Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density

Dos Santos, L.H.R.; Genoni, A.; Macchi, P.

doi:10.1107/S2053273314019652

Acta Crystallographica Section A
Acta Crystallographica
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Figure 1
Experimental molecular structure of crystalline α-glycylglycine (a) and strongest hydrogen-bond network (b). Thermal ellipsoids are drawn at the 70% probability level. Symmetry codes: (i) −x + 1, y + $[{1\over 2}]$ , −z + $[{3\over 2}]$ ; (ii) x + 1, y, z + 1; (iii) −x + 1, −y, −z + 1; (iv) −x + 1, y + $[{1\over 2}]$ , −z + $[{3\over 2}]$ .

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ISSN: 2053-2733

Volume 70| Part 6| September 2014| Pages 532-551

doi:10.1107/S2053273314019652

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