Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2

Gorelik, T.E.; Bekö, S.L.; Teteruk, J.; Heyse, W.; Schmidt, M.U.

doi:10.1107/S2052520623000720

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 15
(a) Local structural model for α-P.O.13: ordered four-layer model with stacking sequence |ABCD| after optimization of the atomic coordinates by DFT-d with unit-cell parameters fixed to the values obtained by ED. This structure corresponds to a fragment with |ABCD| sequence embedded in a crystal with stacking disorder. View along the layers. The blue unit cell corresponds to the unit setting C112₁/g, the black is that of the P1 2₁/c1 setting. (b) Structure with stacking sequence |ABCD| optimized by DFT-d with free unit-cell parameters. This structure corresponds to an ordered polymorph with pure |ABCD| stacking. For discussion, see §3.2.11.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 79| Part 2| April 2023| Pages 122-137

https://doi.org/10.1107/S2052520623000720

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