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mwwanghao至尊木虫 (著名写手)
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求助一个a问题，一个b问题
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PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ? Atoms given in a CIF should form a 'connected set', i.e. no symmetry operations are needed to get atoms in a bonding position. A connected set of atoms is not needed for the least squares refinement (unless hydrogen atoms are to be added at calculated positions). Geometry listings (bonds, angles, torsions & H-bonds) become unwieldy for non-connected atom sets. PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 57 The average su for X-Y bonds is tested (named bond-precision). X-Y will generally be C-C bonds, unless there are none. In the last case the su's of the lowest element numbers are considered (excluding hydrogen). There are three test ranges: one for structures with the largest element Z < 20, one for the largest Z in the range 20 to 39 and one for structures with Z(max) 40 or higher (_340, _341 and _342 respectively) 应该怎么改着？请高手指点 |
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