scholarly journals Silver Cyanoguanidine Nitrate Hydrate: Ag(C2N4H4)NO3·½ H2O, a Cyanoguanidine Compound Coordinating by an Inner Nitrogen Atom

Inorganics ◽  
2020 ◽  
Vol 8 (12) ◽  
pp. 64
Author(s):  
Xianji Qiao ◽  
Alex J. Corkett ◽  
Dongbao Luo ◽  
Richard Dronskowski
Keyword(s):  
Solid State ◽  
Nitrogen Atom ◽  
Single Crystal ◽  
First Principle ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
First Principle Calculations ◽  
Nitrate Hydrate

Silver(I) cyanoguanidine nitrate hydrate, Ag(C2N4H4)NO3·½H2O, was synthesized as the first cyanoguanidine solid-state complex in which monovalent Ag is coordinated through inner nitrogen N atoms. Its structure was characterized by single-crystal X-ray diffraction, crystallizing in the acentric orthorhombic space group P21212 with a = 10.670(3) Å, b = 18.236(5) Å, and c = 3.5078(9) Å. The differing chemical bondings of Ag(C2N4H4)NO3·½H2O and Ag(C2N4H4)3NO3 were compared on the basis of first-principle calculations.

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.

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

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).

Notizen: Solid State Structure of N,N-Dibenzylhydroxylamine

1995 ◽  
Vol 50 (4) ◽  
pp. 699-701 ◽  
Author(s):  
Norbert W. Mitzel ◽  
Jürgen Riede ◽  
Klaus Angermaier ◽  
Hubert Schmidbaur
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
State Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
Solid State Structure ◽  
X Ray

The solid-state structure of N,N-dibenzylhydroxylamine (1) has been determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P 21/n with four formula units in the unit cell. N,N-dibenzylhydroxylamine dimerizes to give N2O2H2 sixmembered rings as a result of the formation of two hydrogen bonds O - H ··· N in the solid state.

Synthesis of an Oxaspirolactone Intermediate for the Synthesis of Spirolides

2000 ◽  
Vol 53 (10) ◽  
pp. 845 ◽  
Author(s):  
Margaret A. Brimble ◽  
Fares A. Fares ◽  
Peter Turner
Keyword(s):  
Carboxylic Acid ◽  
Single Crystal ◽  
Building Block ◽  
New Method ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

A new method has been established for the preparation of C 2-oxidized 5,5-spiroacetals, which are key intermediates for the synthesis of the bis-spiroacetal moiety of the spirolides. A bridged orthoester was used as a masked carboxylic acid in the preparation of these bicyclic oxaspirolactones. The synthesis of chiral lactone (12), a building block for the synthesis of the spirolides, is also reported. The two chiral centres in lactone (12) were assembled by addition of a chiral crotyl borane to an aldehyde. The structure of lactone (12) was determined by single-crystal X-ray diffraction; orthorhombic space group P212121 (No. 19), a 12.437(2), b 23.881(4), c 7.545(1) Å, V 2240.9(5) Å3, R(F) 0.0460, and Rw(F) 0.0458.

Orthoborate Halides with the Formula (M+II)5(BO3)3X: Syntheses, Crystal Structures and Raman Spectra of Eu5(BO3)3Cl and Ba5(BO3)3X (X = Cl, Br)

2011 ◽  
Vol 66 (4) ◽  
pp. 359-365 ◽  
Author(s):  
Olaf Reckeweg ◽  
Armin Schulz ◽  
Francis J. DiSalvo
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Raman Spectra ◽  
Direct Synthesis ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Incremental Volume

Single crystals of Eu5(BO3)3Cl were obtained by serendipity by reacting Eu2O3 and Mg with B2O3 at 1300 K in the presence of an NaCl melt for 13 h in silica-jacketed Nb ampoules. Ba5(BO3)3X (X = Cl, Br) crystals were formed by direct synthesis from appropriate amounts of Ba(OH)2, H3BO3 and the respective barium halide (hydrate) in alumina crucibles kept in the open atmosphere at 1300 K for 13 h. The crystal structures of the title compounds were determined with single-crystal X-ray diffraction. All compounds crystallize isotypically to Sr5(BO3)3Cl in the orthorhombic space group C2221 (no. 20, Z = 4) with the lattice parameters a = 1000.34(7), b = 1419.00(9), c = 739.48(5) pm for Eu5(BO3)3Cl, a = 1045.49(5), b = 1487.89(8), c = 787.01(4) pm for Ba5(BO3)3Cl, and a = 1048.76(7), b = 1481.13(9) and c = 801.22(5) pm for Ba5(BO3)3Br. The Raman spectra of all compounds were acquired and are presented and compared to literature data. The incremental volume of the orthoborate (BO3)3− anion has been determined and is compared to the Biltz volume

Crystal Structures of Cyclosporin Derivatives: O-Acetyl-(4R)-4-(E-2-butyl)-4,N-dimethyl-L-threonyl-cyclosporin A and O-Acetyl-(4R)-4-[E-2-(4-bromobutyl)]-4,N-dimethyl-L-threonyl-cyclosporin A

1999 ◽  
Vol 64 (1) ◽  
pp. 89-98 ◽  
Author(s):  
Bohumil Kratochvíl ◽  
Alexandr Jegorov ◽  
Svetlana Pakhomova ◽  
Michal Hušák ◽  
Petr Bulej ◽  
...  
Keyword(s):  
Solid State ◽  
Cyclosporin A ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

The structures of O-acetyl-(4R)-4-(E-2-butyl)-4,N-dimethyl-L-threonyl-cyclosporin A (1) and O-acetyl-(4R)-4-[E-2-(4-bromobutyl)]-4,N-dimethyl-L-threonyl-cyclosporin A (2) were determined by X-ray diffraction methods and compared with the structure of related cyclosporins. In contrast to expectation, neither the acetylation nor the subsequent bromination of 1 affects the conformation and packing of cyclosporins in the solid state. Both compounds are isomorphous and crystallize in the orthorhombic space group P212121 with a = 12.936(2) Å, b = 15.590(2) Å, c = 36.280(3) Å, and a = 12.916(3) Å, b = 15.675(4) Å, c = 36.715(7) Å, for 1 and 2, respectively.

Structural Systematics of Metal Acetylide Complexes. II. X-Ray Studies of Some Nickel σ-Acetylide Complexes

1998 ◽  
Vol 51 (3) ◽  
pp. 219 ◽  
Author(s):  
Ian R. Whittall ◽  
Mark G. Humphrey ◽  
David C. R. Hockless
Keyword(s):  
Single Crystal ◽  
Least Squares ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Full Matrix ◽  
Space Group ◽  
X Ray ◽  
Trans Influence

The structures of Ni(C≡CR)(PPh3)(η-C5H5) (R = Ph (1), C6H4-4-NO2 (2), 4-C6H4C6H4-4′-NO2 (3), (E)-4-C6H4CH=CHC6H4-4′-NO2 (4), 4-C6H4C≡CC6H4-4′-NO2 (5), 4-C6H4N=CHC6H4-4′-NO2 (6)) have been determined by single-crystal X-ray diffraction studies, refining by full-matrix least-squares analysis. For (1), crystals are triclinic, space group P-1, with a 10·094(2), b13·429(3), c 18·835(5) Å,α 103·24(2), β 91·50(2), γ 90·10(2)°, Z 4, 5844 unique reflections (595 parameters), converging at R 0·033 and Rw 0·024. For (2), crystals are orthorhombic, space group Pna21, with a 16·799(2), b 8·681(2), c 17·485(2) Å, Z 4, 1774 unique reflections (325 parameters), converging at R 0·031 and Rw 0·029. For (3), crystals are monoclinic, space group P 21/c, with a 11·140(3), b 18·282(4), c 15·296(2) Å, β 105·18(2)°, Z 4, 3132 unique reflections (397 parameters), converging at R 0·039 and Rw 0·024. For (4), crystals are monoclinic, space group P 21/n, with a 12·929(7), b 16·953(8), c 15·601(7) Å, β 112·55(3), Z 4, 3023 unique reflections (397 parameters), converging at R 0·039 and Rw 0·025. For (5), crystals are monoclinic, space group P 21/n, with a 12·710(5), b 16·882(3), c 15·693(4) Å, β 111·37(3)°, Z 4, 3216 unique reflections (397 parameters), converging at R 0·035 and Rw 0·030. For (6), crystals are monoclinic, space group P 21/n, with a 12·594(1), b 16·936(2), c 15·611(1) Å, β 112·476(5)°, Z 4, 3564 unique reflections (397 parameters), converging at R 0·038 and Rw 0·041. For structurally characterized 18-electron (cyclopentadienyl)nickel(II) acetylide complexes, statistically insignificant decreases in the average Ni-C(1) distance and trans influence and an increase in the average C(1)-C(2) parameter are observed on introduction of an acceptor substituent at the alkynyl ligand.

The mixed-valent 10-manganese(III/IV)-containing 36-tungsto-4-arsenate(V), [MnIII 6MnIV 4O4(OH)12(H2O)12(A-β-AsW9O34)4]22−

2018 ◽  
Vol 74 (11) ◽  
pp. 1390-1394 ◽  
Author(s):  
Rami Al-Oweini ◽  
Bassem S. Bassil ◽  
Marwa Itani ◽  
Dilara Börte Emiroğlu ◽  
Ulrich Kortz
Keyword(s):  
Ir Spectroscopy ◽  
Single Crystal ◽  
Sodium Salt ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Potassium Sodium ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Interaction of the mixed-valent 12-manganese coordination complex [MnIII 8MnIV 4O12(CH3COO)16(H2O)4] with the lacunary 9-tungstoarsenate(V) [A-α-AsW9O34]9− resulted in the 10-manganese(III/IV)-containing 36-tungsto-4-arsenate(V), [MnIII 6MnIV 4O4(OH)12(H2O)12(A-β-AsW9O34)4]22− (1). Polyanion 1 was isolated as a hydrated mixed potassium–sodium salt, K14Na8[MnIII 6MnIV 4O4(OH)12(H2O)12(A-β-AsW9O34)4]·104H2O, which crystallizes in the orthorhombic space group Pbcn and was characterized by FT–IR spectroscopy and single-crystal X-ray diffraction, as well as elemental and thermogravimetric analyses. The title polyanion contains a unique [MnIII 6MnIV 4O4(OH)12(H2O)12]14+ core stabilized within the 36-tungsto-4-arsenate(V) framework.

scholarly journals TheP43enantiomorph of Sr2As2O7

2013 ◽  
Vol 69 (12) ◽  
pp. i84-i84 ◽  
Author(s):  
Aicha Mbarek ◽  
Fadhila Edhokkar
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Coordination Numbers

The crystal structure of strontium diarsenate has been reinvestigated from single-crystal X-ray diffraction data. In contrast to the previous determinations of this structure [Weilet al.(2009).Solid State Sci.11, 2111–2117; Edhokkaret al.(2012).Mater. Sci. Eng.,28, 012017] and to all isotypicA2B2O7compounds that crystallize in the space groupP41, the current redetermination revealed theP43enantiomorph of Sr2As2O7with a purity of 96.3 (8)%. The crystal structure is made up from two eclipsed As2O7diarsenate groups (symmetry 1) with characteristically longer As—O bridging bonds [1.756 (4)–1.781 (4) Å] than the terminal As—O bonds [1.636 (4)–1.679 (4) Å] and four Sr2+sites with coordination numbers ranging from seven to nine. The building units are arranged in sheets parallel to (001).

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