scholarly journals Synthese und Kristallstruktur von Ba(HSO4)2(H2SO4)3 und Sr(HSO4)2(H2SO4) / Synthesis and Structure of Ba (HSO4)2(H2SO4)3 and Sr(HSO4)2(H2SO4)

1996 ◽  
Vol 51 (7) ◽  
pp. 952-958 ◽  
Author(s):  
C. Werner ◽  
E. Kemnitza ◽  
H. Worzalab ◽  
S. Trojanov
Keyword(s):  
Hydrogen Bonds ◽  
Binary Systems ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Trigonal Prismatic ◽  
Oxygen Atoms

From the binary systems M2SO4/H2SO4 (M = Ba. Sr), two new hydrogen sulfates, (Ba(HSO4)2(H2SO4)3 and Sr(HSO4)2(H2SO4), have been synthesized and structurally characterized.Ba(HSO4)2(H2SO4)3 crystallizes in the orthorhombic space group P21212, with unit cell parameters a = 4.680(1), b = 11.267(2), c = 29.188(6)A, Z = 4. BaO9 trigonal prismatic polyhedra with Ba-O distances of 2.68 - 3.02 Å from nine different SO4 tetrahedra are connected via common bases and build “isolated” columns consisting of O-S-O bridged double chains along the x-axis. HSO4 and H2SO4 tetrahedra are linked via hydrogen bonds to form columns. Sr(HSO4)2(HTSO4) crystallizes in the triclinic space group P1̄ with unit cell parameters a = 5.971(1), b = 8.468(2), c = 10.226(2)Å, α = 81.71(3), β = 83.30(3), γ = 70.69(3)°, Z = 2. Sr is coordinated by nine oxygen atoms from seven different SO4 tetrahedra with Sr-O distances of 2.47 - 2.84 Å. The SrO9 polyhedra build layers consisting of O-S-O bridged chains. Three crystallographically different SO4 tetrahedra are linked via hydrogen bonds to form a kind of flattened cylinder along the x-axis.

Synthese und Struktur saurer Ubergangsmetallsulfate - Ti(H5O2)(SO4)2(H2O)2 und Zr(H3O)2(SO4)3 / Synthesis and Structure of Acid Transition Metal Sulfates - Ti(H5O2)(SO4)2(H2O)2 und Zr(H3O)2(SO4)3

1996 ◽  
Vol 51 (1) ◽  
pp. 19-24 ◽  
Author(s):  
S. Trojanov ◽  
A. Stiewe ◽  
E. Kemnitz
Keyword(s):  
Transition Metal ◽  
Hydrogen Bonds ◽  
Ternary System ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Titanium Compound

Abstract From the ternary system Mn(SO4)n/2 / SO3 / H2O (Mn+ = Zr4+, Ti3+) two new acid metal sulfates, Ti(H5O2)(SO4)2(H2O)2 and Zr(H3O) 2(SO4)3, have been synthesized and structurally characterized. Ti(H5O2)(SO4)2(H2O)2 crystallizes in the orthorhombic space group Pnma with cell parameters a = 9.858(5), b = 18.32(2), c = 5.437(7)Å (Z = 4); Zr(H3O)2(SO4)3 crystallizes in the triclinic space group P1 with cell parameters a = 5.092(2), b = 8.533(3), c = 12.388(6)A, α = 92.95(3)°, β = 90.89(3)°, γ = 94.35(3)° (Z= 2). In the titanium compound there are slightly distorted TiO6 octahedra with Ti-O distances between 1.99 and 2.09 Å which are sharing corners with SO4 tetrahedra. Through hydrogen bonds layers are formed perpendicular to the b-axis. These layers are connected by H3O+ ions only. The structure of Zr(H3O)2(SO4)3 consists of three different SO4 tetrahedra and distorted ZrO7 polyhedra which are connected via common corners and edges to form columns parallel to the a-axis. The Zr-O distances vary from 2.13 to 2.18Å for equatorial positions, significantly longer than the axial Zr-O distances with 2.05Å.

Crystal structure and topological affinities of magbasite, KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite

2014 ◽  
Vol 78 (1) ◽  
pp. 29-45 ◽  
Author(s):  
M. D. Welch ◽  
R. H. Mitchell ◽  
A. R. Kampf ◽  
A. R. Chakhmouradian ◽  
D. Smith ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Carbonatite Complex ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Structural Relations ◽  
Final Agreement

AbstractThe crystal structure of magbasite from the Eldor carbonatite complex, Quebec, Canada, has been determined and indicates that the currently accepted formula should be revised to KBaFe3+Mg7Si8O22(OH)2F6. Magbasite is orthorhombic, space group Cmme (Cmma), with unit-cell parameters a 18.9506(3) Å, b 22.5045(3) Å, c 5.2780(1) Å, V 2250.93(6) Å3 (Z = 4). The structure has been solved and refined to final agreement indices R1 = 0.026, wR2 = 0.052, GooF = 1.116 for a total of 2379 unique reflections, and is a new kind of trellis motif related to amphibole and carpholite topologies. An amphibole-like I-beam ‖(100) of edge-sharing octahedrally-coordinated M(1,2,3) sites, which are filled by Mg, is sandwiched between double-chains of SiO4 tetrahedra ‖c. This I-beam is connected to side-ribbons ‖(010) of edge-sharing (Mg,Fe2+)O4(OH,F)2 and Fe3+O4(OH)2 octahedra to form a tunnelled box or trellis structure very like that of carpholite, for which the I-beams are pyroxene-like. K occupies a tunnel site analogous to the A site of amphibole. Ba occupies a cavity site at the corners where the I-beam and side-ribbon meet, and corresponds to the A site of carpholite. The structural relations between magbasite and carpholite are discussed.

The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds

2021 ◽  
Vol 77 (1) ◽  
pp. 158-167
Author(s):  
Analio Dugarte-Dugarte ◽  
Nahum Ramírez Pineda ◽  
Luis Nieves ◽  
José Antonio Henao ◽  
Graciela Díaz de Delgado ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Initial Report ◽  
Space Group ◽  
Cell Parameters ◽  
Semiconducting Compounds ◽  
Bond Valence Model

Almost 50 years after the initial report, the crystal structure of Cu2GeSe3, a I2-IV-VI3 semiconductor, has been revised using modern single-crystal X-ray diffraction data. The structure of this material can be properly described in the monoclinic space group Cc (No. 9) with unit-cell parameters a = 6.7703 (4) Å, b = 11.8624 (5) Å, c = 6.7705 (4) Å, β = 108.512 (6)°, V = 515.62 (5) Å3, Z = 4, rather than in the orthorhombic space group Imm2 (No. 44) with unit-cell parameters a = 11.860 (3), b = 3.960 (1), c = 5.485 (2) Å, V = 257.61 Å3, Z = 2, as originally proposed [Parthé & Garín (1971). Monatsh. Chem. 102, 1197–1208]. Contrary to what was observed in the orthorhombic structure, the distortions of the tetrahedra in the monoclinic structure are consistent with the distortions expected from considerations derived from the bond valence model. A brief revision of the structures reported for the I2-IV-VI3 family of semiconducting compounds (I: Cu, Ag; IV: Si, Ge, Sn; and VI: S, Se, Te) is also presented.

Reactions between Co(II), 1,2-bis(diphenylphosphino)ethane, and NaBH3CN in the presence and absence of CO. The crystal structure of bis(cyanotrihydroborato)tetrakis(N,N-dimethylformamide)cobalt(II)

1988 ◽  
Vol 66 (7) ◽  
pp. 1770-1775 ◽  
Author(s):  
David J. Elliot ◽  
Sanna Haukilahti ◽  
David G. Holah ◽  
Alan N. Hughes ◽  
Stanislaw Maciaszek ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
R Factor

Reactions between Co(II), Diphos, and NaBH3CN lead to Co(BH3CN)2(Diphos)2, 1, or [Co(BH3CN)(Diphos)2]X, 2 (X = ClO4 or BPh4), and, in certain solvents, 2 reacts to produce [Co(CN)(Diphos)2](ClO4). Compound 1 can be reversibly converted to Co(BH3CN)2(DMF)4, 4, via Co(BH3CN)2(Diphos)(DMF). In addition, 1 reacts with CO to form the Co(I) and Co(III) compounds [Co(Diphos)2](CO)]X and [Co(Diphos)2(CN)2]X (X = BH3CN or BPh4). Single crystal X-ray diffraction studies of 4 show that the compound crystallizes in the triclinic space group [Formula: see text], with unit cell parameters a = 7.572(6), b = 9.695(6), c = 9.395(6) Å, α = 81.06(4), β = 68.46(5), γ = 68.19(5)°, V = 595.5 Å3, Z = 1, and dcalcd = 1.202 g cm−3. The structure converged to a conventional R factor of 0.040 for 2841 observations and showed an octahedral arrangement of four O atoms from DMF molecules and two trans N-bound BH3CN groups around the Co(II) center.

Über die Reaktion von KPPh2 mit Fe(CO)5 und Fe(CO)4CS; Molekülstruktur von [(CO)4FePPh2]- / On the Reaction of KPPh*, with Fe(CO)5 and Fe(CO)4CS; Molecular Structure of [(CO)4FePPh2]-

1996 ◽  
Vol 51 (5) ◽  
pp. 715-721 ◽  
Author(s):  
Wolfgang Petz ◽  
Frank Weller
Keyword(s):  
Molecular Structure ◽  
Elevated Temperature ◽  
Nmr Spectroscopy ◽  
Low Temperature ◽  
Unit Cell ◽  
Radical Mechanism ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cell Parameters

Fe(CO)5 reacts with [PPh2]- in THF at -78 °C to give the adduct [(CO)4FeCOPPh2]- (3) which decomposes at elevated temperature to give [(CO)4FePPh2]- (1), [Fe2(CO)8]2- (2) and (Ph2P)2 probably via a radical mechanism. Attempts to transfer 3 with the electrophiles MeSO3CF3 or Me3SnCl into the corresponding carbenes have failed and Fe(CO)5 along with Ph2PMe and Me3SnPPh2, respectively, are formed. 1 adds one equivalent of CS2 to generate [(CO)4FePPh2CS2]- (4). The [K-18-Krone-6] salt of 1 crystallizes in the triclinic space group P 1̄ with the unit cell parameters a = 929.5(2), b = 1112 .1(2), c = 2017.9(4) pm, α = 100.29(3)°; β = 94.07(3) °; γ = 114.58(3) °. The existence of 3 is established by low temperature 31P NMR spectroscopy.

scholarly journals Preparation, Structure and Investigations of BEDT-TTF Trihalides

1985 ◽  
Vol 40 (12) ◽  
pp. 1664-1671 ◽  
Author(s):  
H. Endres ◽  
M. Hiller ◽  
H. J. Keller
Keyword(s):  
Physical Properties ◽  
Unit Cell ◽  
Oxidation Reactions ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cell Parameters

Abstract Crystals of the β-phases of (BEDT-TTF)2Br-I-Br (1) and (BEDT-TTF)2I-I - Br (2) have been isolated by electrocrystallization. The solids can be obtained using different tetrabutylammonium trihalides containing iodine and bromine as supporting electrolytes. Cyclovoltam metric results show clearly that the trihalide anions are involved in the oxidation reactions near the anode which finally lead to the crystals. 1 C20H16Br2IS16, Mr = 1056.01, and 2 C20H16BrI2S16, Mt = 1103.01 are isom orphous, crystallizing in the triclinic space group P1̄, with Z = 1. Unit cell parameters for 1: a = 6.5979(6) A , b = 8.998(1) Å, c = 15.138(3) Å , a = 94.03(1)°, β = 95.13(1), γ = 110.28(1), V = 834.7 Å and for 2: α = 6.606(2) Å , b = 9.047(6) A , c = 15.229(6) Å, α = 94.28(2)°, β = 95.34(2), v = 109.92(2), V = 846.5 Å3. The different sizes of the Br2I- and Brl2- counterions lead to different intra- and interstack S -S contacts in the solids thus influencing the physical properties. An additional Br2I- phase with a modulation of the above-described structure could be found. Some relevant physical properties of 1 and 2 are reported

scholarly journals The novel thermostable cellulose-degrading enzyme DtCel5H from Dictyoglomus thermophilum: crystallization and X-ray crystallographic analysis

2018 ◽  
Vol 74 (1) ◽  
pp. 1-5
Author(s):  
Flavia Squeglia ◽  
Rita Berisio ◽  
Alessia Ruggiero
Keyword(s):  
Ammonium Sulfate ◽  
Glycosyl Hydrolase ◽  
Unit Cell ◽  
Structure Stability ◽  
Waste Biomass ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Dictyoglomus Thermophilum

Cellulose-based products constitute the great majority of municipal waste, and applications of cellulases in the conversion of waste biomass to biofuels will be a key technology in future biorefineries. Currently, multi-enzymatic pre-treatment of biomass is a crucial step in making carbohydrates more accessible for subsequent fermentation. Using bioinformatics analysis, endo-β-(1,4)-glucanase from Dictyoglomus thermophilum (DtCel5H) was identified as a new member of glycosyl hydrolase family 5. The gene encoding DtCel5H was cloned and the recombinant protein was overexpressed for crystallization and biophysical studies. Here, it is shown that this enzyme is active on cellulose substrates and is highly thermostable. Crystals suitable for crystallographic investigations were also obtained in different crystallization conditions. In particular, ordered crystals of DtCel5H were obtained using either ammonium sulfate or polyethylene glycol (PEG) as a precipitant agent. The crystals obtained in the presence of ammonium sulfate belonged to space group P32, with unit-cell parameters a = 73.1, b = 73.1, 73.1, c = 127.8 Å, and diffracted to 1.5 Å resolution, whereas the second crystal form belonged to the orthorhombic space group P212121, with unit-cell parameters a = 49.3, b = 67.9, c = 103.7 Å, and diffracted to 1.6 Å resolution. The crystal structure was solved in both space groups using molecular-replacement methods. Structure–activity and structure–stability studies of DtCel5H will provide insights for the design of high-performance enzymes.

Crystallization of ClfA and ClfB fragments: the fibrinogen-binding surface proteins of Staphylococcus aureus

1999 ◽  
Vol 55 (2) ◽  
pp. 554-556 ◽  
Author(s):  
Champion C. S. Deivanayagam ◽  
Samuel Perkins ◽  
Sita Danthuluri ◽  
Rick T. Owens ◽  
Todd Bice ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Unit Cell ◽  
Surface Proteins ◽  
Asymmetric Unit ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Data Set ◽  
Space Group ◽  
Cell Parameters ◽  
Fibrinogen Binding

Recombinant constructs encoding the fibrinogen-binding domains of ClfA and ClfB from Staphylococcus aureus have been crystallized. ClfA was crystallized in the orthorhombic space group P212121 with unit-cell parameters a = 39.58, b = 81.39 and c = 112.65 Å. A complete data set was recorded to 2.1 Å resolution and had a Vm of 2.3 Å3 Da−1 with 46.5% solvent, suggesting one molecule per asymmetric unit. Co-crystals of ClfA with the 17 amino-acid C-terminal peptide of fibrinogen γ-chain diffracted to 2.1 Å resolution and had unit-cell parameters a = 39.11, b = 81.39 and c = 109.51 Å in the space group P212121. ClfB was crystallized in the tetragonal space group P41212 or P43212 with unit-cell parameters a = 96.31, b = 96.31 and c = 84.13 Å and diffracted to 2.45 Å resolution. The estimated Vm of 2.6 Å3 Da−1 with 53% solvent indicated one molecule in the asymmetric unit.

scholarly journals Caesium propanoate monohydrate

2020 ◽  
Vol 76 (8) ◽  
pp. 1307-1310 ◽  
Author(s):  
Erika Samolová ◽  
Jan Fábry
Keyword(s):  
Hydrogen Bonds ◽  
General Position ◽  
Repeat Unit ◽  
Unit Cell ◽  
The Other ◽  
Water Molecules ◽  
Special Position ◽  
Space Group ◽  
Trigonal Prismatic ◽  
Oxygen Atoms

Caesium propanoate monohydrate, Cs+·C3H5O2 −·H2O, is composed of two symmetry-independent Cs+ cations, which are situated on the special position 4e of space group P\overline421 m, one symmetry-independent propanoate molecule in a general position and a pair of water molecules also situated on special position 4e. Two pairs of these symmetry-independent cations, four propanoate molecules and two pairs of symmetry-independent water molecules form a repeat unit. These units form columns that are directed along the c axis and possess symmetry mm2. There are four such columns passing through each unit cell. Each column is interconnected to its neighbours by four bifurcated three-centred Ow—H...Op (w = water, p = propanoate) hydrogen bonds of moderate strength. There are also four intramolecular Ow—H...Op hydrogen bonds of moderate strength within each column. One Cs+ cation is coordinated by six oxygen atoms (two water and four carboxylate) in a trigonal–prismatic geometry, while the other Cs+ cation is coordinated by four water and four carboxylate O atoms in a tetragonal–prismatic arrangement.

Synthesis and Spectroscopic Characterization of Mixed Diamidophosphoric Acid Esters: X-Ray Crystal Structure of [(CH3)2N]-[p-H3C-C6H4-O]P(O)X (X = NHC(CH3)3 and p-H3C-C6H4-NH)

2009 ◽  
Vol 64 (5) ◽  
pp. 565-569 ◽  
Author(s):  
Saied Ghadimi ◽  
Mehrdad Pourayoubi ◽  
Ali Asghar Ebrahimi Valmoozi
Keyword(s):  
Spectroscopic Characterization ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
R Value ◽  
Acid Esters

Mixed diamidophosphoric acid esters [(CH3)2N][p-H3C-C6H4-O]P(O)X, where X = NH(CH3) (1), NHCH(CH3)2 (2), NHC(CH3)3 (3) and p-H3C-C6H4-NH (4) were synthesized and characterized by 31P, 31P{1H}, 13C, 1H NMR, and IR spectroscopy and mass spectrometry, and single crystal X-ray diffraction analysis for the compounds 3 and 4. Compound 3 crystallizes in the monoclinic, space group P21/c with unit cell parameters a = 9.006(3), b = 16.286(5), c = 10.319(3) A° , β = 99.633(6)◦, V = 1492.2(8) °A3, Z = 4. The final R value is 0.0622 for 2074 reflections [I ≥ 2σ (I)]. Compound 4 crystallizes in the orthorhombic, space group Pna21 with unit cell parameters a = 7.0459(14), b = 20.934(4), c = 10.436(2) ° A, V = 1539.3(5) °A3, Z = 4. The final R value is 0.0530 for 3025 reflections [I ≥ 2σ (I)].

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