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Master's Dissertation
DOI
https://doi.org/10.11606/D.54.1986.tde-18082014-114658
Document
Author
Full name
Jussara Marques de Miranda
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 1986
Supervisor
Title in Portuguese
Determinação de estruturas cristalinas por difração de raios-x: aplicação a um complexo de lantanídeo e a um composto orgânico natural
Keywords in Portuguese
Composto orgânico
Dfração de raios-X
Estruturas moleculares
Abstract in Portuguese
O primeiro capítulo desta dissertação é dedicado a uma revisão teórica da interação dos raios-X com cristais e métodos utilizados para a determinação de estruturas cristalinas. Nos capítulos seguintes, descreve-se os equipamentos experimentais utilizados e resolução de duas estruturas cristalinas cujos principais resultados são apresentados a seguir: Estrutura do complexo HO(ReO4)34 TDTD 3 H2O. Sistema cristalino; monoclínico; grupo espacial P21/c; a=17.955(3) Å b=17.100(6) Å c=12.570(3) Å β=92.48(2) ° V=3855(3) Å3; z=4; Dc = 2.720 g/cm3; (MoKα)= 0.71073 Å µ=114.08 cm-1. O índice de discordância final foi de R = 6.4% para 3050 reflexões com I >3σ(I). O cátion HO+3 é coordenado por oito átomos de oxigênio, que configuram um dodecaedro (simetrias D2d). Os poliedros de coordenação são ligados por grupos TDTD, dando origem a cadeias infinitas na direção a. Estrutura de Ormosalin - C14H16O6. Sistema cristalino: monoclínico, grupo espacial: P21/c; a=10.765(4) Å b=14.692(5) Å c=8.374(4); β=98.02(3)° V=1305(2) Å3, z=4, Dc = 1.43 g/cm3, λ(MoKα)=0.71073 Å, ¿=0.07 mm-1; R=0.058 para 807 reflexões com estrutura conta com dois anéis de cinco membros em conformação torcida antissimétrica
Title in English
X-ray crystal structures of a lanthanide complex and a natural organic compound
Keywords in English
Molecular structures
Organic compound
X-ray diffraction
Abstract in English
In the first chapter of this work we review some theoretical aspects concerning the interaction of X-rays with crystals and the methods used to determine crystal structure. The following chapters describe the experimental equipments used and the determination of two crystalline structures. The main results obtained are now out11ned. The structure of the complex HO(ReO4)34 TDTD 3 H2O. Crystal system, monoclinic, space P21/c; a=17.955(3) Å b=17.100(6) Å c=12.570(3) Å β=92.48(2) ° V=3855(3) Å3; z=4; Dc = 2.720 g/cm3; (MoKα)= 0.71073 Å µ=114.08 cm-1. The final R factor was 6.4 % for 3050 ref1eetions with I𕟵σ(I). The cation HO+3 is coordinated by eight oxygen atoms which have a dodecahedron configuration (symme - try D2d). The coordination polyhedrons are linked together by a TDTD group that coordinates two neighbouring cations HO+3, giving rise to an infinite chain along the crystallographic a direction. The structure of Orrnosalin C14H16O6. Crystal system, monoclinic; space group P21/c; a=10.765(4) Å b=14.692(5) Å c=8.374(4); β=98.02(3)° V=1305(2) Å3, z=4, Dc = 1.43 g/cm3, λ(MoKα)=0.71073 Å, ¿=0.07 mm-1; R=0.058 for 807 reflections with I𕟵σ(I). The structure consists of two five membered rings forming a anti - symmetric twisted conformation
 
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Publishing Date
2014-08-18
 
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