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6Â¥2011-04-27 08:39:47
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7Â¥2011-04-27 08:57:28
zou-yanhua
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8Â¥2011-05-11 11:01:41
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²Î¼ûShelx˵Ã÷Êé OMIT s[-2] 2(lim)[180] If s is given as negative, all reflections with Fo2 < 0.5s(Fo2) are replaced by 0.5s(Fo2); thus if no OMIT instruction is given the default action is to replace all Fo2 values less than -(Fo2) by -(Fo2). If s is positive it is interpretated as a threshold for flagging reflections as 'unobserved'. Unobserved data are not used for least-squares refinement or Fourier calculations, but are retained for the calculation of R-indices based on all data, and may also appear (flagged with an asterisk) in the list of reflections for which Fo2 and Fc2 disagree significantly. Internally in the program s is halved and applied to Fo2, so for positive Fo2 the test is roughly equivalent to suppressing all reflections with Fo < s (Fo), as required for consistency with SHELX-76. Note that s may be set to 0 or (as in the default setting) to a negative threshold (to modify very negative Fo2). An OMIT instruction with a positive s value is NOT ALLOWED in combination with ACTA, because it may introduce a bias in the final refined parameters; individual aberrant reflections may still be suppressed using OMIT h k l, even when ACTA is used. 2(lim) defines a limiting 2 above which reflections are totally ignored; they are rejected immediately on reading in. This facility may be used to save computer time in the early stages of structure refinement, and is also sometimes useful for macromolecules. The SHEL command may also be used to ignore reflections above or below particular limiting resolution values. OMIT followed by atom names but no numbers may be used to calculate an 'omit map' and is described in the section 'Atom Lists ...'. |

9Â¥2011-05-11 11:09:49
zou-yanhua
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