl group is twisted with respect to the B3N3 ring, the interplanar angle being 62.87 (5)°. [ABSTRACT FROM AUTHOR]

The title compound, [Cu2(C6H12N4O2)(ClO4)2(C11H6N2O)2]·2C11H6N2O, contains a dinuclear copper(II) complex which lies about a twofold axis at the mid-point of the C-C bond of the oxamide ligand that bridges the two CuII atoms. The Cu···Cu distance is 5.215 (2) baring; and the Cu atoms have distorted octahedral coordination geometry. Intramolecular N-H···O and N-H···N hydrogen bonds and intermolecular C-H···O hydrogen bonds, together with π-π stacking interactions, dominate throughout the crystal structure. [ABSTRACT FROM AUTHOR]

The novel μ-oxo-diiron complex [Fe2O(BPHPA)2](ClO4)4 [BPHPA is (6-hydroxymethyl-2-pyridylmethyl)bis(2-pyridylmethyl)amine, C19H20N4O], contains a binuclear centrosymmetric [Fe2O(BPHPA)2]4+ cation (the bridging O atom lies on an inversion centre) and four perchlorate anions. Each iron ion is coordinated by four N atoms [Fe-N = 2.117 (5)2.196 (5) baring;] and one O atom [Fe-O = 2.052 (5) baring;] from a BPHPA ligand, and by one bridging oxo atom [Fe-O = 1.7896 (9) baring;], forming a distorted octahedron. There are hydrogen bonds between the hydroxy group and perchlorate O atoms [O-H···O = 2.654 (7) baring;]. [ABSTRACT FROM AUTHOR]

The crystal structure of the first acesulfame-metal complex, namely tetraaquabis[6-methyl-1,2,3-oxathiazin-4(3H)-onato 2,2-dioxide-κN]cobalt(II), [Co(C4H4NO4S)2(H2O)4], is reported. The CoII ion resides on a twofold axis and is coordinated by four aqua ligands defining the basal plane and by two monodentate acesulfamate ligands, via their ring N atoms, in the axial positions. Two intra- and three intermolecular hydrogen-bonding interactions stabilize the crystal structure and form an infinite three-dimensional lattice. [ABSTRACT FROM AUTHOR]

The title compound, C5H5BrN+·C2Br3O2-, crystallizes with Z′ = 2. The residues pack in two distinct (but interconnected) types of layer, namely, layers parallel to (102), in which the residues are connected by classical N—H…O hydrogen bonds, C—H…O interactions and Br…Br contacts, and anion layers parallel to the ab plane, connected by Br…O interactions. The two formula units are topologically equivalent with respect to all these contacts. [ABSTRACT FROM AUTHOR]

The title compound, C47H60O6·3CHCl3, is the first example of a lower-rim mono-ester calixarene derivative to be crystal- lographically characterized. The cone conformation adopted by the macrocycle is stabilized by three intramolecular hydrogen bonds. Self-inclusion of the methyl ester chain in the cavity of an adjacent molecule gives rise to infinite chains parallel to the c axis. C—H…π interactions involving the methyl group most imbedded in the cavity contribute to the stabilization of the system. [ABSTRACT FROM AUTHOR]

The molecule of the title compound, C19H17N5S, adopts a Z configuration about the azomethine bond and exists as the thione tautomer. The overall structure of the molecule is distributed in four different planes. An intramolecular hydrogen bond involving the pyridyl N atom and the H atom attached to the hydrazine N atom leads to the formation of a six-membered ring. [ABSTRACT FROM AUTHOR]

The crystal structures of brucine (2,3-dimethoxystrychnidin-10-0ne), C23H26N2O4, brucine acetone solvate, C23H26N2O4·-C3H6O, and brucine 2-propanol solvate dihydrate, C23H26N2O4·C3H7O·2H2O, have been determined. Crystals of brucine and its 2-propanol solvate dihydrate exhibit similar monolayer sheet packing, whereas crystals of the acetone solvate adopt a different mode of packing, as brucine pillars. The solvent appears to control the brucine self-assembly on the basis of common donor-acceptor properties of the surfaces. [ABSTRACT FROM AUTHOR]