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Three-dimensional Framework Structure (three-dimensional + framework_structure)

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Three-dimensional framework structures: isomorphous bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts with CdII and MnII

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Rawhi H. Al-Far
In the structural motifs of two isomorphous triclinic salts, (C5H6Br2N3)2[MBr4] (M = CdII and MnII), each [MBr4]2, anion interacts with eight surrounding 2,6-diamino-3,5-dibromopyridinium cations through intermolecular C/N,H...Br and Br...Br interactions, leading to a three-dimensional framework structure. The cations show a minor degree of ,,, stacking, adding extra stability to the three-dimensional architecture. [source]

Chlorartinite, a volcanic exhalation product also found in industrial magnesia screed

JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 5 2006
Kunihisa Sugimoto
The volcanic exhalation product chlorartinite, [Mg2(CO3)(H2O)(OH)]Cl·H2O, has recently been found to be a minor, and in some samples a major, component of magnesia floors for industrial use. In order to be able to perform quantitative phase analysis using the Rietveld method, its crystal structure was determined from high-resolution synchrotron powder diffraction data by the global optimization technique of simulated annealing and Rietveld refinement. The final Rp and Rwp values are 5.23% and 6.56%, respectively. Chlorartinite crystallizes in the rhombohedral space group R3c (No. 161), with a = 23.14422,(16),Å, c = 7.22333,(5),Å, V = 3350.84,(5),Å3, Z = 18. The building units of chlorartinite consist of MgO6 octahedra forming 15-membered puckered rings which are interconnected by CO3 triangular moieties. The rings are stacked to form a honeycomb-like three-dimensional framework structure with large isolated channels. Within the channels, free chlorine atoms and disordered water molecules are located. [source]

Three isomeric 1-(2-chloronicotinoyl)-2-(nitro­phenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 1 2007
Solange M. S. V. Wardell
1-(2-Chloronicotinoyl)-2-(2-nitrophenyl)hydrazine, C12H9Cl­N4O3, crystallizes in three polymorphic forms, two monoclinic forms in space groups Cc (Ia) and P21 (Ib), and an orthorhombic form in space group Pbcn (Ic). In the Cc polymorph (Ia) the molecules are linked into sheets by combinations of one N,H,O and two C,H,O hydrogen bonds, while in the P21 polymorph (Ib) the molecules are linked into sheets by combinations of three hydrogen bonds, one each of N,H,O, C,H,N and C,H,O types. In the orthorhombic polymorph (Ic) the molecules are linked into a complex three-dimensional framework structure by a combination of one N,H,O, one N,H,N and three C,H,O hydrogen bonds, and an aromatic ,,, stacking interaction. In the isomeric compound 1-(2-chloronicotinoyl)-2-(3-nitrophenyl)hydrazine (II) the molecules are again linked into a three-dimensional framework, this time by a combination of three hydrogen bonds, one each of N,H,O, N,H,N and C,H,O types, weakly augmented by a ,,, stacking interaction. The molecules of 1-(2-chloronicotinoyl)-2-(4-nitrophenyl)hydrazine (III) are linked into sheets by a combination of three hydrogen bonds, one each of N,H,O, N,H,N and C,H,O types. [source]

Two similarly substituted benzo[h]pyrazolo[3,4- b]quinoline-5,6(10H)-diones: supramolecular structures in two and three dimensions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010
Yurina Díaz
The molecules of 8-methyl-7,10-diphenyl-5H -benzo[h]pyrazolo[3,4- b]quinoline-5,6(10H)-dione, C27H17N3O2, (I), are weakly linked into chains by a single C,H...O hydrogen bond, and these chains are linked into sheets by a ,,, stacking interaction involving pyridyl and aryl rings. In 8-methyl-7-(4-methylphenyl)-10-phenyl-5H -benzo[h]pyrazolo[3,4- b]quinoline-5,6(10H)-dione, C28H19N3O2, (II), the molecules are linked into a three-dimensional framework structure by a combination of C,H...N, C,H...O and C,H...,(arene) hydrogen bonds, together with a ,,, stacking interaction analogous to that in (I). [source]

A three-dimensional hydrogen-bonded framework in (2S*,4R*)-7-fluoro-2- exo -[(E)-styryl]-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2010
Lina M. Acosta
Molecules of the title compound, C18H16FNO, are linked into a three-dimensional framework structure by a combination of two C,H...O hydrogen bonds and three C,H...,(arene) hydrogen bonds. Comparisons are made with the (2R,4R) diastereoisomer and with the corresponding pair of diastereoisomeric 7-chloro analogues. [source]

(E)- N -{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H -pyrazolo[3,4- b]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 3 2010
Yurina Díaz
The molecules of the title compound, C26H19Cl2N5, are conformationally chiral, with none of the aryl groups coplanar with the pyrazolo[3,4- b]pyridine core of the molecule. A single unique N,H...N hydrogen bond links the molecules into two symmetry-related sets of C(11) chains running parallel to the [011] and [01] directions, respectively, and these two sets of chains are linked into a continuous three-dimensional framework structure by a single unique C,H...N hydrogen bond which forms a chain parallel to the [100] direction. [source]

Poly[[aqua(4,4,-diazenediyldibenzoato-,4O,O,:O,,,O,,,)cadmium(II)]: a twofold interpenetrated three-dimensional coordination polymer of PtS topology

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2009
Ru-Guo Wang
In the title coordination compound, [Cd(C14H8N2O4)(H2O)]n, the CdII cation and the coordinated water molecule lie on a twofold axis, whereas the ligand lies on an inversion center. The CdII center is five-coordinated in a distorted square-pyramidal geometry by four carboxylate O atoms from four different 4,4,-diazenediyldibenzoate (ddb) anions and one water O atom. The three-dimensional frameworks thus formed by the bridging ddb anions interpenetrate to generate a three-dimensional PtS-type network. Additionally, the coordination water molecule and the carboxylate O atom form a hydrogen-bonding interaction, stabilizing the three-dimensional framework structure. [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]

Four differently substituted 2-aryl-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2009
Sandra L. Gómez
In (2RS,4SR)-7-chloro-2- exo -(2-chloro-6-fluorophenyl)-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepine, C16H12Cl2FNO, (I), molecules are linked into chains by a single C,H...,(arene) hydrogen bond. (2RS,4SR)-2- exo -(2-Chloro-6-fluorophenyl)-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepine, C16H13ClFNO, (II), is isomorphous with compound (I) but not strictly isostructural with it, as the hydrogen-bonded chains in (II) are linked into sheets by an aromatic ,,, stacking interaction. The molecules of (2RS,4SR)-7-methyl-2- exo -(4-methylphenyl)-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepine, C18H19NO, (III), are linked into sheets by a combination of C,H...N and C,H...,(arene) hydrogen bonds. (2S,4R)-2- exo -(2-Chlorophenyl)-2,3,4,5-tetrahydro-1H -1,4-epoxy-1-benzazepine, C16H14ClNO, (IV), crystallizes as a single enantiomer and the molecules are linked into a three-dimensional framework structure by a combination of one C,H...O hydrogen bond and three C,H...,(arene) hydrogen bonds. [source]

A new three-dimensional cobalt(II) coordination polymer with a 4-connected CdSO4 -like topology

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Zhan-Lin Xu
The title cobalt(II) coordination polymer, poly[[diaquacobalt(II)]-,4 -3,3,-(p -phenylene)diacrylato], [Co(C12H8O4)(H2O)2]n, was obtained by reaction of Co(NO3)2·6H2O and 3,3,-(p -phenylene)diacrylic acid (H2L) under hydrothermal conditions. Each CoII cation sits on a centre of inversion and is hexacoordinated by six O-atom donors in an octahedral geometry. The CoII centres are connected by four centrosymmetric L2, anions, resulting in a three-dimensional framework structure. The coordinated water molecules and carboxylate O atoms form hydrogen-bond interactions, stabilizing the structure of the three-dimensional framework. Topologically, the framework represents a rare example of the three-dimensional 4-connected CdSO4 network type. The metal cations and the organic ligand both show in-plane coordination with respect to the extended structure. [source]

Three-dimensional framework structures: isomorphous bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts with CdII and MnII

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Rawhi H. Al-Far
In the structural motifs of two isomorphous triclinic salts, (C5H6Br2N3)2[MBr4] (M = CdII and MnII), each [MBr4]2, anion interacts with eight surrounding 2,6-diamino-3,5-dibromopyridinium cations through intermolecular C/N,H...Br and Br...Br interactions, leading to a three-dimensional framework structure. The cations show a minor degree of ,,, stacking, adding extra stability to the three-dimensional architecture. [source]

2-Methoxy-3-methyl-6-oxo-4-(2,3,4-tri- O -acetyl-,- d -xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde 0.065-hydrate and 2-methylsulfanyl-6-oxo-4-(2,3,4-tri- O -acetyl-,- d -xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde: hydrogen-bonded structures in one or three dimensions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
Justo Cobo
The organic components of 2-methoxy-3-methyl-6-oxo-4-(2,3,4-tri- O -acetyl-,- d -xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde 0.065-hydrate, C18H23N3O10·0.065H2O, (I), which crystallizes with Z, = 2 in the space group P212121, are linked into a three-dimensional framework structure by a combination of four C,H...O hydrogen bonds. In 2-methylsulfanyl-6-oxo-4-(2,3,4-tri- O -acetyl-,- d -xylopyranosylamino)-1,6-dihydropyrimidine-5-carbaldehyde, C17H21N3O9S, (II), where the pyrimidine fragment is disordered with two different conformations for the methylsulfanyl substituent, molecules are linked into chains of rings by a combination of N,H...O and C,H...O hydrogen bonds. [source]

Poly[diaqua(,-4,4,-bipyridine-,2N:N,)bis(,-cyanido-,2C:N)bis(cyanido-,C)nickel(II)copper(II)]: a metal,organic cyanide-bridged framework

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2008
Olha Sereda
The structure of the title compound, [NiCu(CN)4(C10H8N2)(H2O)2]n or [{Cu(H2O)2}(,-C10H8N2)(,-CN)2{Ni(CN)2}]n, was shown to be a metal,organic cyanide-bridged framework, composed essentially of ,Cu,4,4,-bpy,Cu,4,4,-bpy,Cu, chains (4,4,-bpy is 4,4,-bipyridine) linked by [Ni(CN)4]2, anions. Both metal atoms sit on special positions; the CuII atom occupies an inversion center, while the NiII atom of the cyanometallate sits on a twofold axis. The 4,4,-bpy ligand is also situated about a center of symmetry, located at the center of the bridging C,C bond. The scientific impact of this structure lies in the unique manner in which the framework is built up. The arrangement of the ,Cu,4,4,-bpy,Cu,4,4,-bpy,Cu, chains, which are mutually perpendicular and non-intersecting, creates large channels running parallel to the c axis. Within these channels, the [Ni(CN)4]2, anions coordinate to successive CuII atoms, forming zigzag ,Cu,N[triple-bond]C,Ni,C[triple-bond]N,Cu, chains. In this manner, a three-dimensional framework structure is constructed. To the authors' knowledge, this arrangement has not been observed in any of the many copper(II),4,4,-bipyridine framework complexes synthesized to date. The coordination environment of the CuII atom is completed by two water molecules. The framework is further strengthened by O,H...N hydrogen bonds involving the water molecules and the symmetry-equivalent nonbridging cyanide N atoms. [source]

Three ethyl 5-amino-1-aryl-1H -imidazole-4-carboxylates: hydrogen-bonded supra­molecular structures in one, two and three dimensions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2007
Marilia S. Costa
The mol­ecules of ethyl 5-amino-1-(4-cyano­phen­yl)-1H -imidazole-4-carboxyl­ate, C13H12N4O2, are linked into a chain of alternating R22(10) and R44(34) rings by a combination of N,H,N and C,H,N hydrogen bonds. In ethyl 5-amino-1-(4-chloro­phen­yl)-1H -imidazole-4-carboxyl­ate, C12H12ClN3O2, where the ethyl group is disordered over two sets of sites, a combination of N,H,O, N,H,N, C,H,N and C,H,,(arene) hydrogen bonds links the mol­ecules into complex sheets. Two inter­molecular hydrogen bonds, one each of N,H,N and C,H,O types, link the mol­ecules of ethyl 5-amino-1-(2,6-difluoro­phen­yl)-1H -imidazole-4-carboxyl­ate, C12H11F2N3O2, into a continuous three-dimensional framework structure. [source]

4-Iodo- N,N -bis(2-nitro­phenyl­sulfon­yl)aniline: a three-dimensional framework structure built from six independent C,H,O hydrogen bonds

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2006
John N. Low
In the title compound [systematic name: 4-iodo­phenyl­imino bis­(2-nitro­benzene­sulfinate)], C18H12IN3O8S2, where the mol­ecules do not exhibit even approximate local symmetry, the mol­ecules are linked into a complex three-dimensional structure by six independent C,H,O hydrogen bonds, which utilize O atoms in nitro and sulfonyl groups as the acceptors. [source]

2,4-Dinitro­phenyl­hydrazine, redetermined at 120,K: a three-dimensional framework built from N,H,O, N,H,(O)2, N,H,,(arene) and C,H,O hydrogen bonds

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2006
James L. Wardell
In the title compound, C6H6N4O4, the bond distances indicate significant bond fixation, consistent with charge-separated polar forms. The mol­ecules are almost planar and there is an intra­molecular N,H,O hydrogen bond. The mol­ecules are linked into a complex three-dimensional framework structure by a combination of N,H,O, N,H,(O)2, N,H,,(arene) and C,H,O hydrogen bonds. [source]

7-Amino-2,5-dimethyl­pyrazolo[1,5- a]pyrimidine hemihydrate redetermined at 120,K: a three-dimensional hydrogen-bonded framework

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2006
Jaime Portilla
In the title compound, C8H10N4·0.5H2O, where the water mol­ecules lie on twofold rotation axes in the space group C2, the components are linked by three hydrogen bonds, one each of O,H,N, N,H,N and N,H,O types, into a complex three-dimensional framework structure. [source]

Tetra­aqua­cobalt(II) bis­[vanadyl(IV) phosphate], [Co(H2O)4][VO(PO4)]2

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2003
Bi-Zhou Lin
The structure of [Co(H2O)4][VO(PO4)]2 is composed of [VO(PO4)] layers and interlayer tetrahydrated Co2+ ions. Alternating VO5 square pyramids and PO4 tetrahedra share O-atom vertices, thus forming the vanadyl phosphate layers. Two vanadyl oxo groups from neighbouring layers are coordinated to each Co atom in a trans fashion, with Co,O distances of 2.157,(4),Å, thus generating a three-dimensional framework structure. [source]

Three-Dimensional Lanthanide(III),Copper(II) Compounds Based on an Unsymmetrical 2-Pyridylphosphonate Ligand: An Experimental and Theoretical Study

CHEMISTRY - A EUROPEAN JOURNAL, Issue 17 2007
Yun-Sheng Ma
Abstract Based on an unsymmetrical 2-pyridylphosphonate ligand, two types of LnIII,CuII compounds with three-dimensional structures were obtained under hydrothermal conditions, namely, Ln2Cu3(C5H4NPO3)6,4,H2O (1,Ln; Ln=La, Ce, Pr, Nd) and Ln2Cu3(C5H4NPO3)6 (2,Ln; Ln=Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho). Compounds 1,Ln are isostructural and crystallize in chiral cubic space group I213. In these structures, each Ln ion is nine-coordinate and has a tricapped triprismatic geometry, while each Cu center is six-coordinate with an octahedral environment. The {LnO9} polyhedra and {CuN2O4} octahedra are connected by edge sharing to form an inorganic open framework structure with a 3-connected 10-gon (10,3) topology in which the Ln and Cu atoms are alternately linked by the phosphonate oxygen atoms. Compounds 2,Ln are isostructural and crystallize in trigonal space group R. In these structures, the {LnO6} octahedra are triply bridged by the {CPO3} tetrahedra by corner sharing to form an infinite chain along the c axis. Each chain is connected to its six equivalents through corner sharing of {CPO3} tetrahedra and {CuN2O2} planes to form a three-dimensional framework structure in which the Ln and Cu atoms are linked purely by O-P-O units. The formation of these two types of structures is rationalized by quantum chemical calculations, which showed that both the lanthanide contraction and the electron configuration of CuII play important roles. When CuII was replaced by ZnII, only the first type of compounds resulted. The magnetic properties of complexes 1,Ln and 2,Ln were investigated. The nature of LnIII,CuII (Ln=Ce, Pr, Nd) interactions is illustrated by comparison with their LnIII,ZnII analogues. [source]

Isomeric N -(iodophenyl)nitrobenzamides form different three-dimensional framework structures

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2006
James L. Wardell
The isomeric N -(iodophenyl)nitrobenzamides, C13H9IN2O3, all form different three-dimensional framework structures. Molecules of N -(2-iodophenyl)-3-nitrobenzamide (II) are linked by a combination of N,H,O and C,H,O hydrogen bonds and a two-centre iodo,carbonyl interaction. The supramolecular structure of N -(2-iodophenyl)-4-nitrobenzamide (III) is built from one N,H,O and two C,H,O hydrogen bonds, but short I,O contacts are absent from the structure. In N -(3-iodophenyl)-2-nitrobenzamide (IV), which crystallizes with Z, = 2 in space group P21, the structure contains two N,H,O hydrogen bonds, four C,H,O hydrogen bonds, two two-centre iodo,nitro interactions and an aromatic ,,, stacking interaction. The structure of N -(3-iodophenyl)-3-nitrobenzamide (V) contains one N,H,O hydrogen bond and three C,H,O hydrogen bonds, together with a two-centre iodo,nitro interaction and an aromatic ,,, stacking interaction, while in N -(3-iodophenyl)-4-nitrobenzamide (VI), the combination of one N,H,O hydrogen bond and two C,H,O hydrogen bonds is augmented not only by a two-centre iodo,nitro interaction and an aromatic ,,, stacking interaction, but also by a dipolar carbonyl,carbonyl interaction. In the supramolecular structure of N -(4-iodophenyl)-4-nitrobenzamide (IX), which crystallizes with Z, = 2 in space group , there are two N,H,O hydrogen bonds, four C,H,O hydrogen bonds and two three-centre iodo,nitro interactions. [source]