AMX MAX-CSD 10 Manual do Utilizador descarregar pdf (Página 7)

structure was then refined against the data in the range 4 - 65

2θ using a restrained Rietveld

method as implemented in TOPAS v3.1 [10], where only the scale factor, background, zero error,

axial model, peak shape and unit cell parameters were refined. The R

fell to 0.06027 during the

refinement. All atomic positions (including H-atoms) for the structure of were refined, subject to

a series of restraints on bond lengths, bond angles and planarity. A spherical harmonics

correction of intensities for preferred orientation was applied in the final refinement [11]. The

observed and calculated diffraction patterns for the refined crystal structures are shown in Figure

S3. The crystal structure of 3 is shown in Figure S4.

Figure S3. Final observed (points), calculated (line) and difference plot [(I

obs

– I

calc

)/σ(I

obs

)] from

the Rietveld refinement for 3 (2θ range 4.0 – 65.0 º).

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