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BYPASS: an effective method for the refinement of crystal structures containing disordered solvent regions
Abstract
A method is described for the least-squares refinement of the atomic parameters of the ordered part of a crystal structure in the presence of disordered solvent areas. Potential solvent regions are identified automatically. The contribution of the observed contents to the total structure factor is calculated via a discrete Fourier transformation, and incorporated in a further least-squares refinement of the ordered part of the structure. The procedure is iterated a few times to convergence. It is found that this mixed discrete-atom and continuous solvent-area model refinement approach greatly improves the quality of discrete atomic parameters, i.e. the geometry and the e.s.d.'s. An electron count over the solvent region in the final difference electron-density map provides a convenient estimate for the number of solvent molecules present in the unit cell. The application of the method to four structures is described.
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Cited by
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Li, Y., Yang, Z., Wang, Y., Bai, Z., Zheng, T., Dai, X., Liu, S., Gui, D., Liu, W., Chen, M., et al. (2017) · Nature Communications · doi:10.1038/s41467-017-01208-w · Cited by 409
A Mesoporous Metal–Organic Framework
Klein, N., Senkovska, I., Gedrich, K., Stoeck, U., Henschel, A., Mueller, U., & Kaskel, S. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200904599 · Cited by 346
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Metadata
- Authors
- van der Sluis, P., & Spek, A. L.
- Venue
- Acta Crystallographica Section A Foundations of Crystallography
- Published
- 1990-03-01
- Volume
- 46
- Issue
- 3
- Pages
- 194-201
- ISSN
- 0108-7673 (ISSN-L)
- OpenAlex
- W2009046603
- Cited by
- 3,804
- References
- 0
- FWCI
- 4.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- van der Sluis, P., & Spek, A. L. (1990). BYPASS: an effective method for the refinement of crystal structures containing disordered solvent regions. Acta Crystallographica Section A Foundations of Crystallography. https://doi.org/10.1107/s0108767389011189
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