| Reference Type | Journal (article/letter/editorial) |
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| Title | The application of phase relationships to complex structures. III. The optimum use of phase relationships |
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| Journal | Acta Crystallographica Section A |
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| Authors | Germain, G. | Author |
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| Main, P. | Author |
| Woolfson, M. M. | Author |
| Year | 1971 (July 1) | Volume | 27 |
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| Issue | 4 |
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| Publisher | International Union of Crystallography (IUCr) |
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| DOI | doi:10.1107/s0567739471000822Search in ResearchGate |
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| Generate Citation Formats |
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| Mindat Ref. ID | 183034 | Long-form Identifier | mindat:1:5:183034:1 |
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| GUID | 0 |
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| Full Reference | Germain, G., Main, P., Woolfson, M. M. (1971) The application of phase relationships to complex structures. III. The optimum use of phase relationships. Acta Crystallographica Section A, 27 (4) 368-376 doi:10.1107/s0567739471000822 |
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| Plain Text | Germain, G., Main, P., Woolfson, M. M. (1971) The application of phase relationships to complex structures. III. The optimum use of phase relationships. Acta Crystallographica Section A, 27 (4) 368-376 doi:10.1107/s0567739471000822 |
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| In | (1971, July) Acta Crystallographica Section A Vol. 27 (4) International Union of Crystallography (IUCr) |
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| Abstract/Notes | An improvement is described in the automatic procedure for solving crystal structures incorporated in the computer program LSAM. The development of signs from an initial set containing symbols is carried only as far as is necessary to establish strong relationships between the symbols. The information so gained is used in a fresh beginning of the symbolic-addition process. Some failure of relationships between symbols is allowed to give a multisolution method. A phase-permutation computer program for non-centrosymmetric structures, MULTAN, incorporates a weighted tangent formula. This is of the form {\rm tan}\varphi_{\bf h} = {{\sum_{\bf h'}w_{\bf h'},w_{\bf h-h'}|E_{\bf h'}E_{\bf h-h'}| \sin (\varphi_{\bf h'} + \varphi_{\bf h-h'})}\over{\sum_{\bf h'}w_{\bf h'},w_{\bf h-h'}|E_{\bf h'}E_{\bf h-h'}| \cos (\varphi_{\bf h'} + \varphi_{\bf h-h'})}} = {{T_{\bf h}}\over{B_{\bf h}}} and w_{\bf h} = {\rm tanh}\{ \sigma_3\sigma_2^{-3/2}|E_{\bf h}|(T_{\bf h}^2 + B_{\bf h}^2)^{1/2}\}.All phases are accepted as soon as they are found with the associated weight. This gives a fourfold increase in speed in development of the complete phase set. An absolute figure of merit is described to indicate probably correct phase sets for multisolution methods. |
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