scholarly journals FeBiS2Cl – A new iron-containing member of the MPnQ2X family

2020 ◽  
Vol 75 (11) ◽  
pp. 921-925
Author(s):  
Ina Remy-Speckmann ◽  
Thomas Bredow ◽  
Martin Lerch
Keyword(s):  
Mechanochemical Synthesis ◽  
Iron Atom ◽  
Theoretical Calculations ◽  
Bismuth Atom ◽  
Orthorhombic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
Black Powder ◽  
Anion Site ◽  
Synthesis Procedure

AbstractThe new sulfochloride FeBiS2Cl is obtained as a black powder following a mechanochemical synthesis procedure. The product crystallizes in the orthorhombic space group Cmcm (no. 63) with lattice parameters a = 3.82142(7), b = 12.2850(2) and c = 9.2911(2) Å. While the iron atom has an octahedral coordination environment, the bismuth atom is coordinated in the form of a bicapped trigonal prism. Both cation polyhedra form alternating layers, for iron built up of corner sharing octahedra along the c axis and edge sharing ones along the a axis. The bismuth polyhedra are connected through shared faces along the c axis and common edges along the a axis. Because of the distribution of sulfur and chlorine on a mixed anion site, the bismuth atoms occupy split positions. Experimental observations are supported by theoretical calculations.

scholarly journals Structural and theoretical studies of 4-chloro-2-methyl-6-oxo-3,6-dideuteropyrimidin-1-ium chloride (d 6)

2021 ◽  
Vol 77 (4) ◽  
pp. 390-395
Author(s):  
Ray J. Butcher ◽  
Andrew P. Purdy ◽  
Sean A. Fischer ◽  
Daniel Gunlycke
Keyword(s):  
Oxygen Atom ◽  
Title Compound ◽  
Theoretical Calculations ◽  
Chloride Anion ◽  
Monoclinic Space Group ◽  
Theoretical Studies ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Graph Set

The title compound, C5D6ClN2O+·Cl−, crystallizes in the orthorhombic space group, Pbcm, and consists of a 4-chloro-2-methyl-6-oxo-3,6-dihydropyrimidin-1-ium cation and a chloride anion where both moieties lie on a crystallographic mirror. The cation is disordered and was refined as two equivalent forms with occupancies of 0.750 (4)/0.250 (4), while the chloride anion is triply disordered with occupancies of 0.774 (12), 0.12 (2), and 0.11 (2). Unusually, the bond angles around the C=O unit range from 127.2 (6) to 115.2 (3)° and similar angles have been found in other structures containing a 6-oxo-3,6-dihydropyrimidin-1-ium cation, including the monclinic polymorph of the title compound, which crystallizes in the monoclinic space group P21/c [Kawai et al. (1973). Cryst. Struct. Comm. 2, 663–666]. The cations and anions pack into sheets in the ab plane linked by N—H...Cl hydrogen bonds as well as C—H...O and Cl...O interactions. In graph-set notation, these form R 3 3(11) and R 3 2(9) rings. Theoretical calculations seem to indicate that the reason for the unusual angles at the sp 2 C is the electrostatic interaction between the oxygen atom and the adjacent N—H hydrogen.

Synthesis, structure and bioactivity of Ni2+ and Cu2+ acylhydrazone complexes

2019 ◽  
Vol 75 (7) ◽  
pp. 927-934 ◽  
Author(s):  
Long-Yan Xie ◽  
Yu Zhang ◽  
Hao Xu ◽  
Chang-Da Gong ◽  
Xiu-Li Du ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Tridentate Ligand ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
Complex Ii ◽  
Emission Quenching ◽  
Urease Inhibitory

Two acylhydrazone complexes, bis{6-methyl-N′-[1-(pyrazin-2-yl-κN 1)ethylidene]nicotinohydrazidato-κ2 N′,O}nickel(II), [Ni(C13H12N5O)2], (I), and di-μ-azido-κ4 N 1:N 1-bis({6-methyl-N′-[1-(pyrazin-2-yl-κN 1)ethylidene]nicotinohydrazidato-κ2 N′,O}nickel(II)), [Cu2(C13H12N5O)2(N3)2], (II), derived from 6-methyl-N′-[1-(pyrazin-2-yl)ethylidene]nicotinohydrazide (HL) and azide salts, have been synthesized. HL acts as an N,N′,O-tridentate ligand in both complexes. Complex (I) crystallizes in the orthorhombic space group Pbcn and has a mononuclear structure, the azide co-ligand is not involved in crystallization and the Ni2+ centre lies in a distorted {N4O2} octahedral coordination environment. Complex (II) crystallizes in the triclinic space group P\overline{1} and is a centrosymmetric binuclear complex with a crystallographically independent Cu2+ centre coordinating to three donor atoms from the deprotonated L − ligand and to two N atoms belonging to two bridging azide anions. The two- and one-dimensional supramolecular structures are constructed by hydrogen-bonding interactions in (I) and (II), respectively. The in vitro urease inhibitory evaluation revealed that complex (II) showed a better inhibitory activity, with the IC50 value being 1.32±0.4 µM. Both complexes can effectively bind to bovine serum albumin (BSA) by 1:1 binding, which was assessed via tryptophan emission–quenching measurements. The bioactivities of the two complexes towards jack bean urease were also studied by molecular docking. The effects of the metal ions and the coordination environments in the two complexes on in vitro urease inhibitory activity are preliminarily discussed.

scholarly journals Structural and photoluminescent studies of non-centrosymmetric manganese(II) N-(2-pyridylmethyl)-(L)-alanine) dicyanamide

2019 ◽  
Vol 10 (3) ◽  
pp. 267-272
Author(s):  
Bridget Ndoye Ndosiri ◽  
Katia Nchimi Nono ◽  
Paboudam Gbambie Awawou ◽  
Emmanuel Ngwang Nfor ◽  
Aminou Mohamadou ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Octahedral Coordination ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
X Ray

The dinuclear compound, [Mn2(Pyala)2(Dca)2(H2O)]n·2H2O (1) (Pyala = N-(2-pyridylmethyl)-L-alanine and Dca = dicyanamide anion) has been synthesized and characterized by elemental analysis, IR and single crystal X-ray diffraction techniques. The crystal data for C22H26Mn2N10O6: orthorhombic, space group P212121 (no. 19), a = 10.3728(8) Å, b = 15.9780(12) Å, c = 16.3585(13) Å, V = 2711.2(4) Å3, Z = 4, T = 198(2) K, μ(MoKα) = 0.989 mm-1, Dcalc = 1.559 g/cm3, 129607 reflections measured (3.564° ≤ 2Θ ≤ 60.046°), 7923 unique (Rint = 0.0324, Rsigma = 0.0155) which were used in all calculations. The final R1 was 0.0169 (I > 2σ(I)) and wR2 was 0.0458 (all data). The obtained non-centrosymmetric dinuclear Mn(II) complex contains two unique Mn(II) cations with similar octahedral coordination environment. Photoluminescent measurements on the complex in the solid state show that it displays strong photoluminescence at 442 nm.

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

2018 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Novendra Novendra ◽  
Zamirbek Akimbekov ◽  
Dayaker Gandrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Mechanochemical Synthesis ◽  
Thermodynamic Stability ◽  
Experimental Evaluation ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Calorimetric Measurements ◽  
And Calorimetry

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

Sterically Crowded Heterocycles. VI. Relative Configuration of Diastereoisomeric (Z)-1,3-Diphenyl-3-(5-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-ols

1996 ◽  
Vol 61 (9) ◽  
pp. 1380-1385 ◽  
Author(s):  
Jan Čejka ◽  
Richard Kubík ◽  
Bohumil Kratochvíl ◽  
Josef Kuthan
Keyword(s):  
Preparative Separation ◽  
Orthorhombic Space Group ◽  
Relative Configuration ◽  
Space Group ◽  
X Ray

Relative configuration of the titled racemic compounds 1a and 1b has been elucidated on the basis of a complete X-ray structure determined for the higher melting diastereoisomer. The compound 1a crystallizes in the orthorhombic space group P21212, a = 15.610(3) Å, b = 18.634(4) Å, c = 7.5672(7) Å, V = 2201.1(6) Å3, Z = 4. Preparative separation of both diastereoisomers is reported.

Structure Investigations of Agonists of the Natural Neurotransmitter Acetylcholine, IV [1]. X-Ray Structure Analyses of Trimethylpentylammonium-chloride and (4-Acetoxybutyl) trimethylammonium-iodide

1986 ◽  
Vol 41 (5-6) ◽  
pp. 618-626
Author(s):  
Alfred Gieren ◽  
Michail Kokkinidis
Keyword(s):  
Structure Refinement ◽  
Pharmacological Action ◽  
Ammonium Nitrogen ◽  
Carbonyl Oxygen ◽  
Type B ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Structure Investigations ◽  
Automatic Diffractometer

The crystal structures of the title compounds which display cholinergic activity at the ganglionic receptor have been determined by X-ray structure analysis. [(CH3)3N+C5H11]Cl- (1) crystallizes in the orthorhombic space group Pbnm with half a formula unit per asymmetric unit, a = 11.381(14). b = 12.871(17), c = 7.316(4) Å. The intensities of 1106 independent reflections were collected with an automatic diffractometer. The structure refinement converged at R = 0.133 for the 355 observed reflections. The cation of 1 is disordered. [(CH3)3N + (CH2)4-O-C(O)-CH3]I- (2) crystallizes in the orthorhombic space group P212121 with four formula units per unit cell, a = 16.783(8), b = 10.276(6), c = 7.427(10) Å. The intensities of 1469 independent reflections were collected. The structure refinement converged at R = 0.071 for 1383 observed reflections. In both compounds the trimethylammonio methyl groups are coordinated nearly tetrahedrally by four anions in the first coordination sphere. Anions which occupy a special face type (B) of the tetrahedron of the (CH3)3N+ -CH2-group may be treated as a “model binding site” of the receptor. In the crystal structure of 2 the anions occupying B-type faces form together with the ammonium nitrogen and the carbonyl oxygen so called “Activity triangles”. The almost equal geometries of these activity triangles are correlated with the mode of pharmacological action.

Strukturuntersuchungen an Diaryldichalkogeniden: Die Molekülstrukturen von [2,4,6-(CF3)3C6H2S]2,[2,4,6-Me3C6H2Te]2 und [2-Me2N-4,6-(CF3)2C6H2Te]2 / Structural Investigations of Diaryl Dichalcogenides: The Molecular Structures of [2,4,6-(CF3)3C6H2S]2, [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2

1992 ◽  
Vol 47 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Anja Edelmann ◽  
Sally Brooker ◽  
Norbert Bertel ◽  
Mathias Noltemeyer ◽  
Herbert W. Roesky ◽  
...  
Keyword(s):  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Structural Investigations ◽  
Space Group ◽  
X Ray

Abstract The Molecular Structures of [2,4,6-(CF3)3C6H2S]2 (1) [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2 (3) have been determined by X-ray diffraction. Crystal data: 1: orthorhombic, space group P212121, Z = 4, a = 822.3(2), b = 1029.2(2), c = 2526.6(5) pm (2343 observed independent reflexions, R = 0.042); 2: orthorhombic, space group Iba 2, Z = 8, a = 1546.5(2), b = 1578.4(2), c = 1483.9(1) pm (2051 observed independent reflexions, R = 0.030); 3: monoclinic, space group P 21/c, Z = 4, a = 1118.7(1), b = 1536.5(2), c = 1492.6(2) pm, β = 98.97(1)° (3033 observed independent reflexions, R = 0.025).

Synthesis and Crystal Structures of Three Carboxylate- Bridged Tetranuclear Copper(II) - Lanthanide(III) Complexes of Ph3P+CH2CH2CO2−

1999 ◽  
Vol 52 (10) ◽  
pp. 983 ◽  
Author(s):  
Yang-Yi Yang ◽  
Seik Weng Ng ◽  
Xiao-Ming Chen
Keyword(s):  
Oxygen Atom ◽  
Crystal Structures ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
Space Group ◽  
Bond Angles ◽  
Bond Lengths ◽  
Metal Atoms ◽  
Apical Site

Three tetranuclear copper(II)–lanthanide(III) complexes of triphenylphosphoniopropionate (Ph3P+CH2CH2CO2−,tppp), namely [Cu2Ln2(tppp)8(H2O)8](ClO4)10·2H 2 O [Ln = EuIII, NdIII or CeIII], were synthesized and characterized by crystallography. The EuIII complex crystallizes in the triclinic space group P1 – with a 16.249(7), b 17.185(11), c 17.807(11) Å, α 69.750(10), β 89.230(10), γ 84.070(10)˚, V 4639(5) Å3, Z 1. In the crystal structures, four tppp ligands bridge a pair of CuII and tetraaquo-EuIII atoms (Cu···Eu 3.527(2) Å) through their µ2-carboxylato ends to form a dinuclear subunit; two of these subunits are additionally linked by one of the CuII -bonded carboxylato oxygen ends, across a centre of inversion, to furnish a dimeric tetranuclear [Cu(tppp)4 Eu(H2O)4]2 species (Cu···Cu 3.323(2) Å). This CuII -bonded oxygen atom occupies the apical site of the square-pyramidal coordination environment of the CuII atom. The EuIII atom is eight-coordinated in a square-antiprismatic geometry. The NdIII and CeIII complexes are isomorphous to the EuIII complex, and only minor differences in bond lengths and bond angles involving the metal atoms are noted.

Two lithium tricyanomethanide compounds: syntheses and single-crystal structure determination of LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO

2015 ◽  
Vol 70 (3) ◽  
pp. 191-196 ◽  
Author(s):  
Olaf Reckeweg ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Structure Determination ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
New Compounds

AbstractThe new compounds LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO were synthesized and their crystal structures were determined. Li[C(CN)3]·½ (H3C)2CO crystallizes in the orthorhombic space group Ima2 (no. 46) with the cell parameters a=794.97(14), b=1165.1(2) and c=1485.4(3) pm, while LiK[C(CN)3]2 adopts the monoclinic space group P21/c (no. 14) with the cell parameters a=1265.7(2), b=1068.0(2) and c=778.36(12) pm and the angle β=95.775(7)°. Single crystals of K[C(CN)3] were also acquired, and the crystal structure was refined more precisely than before corroborating earlier results.

Komplexe des 1-Thia-4,7-diazacyclononans (L) mit Blei(II), Indium(III), Thallium(I) und (III) Kristallstruktur von [LPb][PbBr4] / Complexes of 1-Thia-4,7-diazacyclononane (L) with Lead(II), Indium(III), Thallium(I) and (III) Crystal Structure of [LPb][PbBr4]

1988 ◽  
Vol 43 (5) ◽  
pp. 567-570 ◽  
Author(s):  
Peter Hoffmann ◽  
Franz-Josef Hermes ◽  
Rainer Mattes
Keyword(s):  
Crystal Structure ◽  
Lone Pair ◽  
Tridentate Ligand ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group

Abstract The reaction of 1-thia-4,7-diazacyclononane (C6H14N2S = L) with salts containing Tl(I) and (III), In(III) and Pb(II) ions yields 1:1 complexes, which can be crystallized as halide or Perchlorate salts. The structure of [LPb][PbBr4] (5) has been determined: Crystal data: orthorhombic, space group P212121, a = 853.2(6), b = 1000.1(4), c = 1860(1) pm, Z = 4. Pb2+ in the [LPb]2+ cation is seven-coordinated by the tridentate ligand and a square of four Br- ions. The Pb-S distance, 286.0(5) pm, is rather short, the lone pair stereochemically activ. The PbBr4- ions are polymeric with octahedrally coordinated lead(II) atoms.

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