π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis

Pal, R.; Jelsch, C.; Momma, K.; Grabowsky, S.

doi:10.1107/S2052520622001457

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

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Figure 10
(a, b, c) Three-dimensional static deformation density obtained from XWR (XCW at λ_max = 0.7), ELMAM2 database transfer model, experimental multipole model, respectively. (d, e, f) Three-dimensional dynamic deformation density representing $[ {\rho }^{\rm MP}({\bf x})]$ , $[{\rho }^{\rm ELMAM2}({\bf x})]$ , $[\rho _{\rm MP}^{{\rm MEM} - n2}(x)]$ , respectively. The isocontour level is +0.3/−0.15 e Å⁻³. The blue and red regions indicate positive and negative deformation electron density, respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 231-246

https://doi.org/10.1107/S2052520622001457

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