Enumeration of four-connected three-dimensional nets. III. Conversion of edges of three-connected two-dimensional nets into saw chains

1999 ◽  
Vol 55 (2) ◽  
pp. 360-382 ◽  
Author(s):  
Shaoxu Han ◽  
Joseph V. Smith
Keyword(s):  
Three Dimensional ◽  
Mirror Plane ◽  
Two Dimensional ◽  
Acta Cryst ◽  
Systematic Enumeration ◽  
Association Structure ◽  
Tetrahedral Bonding ◽  
Cell Data ◽  
Unit Cell Data ◽  
Atomic Coordinates

A three-repeat saw (s) chain has each vertical edge separated by a tooth composed of two tilted edges zig and zag. Some horizontal (h) edges from a parallel stack of three-connected two-dimensional (2D) nets can be converted into an s chain. Each resulting four-connected vertex in the three-dimensional (3D) net may be part of either one, two or three s chains. The first type of (h,s)* 3D net is related by a sigma-type mirror plane to a (h,z)* net listed in paper II [Han & Smith (1998). Acta Cryst. A55, 342–359]. The second type does not have an (h,z)* relative. Using the same three-connected 2D nets as in paper II, 174 four-connected 3D nets were selected from the first two types, including six in known structures: `nepheline hydrate' (International Zeolite Association Structure Commission code JBW), AlPO4-12-TAMU (ATT), offretite (OFF), Linde Type L (LTL), SUZ-4 (SZF) and ZSM-10 (ZST). The third type with three back-to-back s chains is represented by edingtonite (EDI), and systematic enumeration is in progress. The geometrical and topological properties of the 3D nets are given. Idealized unit-cell data and atomic coordinates for tetrahedral bonding were obtained for 40 selected 3D nets by distance-least-squares (DLS) refinement.

scholarly journals (4,4′-Dimethoxy-2,2′-bipyridine-κ2N,N′)bis[2-(pyridin-2-yl)phenyl-κC1]iridium(III) hexafluoridophosphate unknown solvate

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Yano Natsumi ◽  
Kataoka Yusuke ◽  
Kawamoto Tatsuya ◽  
Handa Makoto
Keyword(s):  
Three Dimensional ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Distorted Octahedral ◽  
Solvent Molecules ◽  
Cell Data ◽  
Unit Cell Data

The asymmetric unit of the title complex, [Ir(C11H8N)2(C12H12N2O2)]PF6, comprises a [Ir(ppy)2(diMeO-bpy)]+cation (Hppy = 2-phenylpyridine and diMeO-bpy = 4,4′-dimethoxy-2,2′-bipyridine) and a PF6−anion. The IrIIIatom is coordinated by two anionic ppy−ligands, each coordinating in aC^Ncyclometalated mode, and one neutral diMeO-bpy ligand, leading to a distorted octahedral geometry defined by acis-C2N4donor set. Intermolecular C—F...H contacts lead to a three-dimensional architecture that define columns parallel toa. Unknown disordered solvent molecules reside in these columns with the electron density being treated with SQUEEZE [Spek (2015).Acta Cryst. C71, 9–18]. The unit-cell data do not reflect the presence of the unresolved solvent.

Enumeration of four-connected three-dimensional nets. I. Conversion of all edges of simple three-connected two-dimensional nets into crankshaft chains

1999 ◽  
Vol 55 (2) ◽  
pp. 332-341 ◽  
Author(s):  
Shaoxu Han ◽  
Joseph V. Smith
Keyword(s):  
Least Squares ◽  
Mathematical Analysis ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Theoretical Frameworks ◽  
Space Group ◽  
Association Structure ◽  
Atomic Coordinates

Various topological approaches to mathematical analysis, classification and enumeration of four-connected three-dimensional (3D) nets are listed. Four-connected 3D nets are being generated systematically by conversion of edges of a vertical stack of congruent three-connected two-dimensional (2D) nets into chains. This paper describes 57 3D nets obtained by converting into crankshaft chains all edges of the simpler 2D nets in the catalog of the Consortium of Theoretical Frameworks. Atomic coordinates are given for distance-least-squares modeling in the highest space group. Nine nets occur in known structures: tridymite, Zn2P2O8 \cdot organic, aluminophosphates AlPO-5 (International Zeolite Association Structure Commission code AFI), AlPO-8 (AEI), AlPO-11 (AEL), AlPO-25 (ATV), AlPO-41 (AFO), AlPO-54 (VFI) and AlPO-H2 (AHT).

Enumeration of four-connected three-dimensional nets. II. Conversion of edges of three-connected 2D nets into zigzag chains

1999 ◽  
Vol 55 (2) ◽  
pp. 342-359 ◽  
Author(s):  
Shaoxu Han ◽  
Joseph V. Smith
Keyword(s):  
Three Dimensional ◽  
Two Dimensional ◽  
Association Structure

Four-connected three-dimensional (3D) nets were systematically enumerated by converting some horizontal edges of a vertical stack of three-connected two-dimensional (2D) nets into vertical zigzag chains. 77 out of 131 2D nets were selected for enumeration, and different arrangements of zigzag edges and horizontal edges were investigated. This yielded 138 3D nets of which 19 are represented by known structures: cristobalite; tridymite; MAPO-39 (International Zeolite Association Structure Commission code ATN); svyatoslavite; Li-A(BW) (ABW); cancrinite (CAN); AlPO-31 (ATO); MAPO-36 (ATS); BaFe2O4; `nepheline hydrate' (JBW); bikitaite (BIK); KBGe2O6; CsAlSi5O12 (CAS); UiO-6 (OSI); Theta-1 (TON); ZSM-12 (MTW); ZSM-23 (MTT); AlPO-53C; and CIT-5 (CFI).

Structure and optical non-linearity of PbO.2B2O3

1996 ◽  
Vol 52 (2) ◽  
pp. 260-265 ◽  
Author(s):  
D. L. Corker ◽  
A. M. Glazer
Keyword(s):  
Room Temperature ◽  
Three Dimensional ◽  
Asymmetric Distribution ◽  
X Ray Diffraction ◽  
Acta Cryst ◽  
X Ray ◽  
Dimensional Network ◽  
Non Linear ◽  
Linear Optical ◽  
Atomic Coordinates

The crystal structure of lead tetraborate, PbO.2B2O3, has been refined using single-crystal X-ray diffraction data (Mo Kα radiation, λ = 0.71069 Å). Crystal data at room temperature: Mr = 362.43, orthorhombic, P21 nm (C 7 2v ), a = 4.251 (2), b = 4.463 (3), c = 10.860 (3) Å, V = 206.04 Å3 with Z = 2, μ = 402.6 cm−1, Dx = 5.88 Mg m−3, F(000) = 316, final R = 0.022, wR = 0.025 over 655 reflections with I > 2.5σ(I). Atomic coordinates are in general agreement with those previously reported for the isostructural compound, SrO.2B2O3, by Perloff & Block [Acta Cryst. (1966), 20, 274–279]. All the borons are tetrahedrally coordinated with a three-dimensional network formed from O atoms that are common to either two or three tetrahedra. The tetrahedra show deformation because the B—O bonds involving the two-coordinated O atoms are much shorter than those involved with three-coordinated O atoms. The Pb atoms are situated in empty tunnels running along [010] left by the network of tetrahedra. The Pb atoms display a highly asymmetric distribution of Pb—O bonding, with the five shortest bonds covering the range 2.483 (5)–2.664 (5) Å, being all situated to one side of the Pb atom. Preliminary investigations of the non-linear optical behaviour of lead tetraborate are also discussed. The results indicate that doping with barium should lead to a new non-linear optical material that is both phase-matchable and has a high optical non-linearity.

scholarly journals (5-Methylpyrazine-2-carboxylato-κ2N1,O)bis[2-(4-methylpyridin-2-yl-κN)-3,5-bis(trifluoromethyl)phenyl-κC1]iridium(III) chloroform hemisolvate

2014 ◽  
Vol 70 (2) ◽  
pp. m34-m34
Author(s):  
Young-Inn Kim ◽  
Young-Kwang Song ◽  
Sung Kwon Kang
Keyword(s):  
Solvent Molecule ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Asymmetric Unit ◽  
Bidentate Ligands ◽  
Acta Cryst ◽  
Complex Molecules ◽  
Distorted Octahedral ◽  
Cell Data ◽  
Unit Cell Data

In the title complex, [Ir(C14H8F6N)2(C6H5N2O2)]·0.5CHCl3, the IrIIIatom adopts a distorted octahedral geometry, being coordinated by three N atoms (arranged meridionally), two C atoms and one O atom of three bidentate ligands. The complex molecules pack with no specific intermolecular interactions between them. TheSQUEEZEprocedure inPLATON[Spek (2009).Acta Cryst.D65, 148–155] was used to model a disordered chloroform solvent molecule; the calculated unit-cell data allow for the presence of half of this molecule in the asymmetric unit.

scholarly journals Polymorph of (E)-N′-(4-chlorobenzylidene)isonicotinohydrazide monohydrate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Jigmat Stondus ◽  
Sumati Anthal ◽  
A. Jayashree ◽  
B. Narayana ◽  
B. K. Sarojini ◽  
...  
Keyword(s):  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Two Dimensional ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings

The title hydrate, C13H10ClN3O·H2O, is the orthorhombic polymorph of the previously reported monoclinic compound [Fun et al. (2012). Acta Cryst. E68, o2303–o2304). In the title compound, the dihedral angle between the pyridine and benzene rings is 18.0 (2)°. In the crystal, the Schiff base molecules and water molecules are linked via O—H...O, N—H...O and O—H...N hydrogen bonds, forming a two-dimensional network parallel to (001). In addition, the Schiff base molecules are linked end-to-end by weak C—H...Cl hydrogen along the c-axis direction, forming an overall three-dimensional network. Weak C—H...π interactions are also observed.

scholarly journals Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate

2018 ◽  
Vol 74 (1) ◽  
pp. 83-87
Author(s):  
Lili Wang ◽  
Alexander S. Filatov ◽  
Gregory S. Engel
Keyword(s):  
Three Dimensional ◽  
Ring System ◽  
Helical Chain ◽  
Two Dimensional ◽  
Allyl Ester ◽  
Acta Cryst ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Solvent Molecules ◽  
Supramolecular Aggregates

In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the pentasubstituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph2O and CHCl3, as identified by NMR) were removed with thePLATONSQUEEZE algorithm [Spek (2015).Acta Cryst.C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H...O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl...π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4ring is utilized as both a donor and an acceptor of Cl...π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

scholarly journals 1,3,5-Tris(4-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

2014 ◽  
Vol 70 (2) ◽  
pp. o118-o118
Author(s):  
Li Fang ◽  
Feifei Li ◽  
Xuemei Luo
Keyword(s):  
Benzene Ring ◽  
Title Compound ◽  
Heterocyclic Ring ◽  
Central Ring ◽  
Acta Cryst ◽  
Rotation Symmetry ◽  
Compound C ◽  
Solvent Molecules ◽  
Cell Data ◽  
Unit Cell Data

The complete molecule of the title compound, C24H21N3O6, is generated by the application of threefold rotation symmetry about an axis perpendicular to the central ring. The molecule exhibits a propeller-like shape. The dihedral angle between each benzene ring and the heterocyclic ring is 74.0 (1)°. The molecules pack with no specific intermolecular interactions between them. TheSQUEEZEprocedure inPLATON[Spek (2009).Acta Cryst.D65, 148–155] was used to model disordered solvent molecules, presumed to be acetone; the calculated unit-cell data do not take into account the presence of these.

Intermolecular C—H...O, Cl...Cl and π–π interactions in the 2-dichloromethyl derivative of vitamin K3

2013 ◽  
Vol 69 (12) ◽  
pp. 1563-1566
Author(s):  
Raffaella Soave ◽  
Pietro Colombo
Keyword(s):  
Hydrogen Bonds ◽  
Vitamin K ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Two Dimensional ◽  
Vitamin K3 ◽  
Synthetic Compound ◽  
Space Group ◽  
Π Interactions

The title 1,4-naphthoquinone, 2-dichloromethyl-3-methyl-1,4-dihydronaphthalene-1,4-dione, C12H8Cl2O2, is a chlorinated derivative of vitamin K3, which is a synthetic compound also known as menadione. Molecules of (I) are planar and lie on a crystallographic mirror plane (Z′ = 0.5) in the space groupPnma. They are connected to each other by C—H...O hydrogen bonds, forming two-dimensional layers parallel to theacplane. In addition, Cl...Cl and π–π interactions link adjacent molecules in different layers, thus forming zigzag ribbons along thebaxis, such that a three-dimensional architecture is generated.

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