checkCIF validation ALERTS: what they mean and how to respond

Spek, A.L.

doi:10.1107/S2056989019016244

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 1
Example of hydrogen atoms wrongly calculated in sp² rather than sp geometry positions. Wrongly calculated hydrogen-atom positions show up as negative (red) densities in the difference density map and correct places as positive (green) densities. Contours are drawn with 0.1 e Å⁻³ intervals.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 76| Part 1| January 2020| Pages 1-11

https://doi.org/10.1107/S2056989019016244

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