Evaluation of the relative importance of Ti–Cl⋯H–N hydrogen bonds and supramolecular interactions between perfluorophenyl rings in the crystal structures of [Ti(NR)Cl2(NHMe2)2] (R = iPr, C6H5 or C6F5)Electronic supplementary information (ESI) available: characterisation and crystal data for compounds 1–3. See http://www.rsc.org/suppdata/cc/b1/b109251k/

2001 ◽  
pp. 2738-2739 ◽  
Author(s):  
Nico Adams ◽  
Andrew R. Cowley ◽  
Stuart R. Dubberley ◽  
Andrew J. Sealey ◽  
Michael E. G. Skinner ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Supramolecular Interactions ◽  
Supplementary Information ◽  
Relative Importance ◽  
Crystal Data ◽  
Electronic Supplementary Information

scholarly journals Crystal structures of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin as the chloroform monosolvate and tetrahydrofuran monosolvate

2020 ◽  
Vol 76 (2) ◽  
pp. 214-220
Author(s):  
Christopher J. Kingsbury ◽  
Keith J. Flanagan ◽  
Marc Kielmann ◽  
Brendan Twamley ◽  
Mathias O. Senge
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Supramolecular Interactions ◽  
Porphyrin Ring ◽  
Similar Conformation

The crystal structures of the title compounds, two solvates (CHCl3 and THF) of a symmetric and highly substituted porphyrin, C44H2Br8F20N4 or OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen interactions with enclathrated solvent; supramolecular interactions of proximal macrocycles are additionally affected by solvent choice. The crystal studied for compound 1·CHCl3 was refined as an inversion twin. One pentafluorophenyl group was modelled as disordered over two sites [occupancy ratio = 0.462 (7):0.538 (7)]. The chloroform solvate was also modelled as disordered over two orientations [occupancy ratio = 0.882 (7): 0.118 (7).

scholarly journals Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives

2018 ◽  
Vol 74 (3) ◽  
pp. 283-288
Author(s):  
Robert Nestler ◽  
Anke Schwarzer ◽  
Tobias Gruber
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Building Blocks ◽  
Molecular Structures ◽  
Supramolecular Interactions ◽  
Π Interactions ◽  
Compound Ii

Three anisole building blocks featuring bis(hydroxymethyl) or bis(bromomethyl) pendants have been analyzed with regard to their molecular structures and packing behaviour. The compounds are ethyl 3,5-bis(hydroxymethyl)-4-methoxybenzoate, C12H16O5, (I), [5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methanol [or 4-bromo-2,6-bis(hydroxymethyl)anisole], C9H11BrO3, (II), and 5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene [or 4-bromo-2,6-bis(bromomethyl)anisole], C9H9Br3O, (III). A typical supramolecular pattern involved C—H...π interactions generating molecular stacks, while π–π interactions were only observed in the absence of bromine, indicating a striking influence on the distances between adjacent aromatic moieties. When comparing bis(hydroxymethyl) compound (II) with bis(bromomethyl) compound (III), we found that the strong O—H...O hydrogen bonds in a zigzag arrangement in the first are replaced by C—H...Br interactions in the second without a change in the general packing.

Zur Kenntnis der Sulfite und Sulfithydrate des Zinks, Mangans, Magnesiums und Cobalts — Röntgenographische, spektroskopische und thermoanalytische Untersuchungen / Sulfites and Sulfite Hydrates of Zinc, Manganese, Magnesium and Cobalt-X-ray, Spectroscopic and Thermoanalytical Data

1977 ◽  
Vol 32 (11) ◽  
pp. 1230-1238 ◽  
Author(s):  
Heinz Dieter Lutz ◽  
Saleh M. El-Suradi ◽  
Bernward Engelen
Keyword(s):  
Thermal Analysis ◽  
Hydrogen Bonds ◽  
Ir Spectra ◽  
Single Crystal ◽  
Crystal Structures ◽  
Crystal Data ◽  
X Ray ◽  
Thermoanalytical Data ◽  
O 175 ◽  
Manganese Magnesium

IR, Raman, and X-ray data of ZnSO3 · 2½ H2O, ZnSO3 · 2 H2O, ZnSO3 ·½ H2O, ZnSO3, MnSO3 · 3 H2O, MnSO3 · H2O, MnSO3, MgSO3 · 6 H2O, MgSO3 · 3 H2O, CoSO3 · 3 H2O, CoSO3 · 2½ H2O, and CoSO3·2 H2O are presented. Except of MgSO3·6 H2O and ZnSO3 · 2½ H2O the crystal structures of these compounds are yet unknown. The following crystal data could be determined by single crystal measurements: ZnSO3 · 2 H2O (monoclinic, P21/n) : a = 642.1, b = 852.4, c = 757.4 pm, β = 98.93°, Z = 4, MnSO3 · 3 Η2Ο (monoclinic, Ρ21/n) : a = 665.0, b = 890.6, c = 879.3 pm, ß = 96.11°, Z = 4, MnSO3 · Η2Ο (orthorhombic) : a = 2565.1, b = 483.9, c = 576.0 pm, Z = 8, CoSO3 · 3 Η2Ο (orthorhombic, Pna21, isotype with MgSO3 · 3 H2O): a = 952.7, b = 942.0, c = 552.1 pm, Z = 4, CoSO3• 2½ H2O (tetragonal) : a = b = 946.4, c = 1021.1 pm, Z = 8, CoSO3 · 2 H2O (isotype with ZnSO3 · 2 H2O) : a = 639.7, b = 855.3, c = 753.7 pm, β = 98.85°, Z = 4. The IR spectra show that with exception of MnSO3· H2O strong hydrogen bonds are present in the sulfite hydrates. The decomposition of the sulfites has been examined by thermal analysis. Dehydration of the sulfite hydrates starts at 90 (ZnSO3 · 2½ H2O), 120 (ZnSO3 · 2 H2O), 175 (ZnSO3 · 1/2 H2O), 85 (MnSO3 · 3 H2O), 205 (MnSO3 · H2O), 70 (MgSO3 · 6 H2O), 130 (MgSO3 · 3 H2O), 120 (CoSO3 · 3 H2O), 140 (CoSO3 · 2½ H2O), and 150 °C (CoSO3 · 2 H2O). Decomposition of the anhydrous sulfites occurs at 300-350 (ZnSO3), 390-460 (MnSO3), and 400-530 °C (MgSO3).

The Preparation of a Mixed-Ligand Cobalt(III) Complex of DPPZ and Ethylenediamine: Crystal Structures of [Co(en)2(DPPZ)] (ClO4)3.0·5H2O, [Co(en)2(bpy)]Br(ClO4)2 and [Co(en)2(phen)] Br3

1999 ◽  
Vol 52 (8) ◽  
pp. 817 ◽  
Author(s):  
Alison M. Funston ◽  
Robert W. Gable ◽  
W. David McFadyen ◽  
Peter A. Tregloan
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Mixed Ligand ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Triclinic Space Group ◽  
Space Group ◽  
Octahedral Environment

The complex [Co(en)2(DPPZ)] (ClO4)3 (3) has been synthesized, and the crystal structures of this complex and those of [Co(en)2(bpy)] Br(ClO4)2 (1) and [Co(en)2(phen)] Br3 (2) have been determined. Crystal data for (1): M 614 . 13, monoclinic, space group C2/c (No. 15), a 16 . 7834(16), b 16 . 308(3), c 8 . 3167(15) Å, β 104 . 932(11)°, V 2199 . 4(6) Å, F(000) 1240, Z 4, Dc 1 . 855 g cm−3, µ 2 . 895 cm−1 , Mo Kα (graphite monochromatized) radiation, γ 0 . 71073 Å, T 293(1) K. Crystal data for (2): M 599 . 07, triclinic, space group P1 (No. 2), a 7 . 7113(11), b 10 . 633(2), c 12 . 9884(18) Å, α 85 . 745(15), b 78 . 258(11), γ 74 . 967(16)°, V 1006 . 7(3) Å, F(000) 588, Z 2, Dc 1 . 976 g cm−3, µ6 . 819 cm−1 , MoKα (graphite monochromatized) radiation, γ 0 . 71073 Å, T 293(1) K. Crystal data for (3): M 773 . 44, monoclinic, space group P 21/c (No. 14), a 20 . 296(2), b 9 . 6197(11), c 15 . 725(2) Å, β 92 . 850(10)°, V 3066 . 4(6) Å, F(000) 1579, Z 4, Dc 1 . 675 g cm−3 , µ 0 . 898 cm−1 , MoKα(graphite monochromatized) radiation, γ 0 . 71073 Å, T 293(1) K. In all three complexes the cobalt is in the usual octahedral environment, with the cations being linked by hydrogen bonds between the amine hydrogens and the anions into extended structures.

Kristallstrukturen von NaMg2OH(SO3)2 · H2O, NaMn2OH(SO3)2 · H2O , NaFe2OH(SO3)2 · H2O, NaCo2OH (SO3)2 H2O und NaZn2OH(SO3)2H2O/ Crystal Structures of NaMg2OH(SO3)2-H2O, NaMn2OH(SO3)2 · H2O,NaFe2OH(SO3)2H2O, NaCo2OH(SO3)2 · H2O, and NaZn2OH(SO3)2 · H2O

1986 ◽  
Vol 41 (7) ◽  
pp. 852-858 ◽  
Author(s):  
Willi Buchmeier ◽  
Bernward Engelen ◽  
Heinz Dieter Lutz
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Water Molecules ◽  
Two Dimensional ◽  
Crystal Data ◽  
Bivalent Metal ◽  
Triclinic Space Group ◽  
X Ray ◽  
Bivalent Metal Ions ◽  
The Mean

AbstractThe crystal structures of the isotypic hydroxosulfitometalates NaM2OH(SO3)2 ·1H2O with M = Mg, Mn, Fe, Co, and Zn were determined by means of X-ray single crystal data (triclinic space group P1̄ - Qi1, Z = 2). The final R for the 2223, 2496, 2440, 1461, and 3433 observed reflections are 0.043, 0.068, 0.025, 0.055, and 0.028, respectively. The bivalent metal ions (three types) are octahedrally coordinated by the oxygen atoms of adjacent SO32- ions (two types, both monodentate), OH- groups, and water molecules. The arrangement of the two OH- groups is trans, and of OH- and H2O cis with respect to the octahedral coordination. The mean metal oxygen distances are in the order M - OH2 > M -OSO22-> M - OH . The MO6 -octahedra are both vertex and edge sharing, forming two-dimensional networks parallel to (010), which are connected via hydrogen bonds. The water molecules form strong, linear, nearly symmetric (mm 2) hydrogen bonds to SO32- ions, the hydroxide ions weak bonds to water molecules.

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