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【求助】A類錯(cuò)誤 已有4人參與
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SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 2.811 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.81 Convergence of the refinement is proven with a close to zero shift/error value for all refined parameters. Such a convergence is easily achieved with a few additional refinement cycles at little cost. Note: Some SHELXL-97 versions do not allow for negative Flack parameter values. Convergence in such a case may be never reached because the Flack parameter value is reset to zero. |
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