Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of l-histidinium dihydrogen orthophosphate orthophosphoric acid. I

Mata, I.; Espinosa, E.; Molins, E.; Veintemillas, S.; Maniukiewicz, W.; Lecomte, C.; Cousson, A.; Paulus, W.

doi:10.1107/S0108767306025141

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
Residual electron-density maps for the (XL-Nb) refinement, using reflections with $[I\,\gt\,3\sigma(I)]$ , in the planes defined by atoms (a) P1, P2 and P1 (1−x, −1/2+y, 2−z) and (b) C4, C6 and N7. Contour intervals are 0.05 e Å⁻³. Continuous and dashed contours represent positive and negative density, respectively. The zero contour is not represented for clarity. The largest value observed in the residual maps is 0.25 e Å⁻³.

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ISSN: 2053-2733

Volume 62| Part 5| August 2006| Pages 365-378

doi:10.1107/S0108767306025141

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