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Completion and refinement of crystal structures with SIR 92
Abstract
An automatic procedure for recovering a complete crystal structure after a direct phasing process is described. The procedure consists mainly of a Fourier recycling method that can be implemented in any direct-methods package. The residual R value attained at the end of the process provides an estimate of the degree of success of the structure determination. The procedure can also be applied using a small molecular fragment as prior information. The procedure has been implemented into SIR92, the successor to SIR88.
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Cited by
O'Keefe, B. J., Breyfogle, L. E., Hillmyer, M. A., & Tolman, W. B. (2002) · Journal of the American Chemical Society · doi:10.1021/ja012689t · Cited by 297
Arbaoui, A., Redshaw, C., Homden, D. M., Wright, J. A., & Elsegood, M. R. J. (2009) · Dalton Transactions · doi:10.1039/b902402f · Cited by 52
Solvent extraction of metal sulfates by zwitterionic forms of ditopic ligands
Coxall, R. A., Lindoy, L. F., Miller, H. A., Parkin, A., Parsons, S., Tasker, P. A., & White, D. J. (2003) · Dalton Transactions · doi:10.1039/b207015b · Cited by 47
Pinto, O., Sardinha, J., Vaz, P. D., Piedade, F., Calhorda, M. J., Abramovitch, R., Nazareth, N., Pinto, M., Nascimento, M. S. J., & Rauter, A. P. (2011) · Journal of Medicinal Chemistry · doi:10.1021/jm101182s · Cited by 27
Metadata
- Authors
- Altomare, A., Cascarano, G., Giacovazzo, C., & Guagliardi, A.
- Venue
- Journal of Applied Crystallography
- Published
- 1993-06-01
- Volume
- 26
- Issue
- 3
- Pages
- 343-350
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W2080182825
- Cited by
- 5,144
- References
- 0
- FWCI
- 22.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Completion and refinement of crystal structures with SIR 92. https://app.cochat.ai/papers/10.1107/s0021889892010331
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- Altomare, A., Cascarano, G., Giacovazzo, C., & Guagliardi, A. (1993). Completion and refinement of crystal structures with SIR 92. Journal of Applied Crystallography. https://doi.org/10.1107/s0021889892010331
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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