Synthesis and Crystal Structures of [Cu{HC(pz)3}(SCN)2] and [Cu(tacn)(SCN)2] (HC(pz)3: Tris(Pyrazolyl)Methane; Tacn: 1,4,7-Triazacyclononane)

2003 ◽  
Vol 2003 (5) ◽  
pp. 307-309 ◽  
Author(s):  
Wei-Zheng Shen ◽  
Cheng-Zhi Xie ◽  
Peng Cheng ◽  
Jiu-Tong Chen ◽  
Shi-Ping Yan ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Copper Complexes ◽  
Crystal Packing ◽  
Copper Ions ◽  
Lattice Parameters ◽  
Copper Salt ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Group A ◽  
Mononuclear Compounds

Two novel copper complexes with formulae [Cu{HC(pz)3}(SCN)2] 1 and [Cu(tacn)(SCN)2] 2 have been obtained by the reaction of HC(pz)3 and tacn with a copper salt and thiocyanate. The complex 1 crystallises in the orthorhombic space group Aba2, with lattice parameters a = 25.7715(7) Å, b = 7.5034(3) Å, c = 16.2328(6) Å, Z = 8, R1 = 0.0613, wR2 = 0.1353. The complex 2 crystallises in the orthorhombic space group P2(1)2(1)2(1), with lattice parameters a = 8.640(4) Å, b = 10.890(5) Å, c = 13.833(6) Å, Z = 4, R1 = 0.0343, wR2 = 0.0679. Both complexes are isostructural mononuclear compounds. The central copper ions of 1 and 2 are coordinated by three nitrogen atoms of the ligands and two nitrogen atoms of the two thiocyanate ions. Depending on the ligands, the two complexes forms different weak bonds resulting in different crystal packing.

scholarly journals Synthesis, Crystal Structures, and Molecular Properties of Three Nitro-Substituted Chalcones

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1589
Author(s):  
Alam Yair Hidalgo ◽  
Manuel Velasco ◽  
Eduardo Sánchez-Lara ◽  
Abraham Gómez-Rivera ◽  
Miguel A. Vilchis-Reyes ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Functional Groups ◽  
Direct Effect ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Orthorhombic Space Group ◽  
Trans Conformation ◽  
Space Group ◽  
X Ray

Three functionalized chalcones containing combinations of nitro functional groups have been synthesized via Claisen-Schmidt condensation between 2-nitroacetophenone and nitrobenzaldehyde, and the crystal structures obtained ((E)-1,3-bis(2-nitrophenyl)prop-2-en-1-one, 1a, (E)-1-(2-nitrophenyl)-3-(3-nitrophenyl)prop-2-en-1-one, 1b and (E)-1-(2-nitrophenyl)-3-(4-nitrophenyl)prop-2-en-1-one, 1c), C15H10N2O5, are reported. Compounds 1a and 1c crystallized in the triclinic centrosymmetric space group P1¯, whereas compound 1b crystallized in the orthorhombic space group Pbca. The X-ray analysis reveals that structures 1a and 1b exhibits s-trans conformation, whereas structure 1c exists in s-cis conformation, concerning the olefinic double bonds. In addition, the results show that the position of the nitro substituent attached to the aromatic B-ring has a direct effect on the molecular coplanarity of these compounds. The Hirshfeld surface analysis suggests that the non-covalent π-π stacking interactions are the most important contributors for the crystal packing of 1a and 1b. In 1c, the crystal packing is mainly stabilized by weak intermolecular C―H···O interactions due to the planar nature of the molecule.

scholarly journals Metallkomplexe mit Hexamethylentetramin als Ligand, V II [1] Kristallstrukturen des Zinkchlorid-Adduktes ZnCl2 • C6H12N4 und des Zinkbromid-Adduktes ZnBr2-C6H12N4 / Metal Complexes with Hexamethylenetetramine as a Ligand, V II [1] Crystal Structures of the Zinc Chloride Adduct ZnCl2 • C6H12N4, and the Zinc Bromide Adduct ZnBr2 • C6H12N4

1985 ◽  
Vol 40 (12) ◽  
pp. 1756-1758 ◽  
Author(s):  
Joachim Pickardt ◽  
Pamela Droas
Keyword(s):  
Metal Complexes ◽  
Crystal Structures ◽  
Zinc Chloride ◽  
Standard Setting ◽  
Lattice Parameters ◽  
Bidentate Ligands ◽  
Orthorhombic Space Group ◽  
Zinc Bromide ◽  
Space Group ◽  
Chloride Adduct

Abstract By reaction of zinc chloride and zinc bromide with hexamethylenetetramine in water/methanol crystals of the adducts ZnCl2 • C6H12N4 and ZnBr2 • C6H12N4, resp. were obtained. The compounds are isotypic, they crystallize in the orthorhombic space group P21am (non-standard setting of space group Pmc21, No. 26), Z = 2. The lattice parameters of the zinc chloride adduct are a = 1168.0(4), b = 685.7(4), and c = 601.1(4) pm, of the zinc bromide adduct a - 1188.9(6), b = 721.5(5), and c = 602.3(4) pm. The adducts are polymeric, they form parallel chains in the crystal. The zinc atoms are bonded to two halogen atoms and, via nitrogen atoms, to two hexamethylenetetramine molecules, which act as bidentate ligands. The coordination of the zinc atoms is approximately tetrahedral

Die Kristallstrukturen von (η5-C5Me5)MoMe4 und (η5-C5Me5)WMe4 / The Crystal Structures of (η5-C5Me5)MoMe4 and (η5-C5Me5)WMe4

1995 ◽  
Vol 50 (8) ◽  
pp. 1207-1209 ◽  
Author(s):  
Katrin Köhler ◽  
Alexander Steiner ◽  
Herbert W. Roesky
Keyword(s):  
Crystal Structures ◽  
Lattice Parameters ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Pyramidal Geometry ◽  
Square Pyramidal Geometry

The crystal structures of (η5-C5Me5)MoMe4 1 and (η5-C5Me5)WMe4 2 are reported. 1 and 2 crystallize in the orthorhombic space group Pbcm with the lattice parameters a = 681.4(2) pm, b = 1538.6(6) pm, c = 1402.4(6) pm with 4 units per cell (1), and a = 684.99(6) pm, b = 1547.3(2) pm, c = 1405.5(2) pm with 4 units per cell (2). Both compounds are monomeric and have a square-pyramidal geometry.

scholarly journals β-Y(BO2)3 – a new member of the β-Ln(BO2)3 (Ln=Nd, Sm, Gd–Lu) structure family

2017 ◽  
Vol 72 (12) ◽  
pp. 983-988 ◽  
Author(s):  
Martin K. Schmitt ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

Abstractβ-Y(BO2)3 was synthesized in a Walker-type multianvil module at 5.9 GPa/1000°C. The crystal structure has been elucidated through single-crystal X-ray diffraction. β-Y(BO2)3 crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a=15.886(2), b=7.3860(6), and c=12.2119(9) Å. Its crystal structure will be discussed in the context of the isotypic lanthanide borates β-Ln(BO2)3 (Ln=Nd, Sm, Gd–Lu).

Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (S,S)-N,N′-monothiooxalyldileucine methyl ester and its dithio analogue

2004 ◽  
Vol 60 (1) ◽  
pp. 90-96 ◽  
Author(s):  
Biserka Kojić-Prodić ◽  
Berislav Perić ◽  
Zoran Štefanić ◽  
Anton Meden ◽  
Janja Makarević ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Methyl Ester ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Bond Network ◽  
Bonding Systems

To compare the structural properties of oxalamide and thiooxalamide groups in the formation of hydrogen bonds suitable for supramolecular assemblies a series of retropeptides was studied. Some of them, having oxalamide bridges, are gelators of organic solvents and water. However, retropeptides with oxygen replaced by the sp 2 sulfur have not exhibited such properties. The crystal structures of the two title compounds are homostructural, i.e. they have similar packing arrangements. The monothio compound crystallizes in the orthorhombic space group P212121 with two molecules in the asymmetric unit arranged in a hydrogen-bond network with an approximate 41 axis along the crystallographic b axis. However, the dithio and dioxo analogues crystallize in the tetragonal space group P41 with similar packing patterns and hydrogen-bonding systems arranged in agreement with a crystallographic 41 axis. Thus, these two analogues are isostructural having closely related hydrogen-bonding patterns in spite of the different size and polarity of oxygen and sulfur which serve as the proton acceptors.

The Dichloroplatinum(II) and Dichloropalladium(II) Complexes of 1,4-Diazacycloheptane: Preparative, Structural and Conformational Studies

1996 ◽  
Vol 49 (12) ◽  
pp. 1301 ◽  
Author(s):  
GW Allen ◽  
ECH Ling ◽  
LV Krippner ◽  
TW Hambley
Keyword(s):  
Crystal Structures ◽  
Chelate Ring ◽  
Chair Conformation ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Membered Chelate Ring ◽  
Alternative Conformation

The preparation and purification of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] ( hpip = homopiperazine = 1,4-diazacycloheptane) are described. Crystal structures of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] have been determined by X-ray diffraction methods and refined to R values of 0.023 (932 F) and 0.023 (948 F). The crystals of [Pt( hpip )Cl2] are orthorhombic, space group Pbcm , a 7.7019(8), b 9.8080(12), c 12.1944(14) Ǻ, and those of [Pd( hpip )Cl2] are monoclinic, space group P21/m, a 6.1001(9), b 11.527(2), c 6.458(I) Ǻ, β 106.30(2)°. The seven- membered rings of the ligands in both complexes adopt boat-like conformations in which the five- membered chelate ring has an eclipsed N-C-C-N group and the six- membered chelate ring adopts a chair conformation. Molecular mechanics methods were used to investigate whether this conformation was a crystallographic artefact but it was found to be real. An alternative conformation in which the six-membered chelate ring adopts a skew-boat conformation was also investigated. It was found to be less stable than the conformation observed in the crystal structures, but to a degree that depends on whether non-bonded interactions involving the metal atom were included or not.

Strukturen der mehrkernigen nickelthiolato-komplexe [(μ-SMe)2(Ni(MeNHCS2))2] und cyclo-[(μ-SMe)2Ni]6 / Structures of Two Polynuclear Nickel-Thiolato-Complexes [(μ-SMe)2(Ni(MeNHCS2))2] and cyclo-[(μ-SMe)2Ni]6

1994 ◽  
Vol 49 (6) ◽  
pp. 770-772 ◽  
Author(s):  
Klaus Schulbert ◽  
Rainer Mattes
Keyword(s):  
Crystal Structures ◽  
Nickel Acetate ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Dithiocarbamic Acid ◽  
Coordination Spheres ◽  
Partial Degradation ◽  
Acid Esters

The reactions of N-substituted dithiocarbamic acid esters and nickel acetate yield, by partial degradation of the esters, the polynuclear nickel thiolato complexes cyclo-[(μ-SMe)2Ni]6, 1 and [(μ-SMe)2(Ni(MeNHCS2))2, 2. Their crystal structures have been determined. The Ni coordination spheres are comprised of four sulfur atoms in a planar arrangement. 1 is a second, highly symmetrical modification of the already known cyclic hexamer Ni6(SMe)12. In 2 two Ni(PhNHCS2) moieties are bridged to dimers by thiolato groups. Two of these dimers are connected to a tetramer by weak axial Ni-S interactions. Crystal data for 1: monoclinic, space group P21/n, a = 986.1(2), b = 1308.1(3), c = 1228.6(2) pm, β = 96.07(3)°, Z = 2, R = 0.072, Rw = 0.062, 3797 reflections. 2: orthorhombic, space group Pnma, a = 1790.0(4), b = 1806.7(4), c = 934.4(2) pm. Z = 4, R = 0.061, Rw = 0.051, 2079 reflections

Zur Struktur und Dotierung von Selenosilikaten: die Kristallstruktur von Er2SeSiO4 und Er3,75Ca0,25Se2,75Cl0,25Si2O7 Structure and Doping of Seleno Silicates: the Crystal Structures of Er2SeSiO4 and Er3,75Ca0,25Se2,75Cl0,25Si2O7

1994 ◽  
Vol 49 (6) ◽  
pp. 733-740 ◽  
Author(s):  
Klaus Stöwe
Keyword(s):  
Crystal Structures ◽  
Structure Analysis ◽  
Rare Earths ◽  
Structure Determination ◽  
Lattice Parameters ◽  
Energy Dispersive ◽  
Space Group ◽  
X Ray ◽  
By Products

Well-shaped brown and pink isometric crystals were obtained as by-products of the synthesis of erbium selenides from the elements in evacuated and sealed silica ampoules with graphite inlets. They could be identified as erbium seleno mono- and disilicates by energy dispersive X-ray fluorescence and X-ray structure determination. The monosilicate Er2SeSiO4 crystallizes isotypically to Nd2SeSiO4 in the space group Pbcm with the lattice parameters a = 600.2(2), b = 688.0(2), c = 1075.2(2) pm and represents the second known seleno inosilicate of the rare earths. From X-ray structure analysis an isotypic relation between the disilicate Er3,75Ca0,25Se2,75Cl0,25Si2O7 and the compound Sm4S3Si2O7 was found, the former crystallizing in the space group I41/amd with the lattice parameters a - 1177.7(2) and c = 1376.5(2) pm. The doping o f the sorosilicate with the elements Ca and Cl originated from contam inations in the graphit inlets used in the procedure

scholarly journals Die Kristallstrukturen von (1,5-Ditolylpentaazadienido)(triphenylphosphan)gold(I) und 1,5-Ditolyl-3-methylpentaazadien / The Crystal Structures of (1,5-Ditolylpentaazadienido)(triphenylphosphane)gold(I) and 1,5-Ditolyl-3-methylpentaazadien

1988 ◽  
Vol 43 (10) ◽  
pp. 1219-1223 ◽  
Author(s):  
Johannes Beck
Keyword(s):  
Nitrogen Atom ◽  
Crystal Structures ◽  
Phosphorus Atom ◽  
Gold Atom ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Lattice Constants ◽  
Monomeric Complex ◽  
Single Bonds

PPh3Au(tolN5tol) is obtained by the reaction of PPh3Au+ClO4- with Tl(tolN5tol). It crystallizes in the monoclinic space group P21/c with the lattice parameters a = 1548.8(5), b = 1070.7(2), c = 1779.1(3) pm, β = 90.33(2)°, Z = 4. In the monomeric complex the gold atom is nearly linearcoordinated by the phosphorus atom of the PPh3 group and nitrogen atom N3 of the pentaazadienido ligand ( N3 - Au - P 178.4°). tolNN(NCH3)NNtol crystallizes in the orthorhombic space group Pccn with the lattice constants a = 2426.7(9), b = 469.3(2), c = 1195.3(4) pm. The unit cell contains four molecules, located on twofold axes. Due to the isolobality of the CH3 and the PPh3Au group, the two structures are closely related. Both contain the typical planar zig-zag chain of five nitrogen atoms with located double bonds N1-N2 and N4 - N5 (from 119.8 to 126.6 pm) and shortened single bonds N2 - N3 and N3 - N4 (132.7 to 140.0 pm).

Die neuen Oxoarsenate(III) AAsO2 (A = Na, K, Rb) und Cs3As5O9. Darstellung, Kristallstrukturen und Raman-Spektren / The New Oxoarsenates(III) AAsO2 (A = Na, K, Rb) and Cs3As5O9. Synthesis, Crystal Structures and Raman Spectra

2003 ◽  
Vol 58 (7) ◽  
pp. 620-626 ◽  
Author(s):  
Franziska Emmerling ◽  
Caroline Röhr
Keyword(s):  
Crystal Structures ◽  
Metal Content ◽  
Alkali Metals ◽  
Alkaline Metal ◽  
Tetrahedral Coordination ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Metal Arsenates

The new alkaline metal arsenates(III) were synthesized at a temperature of 500 °C via reaction of stoichiometric mixtures of the elemental alkali metals A and As2O3. In the crystal structures of the four title compounds, which have been determined by single crystal x-ray diffraction, the As(III) atoms are in ψ-tetrahedral coordination by oxygen exclusively. In NaAsO2 (orthorhombic, space group Pbcm, a = 1429.6(9), b = 677.3(3), c = 509.1(2) pm, Z = 8) and the compounds AAsO2 (A = K/Rb, orthorhombic, space group Pbcm, a = 715.1(2)/729.7(5), b =748.0(1)/775.2(5), c = 539.20(17)/541.1(3) pm, Z = 4) the AsO3 ψ-tetrahedra are condensed to form zig-zag chains [AsOO2/2]−. In the Cs phase Cs3As5O9 with a lower alkaline metal content (trigonal, space group P31m, a = 845.5(3), c = 602.6(2) pm, Z = 1) the two crystallographically independent ψ-tetrahedra AsO3/2 and AsOO2/2 are connected in a 2:3 ratio to give polar sheets [As5O9]3−.

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