Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Crystal structure of chlorido(5,10,15,20-tetraphenylporphyrinato-κ4N)manganese(III) 2-aminopyridine disolvate

2015 ◽  
Vol 71 (2) ◽  
pp. 165-167 ◽  
Author(s):  
Wafa Harhouri ◽  
Salma Dhifaoui ◽  
Shabir Najmudin ◽  
Cecilia Bonifácio ◽  
Habib Nasri
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Axial Ligand ◽  
Pyramidal Geometry ◽  
Porphyrin Macrocycle ◽  
Planar Conformation ◽  
Solvent Molecules ◽  
Square Pyramidal Geometry

In the title compound, [Mn(C44H28N4)Cl]·2C5H6N2, the MnIIIcentre is coordinated by four pyrrole N atoms [averaged Mn—N = 2.012 (4) Å] of the tetraphenylporphyrin molecule and one chloride axial ligand [Mn—Cl = 2.4315 (7) Å] in a square-pyramidal geometry. The porphyrin macrocycle exhibits a non-planar conformation with majorrufflingandsaddlingdistortions. In the crystal, two independent solvent molecules form dimers through N—H...N hydrogen bonding. In these dimers, one amino N atom has a short Mn...N contact of 2.642 (1) Å thus completing the Mn environment in the form of a distorted octahedron, and another amino atom generates weak N—H...Cl hydrogen bonds, which link further all molecules into chains along theaaxis.

Improved syntheses, and structural and electronic characterization of carboxamide-substituted TpCONHPh,Meand TpCONHt-Bu,Meligands

2013 ◽  
Vol 69 (9) ◽  
pp. 947-953 ◽  
Author(s):  
Eric R. Sirianni ◽  
Glenn P. A. Yap ◽  
Eser S. Akturk ◽  
Klaus H. Theopold
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Spectroscopic Properties ◽  
Carbonyl Complexes ◽  
Strong Electron ◽  
Complex Molecules ◽  
Solvent Molecules ◽  
Related Compounds

Improvements in the syntheses of the carboxamide-substituted tris(pyrazolyl)borate ligands TpCONHPh,Me[tris(3-anilinocarbonyl-5-methylpyrazol-1-yl)borate] and TpCONHt-Bu,Me[tris(3-tert-butylaminocarbonyl-5-methylpyrazol-1-yl)borate] are reported. Their TlIsalts, namely [tris(3-anilinocarbonyl-5-methylpyrazol-1-yl-κN2)borato]thallium(I), [Tl(C33H31BN9O3)], (II), and [tris(3-tert-butylaminocarbonyl-5-methylpyrazol-1-yl-κN2)borato]thallium(I), [Tl(C27H43BN9O3)], (III), as well as the CuIcarbonyl complexes (TpCONHPh,Me)Cu(CO), namely carbonyl[tris(3-anilinocarbonyl-5-methylpyrazol-1-yl-κN2)borato]copper(I) tetrahydrofuran trisolvate, [Cu(C33H31BN9O3)(CO)]·3C4H8O, (IV), and (TpCONHt-Bu,Me)Cu(CO), namely carbonyl[tris(3-tert-butylaminocarbonyl-5-methylpyrazol-1-yl-κN2)borato]copper(I) tetrahydrofuran hemisolvate, [Cu(C27H43BN9O3)(CO)]·0.5C4H8O, (V), have been prepared. Their spectroscopic properties and structures are compared with those of related compounds. The molecules of (II)–(V) show hydrogen bonding to either solvent molecules or neighboring complex moleculesviaamide groups. The title compounds feature the ability to engage other ligands in hydrogen bonding and they show strong electron-withdrawing character. Compound (V) displays voids ofca800 Å3in the crystal structure.

Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium–3,5-dinitrobenzoate–quinoline–water (3/3/2/2)

2016 ◽  
Vol 72 (10) ◽  
pp. 738-742 ◽  
Author(s):  
Daniel E. Lynch ◽  
Graham Smith ◽  
Tony D. Keene ◽  
Peter N. Horton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Ternary Systems ◽  
Causative Factor ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Solvent Molecules ◽  
Ring Centroid ◽  
Low Symmetry

The study of ternary systems is interesting because it introduces the concept of molecular preference/competition into the system where one molecule may be displaced because the association between the other two is significantly stronger. Current definitions of a tertiary system indicate that solvent molecules are excluded from the molecule count of the system and some of the latest definitions state that any molecule that is not a solid in the parent form at room temperature should also be excluded from the molecule count. In the structure of the quinoline adduct hydrate of tryptaminium 3,5-dinitrobenzoate, 3C10H13N2+·3C7H3N2O6−·2C9H7N·2H2O, the asymmetric unit comprises multiple cation and anion species which are conformationally similar among each type set. In the crystal, a one-dimensional hydrogen-bonded supramolecular structure is generated through extensive intra- and inter-unit aminium N—H...O and N—H...N, and water O—H...O hydrogen bonds. Within the central-core hydrogen-bonding associations, conjoined cyclicR44(10),R53(10) andR44(12) motifs are generated. The unit is expanded into a one-dimensional column-like polymer extending along [010]. Present also in the crystal packing of the structure are a total of 19 π–π interactions involving both cation, anion and quinoline species [ring-centroid separation range = 3.395 (3)–3.797 (3) Å], as well as a number of weak C—H...O hydrogen-bonding associations. The presence of the two water molecules in the crystal structure is considered to be the principal causative factor in the low symmetry of the asymmetric unit.

scholarly journals Bis(flavonolato-κ2O,O′)dioxidoosmium(VI) dichloromethane disolvate

IUCrData ◽  
2017 ◽  
Vol 2 (9) ◽  
Author(s):  
Will Lynch ◽  
Clifford Padgett
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Cation ◽  
Bond Angle ◽  
Central Metal ◽  
Bond Angles ◽  
Bond Lengths ◽  
Solvent Molecules

In the crystal structure of the title solvatedtrans-dioxidoosmium(VI) flavonolate (flav) complex, [Os(C15H9O3)2O2]·2CH2Cl2or [Os(flav)2O2]·2CH2Cl2, the two dichloromethane solvent molecules have nonclassical hydrogen-bonding contacts at or greater than 3.18 Å. The pseudo-octahedrally coordinated central metal cation is observed with all donor atoms being oxygen. The Os=O bond lengths are 1.721 (5) and 1.728 (5) Å, with a 170.4 (2)° bond angle. The O—Os bond lengths arising from the flanvonolate ligand are observed to all be slightly over 2.0 Å. The chelate bond angles arising from the flavonolate O atoms with the osmium cation are constrained by the ligand at 80.72 (18) and 80.92 (17)°.

scholarly journals 5,11,17,23-Tetra-tert-butyl-25,27-bis[2-(4-nitrophenoxy)ethoxy]calix[4]arene-26,28-diol acetonitrile tetrasolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1336-o1337
Author(s):  
Jiu-Mao Yuan ◽  
Yong-Hong Gao ◽  
Jian-Ping Ma ◽  
Dian-Shun Guo
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Cone Conformation ◽  
Compound C ◽  
Butyl Group ◽  
Benzene Rings ◽  
The Mean ◽  
Solvent Molecules

In the crystal structure of the title compound, C60H70N2O10·4CH3CN, the calix[4]arene molecule adopts an open-cone conformation with two intramolecular O—H...O hydrogen bonds. The four benzene rings of the calix[4]arene are twisted to the mean plane defined by four methylene C atoms bridging the benzene rings, with dihedral angles ranging from 57.74 (10) to 65.99 (12)°. Two pendant nitrophenyl rings are nearly perpendicular to each other, the dihedral angle being 70.9 (3)°. The asymmetric unit of the crystal structure contains four acetonitrile solvent molecules, one of which lies in the calix cavity and makes C—H...π interactions and another links with the calix[4]areneviaC—H...O hydrogen bonding. Onetert-butyl group is disordered over two sets of sites, with a 0.736 (13):0.264 (13) occupancy ratio.

scholarly journals Bis(4-aminophenylhydroxamato-κ2 O,O′)copper(II) methanol disolvate

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Yansi Zhao ◽  
Yanmei Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Complex ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Bidentate Ligands ◽  
Metal Centre ◽  
Square Planar ◽  
Solvent Molecules

In the title complex, [Cu(C7H7N2O2)2]·2CH3OH, the metal centre is coordinated by two 4-aminophenylhydroxamate bidentate ligands, in a distorted square-planar geometry. The asymmetric unit is completed by two methanol solvent molecules, which are involved in hydrogen bonding with N—H functionalities of the free hydroxamate groups. The crystal structure also features N—H...O bonds formed by the NH2 groups, and O—H...O hydrogen bonds with the methanol solvent molecules as donors.

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

scholarly journals Crystal structure of bis(2-{[(pyridin-2-yl)methylidene]amino}benzoato-κ3N,N′,O)cobalt(II)N,N-dimethylformamide sesquisolvate

2014 ◽  
Vol 70 (10) ◽  
pp. 164-166 ◽  
Author(s):  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Olga Yu. Vassilyeva ◽  
Brian W. Skelton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Coordination Sphere ◽  
Anthranilic Acid ◽  
Crystal Packing ◽  
Schiff Base Ligands ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Solvent Molecules

The title compound, [Co(C13H9N2O2)2]·1.5C3H7NO, is formed as a neutral CoIIcomplex with dimethylformamide (DMF) solvent molecules. The CoIIatom has a distorted O2N4octahedral coordination sphere defined by two tridentate anionic Schiff base ligands with the O atoms beingcis. The coordination sphere around the CoIIatom is geometrically different from that reported for the co-crystal [Co(C13H9N2O2)2]·AA·H2O (AA is anthranilic acid). One of the DMF solvent molecules was modelled as being disordered about a crystallographic inversion centre with half-occupancy. The crystal structure is made up from alternating layers of complex molecules and DMF molecules parallel to (010). C—H...O hydrogen-bonding interactions between the complex molecules and the solvent molecules consolidate the crystal packing.

scholarly journals Crystal structure of (methanol-κO)[5,10,15,20-tetrakis(2-aminophenyl)porphyrinato-κ4 N]zinc(II)–chloroform–methanol (1/1/1)

2018 ◽  
Vol 74 (9) ◽  
pp. 1285-1289 ◽  
Author(s):  
Lisa Leben ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Electron Density ◽  
Solvent Molecule ◽  
Methanol Molecule ◽  
Acta Cryst ◽  
Picket Fence ◽  
Phenyl Rings ◽  
Residual Electron Density ◽  
Solvent Molecules

In the crystal structure of the title compound, [Zn(C44H32N8)(CH3OH)]·CHCl3·CH3OH, the ZnII cation is coordinated by four porphyrin N and one methanol O atom within a slightly distorted square-pyramidal environment and is shifted out of the porphyrin plane towards the direction of the methanol molecule. The methyl group of the coordinating methanol molecule is disordered over two sets of sites. The porphyrin backbone is nearly planar and the phenyl rings are almost perpendicular to the porphyrin plane. As is typical for picket-fence porphyrins, all four ortho substituents of the meso-phenyl groups (here the amino groups) are facing to the same side of the porphyrin molecule. In the crystal structure, two neighbouring porphyrin complexes form centrosymmetric dimers that are connected via O—H...N hydrogen bonding. With the aid of additional N—H...N and C—H...N hydrogen bonding, these dimers are stacked into columns parallel to [010] that are finally arranged into layers parallel to (001). Between these layers channels are formed where chloroform solvent molecules are located that are connected to the porphyrin complexes by weak C—H...Cl hydrogen bonding. There are additional cavities in the structure where some small residual electron density is found, indicating the presence of disordered methanol molecules, but a reasonable model could not be refined. Therefore the contribution of the electron density associated with the methanol solvent molecule was removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. Nevertheless, the given chemical formula and other crystal data take into account the methanol solvent molecule.

scholarly journals Crystal structure of μ-fluorido-bis{(η4-cyclooctadiene)[hexafluoridoantimonato(V)]platinum(II)} hexafluoridoantimonate(V) hydrogen fluoride 0.75-solvate

2016 ◽  
Vol 72 (1) ◽  
pp. 14-16
Author(s):  
Konrad Seppelt ◽  
Roland Friedemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Fluoride ◽  
Bond Angle ◽  
Complex Cation ◽  
Three Dimensional ◽  
The Third ◽  
Hydrogen Bonding Interactions ◽  
Square Planar ◽  
Solvent Molecules

In the complex cation of the binuclear solvated title salt, [Pt2F(SbF6)2(C8H12)2]SbF6·0.75HF, an F atom bridges the two platinum(II) atoms with a bond angle of 123.3 (2)°. The corresponding Pt—F bond lengths are in the range of other fluorine-bridged binuclear platinum(II) complexes. Two of the three SbF6−anions each coordinate with one F atom to one platinum(II) atom. Including the η4-bound cyclooctadiene (COD) ligands, the overall coordination sphere of each platinum(II) atom is square-planar. The third SbF6−anion is not bound to the complex. Hydrogen fluoride is present in the crystal structure as a solvent disordered over three positions, each with an occupancy of 0.25. F...F distances of 2.5512 (7), 2.6076 (8) and 3.2215 (10) Å to surrounding SbF6−anions are indicative of F—H...F hydrogen-bonding interactions although no H atoms could be localized for the disordered solvent molecules. The resulting hydrogen-bonded network is three-dimensional.

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