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 12
Crystal structure model of the α phase of P.O.13. Ordered two-layer model, after optimization by DFT-d. View direction [010]. (a) Molecular packing, with symmetry elements shown (space group Pbc2₁). (b). First single layer (0 < y < 0.5, layer A), with symmetry elements. Unit cell and symmetry elements of the crystal structure are drawn in black. The layer group of an individual layer is P12/c1. The corresponding unit cell and symmetry elements of the single layer are drawn in red. Note that the origin of the red unit cell is located at y = $[1\over 4]$ , i.e. in the centre of the layer. In the ordered two-layer model (Pbc2₁), only the c-glide plane is a crystallographic (global) symmetry element, whereas 2 and $[\bar 1]$ are only local ones. In the ordered four-layer model (space group P2₁/c, see below), only the inversion centre is a global symmetry element. (c) Second single layer (0.5 < y < 1, layer B), being symmetrically equivalent to the first one.

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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