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追夢的飛魚金蟲 (小有名氣)
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[求助]
求助單晶解析的A錯修改問題,求大神幫助~謝謝 已有1人參與
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ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. 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 1.452 Additional refinement cycles may be required. THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.4022 PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.800 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.45 PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 32 Report PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info |
晶體解析 |

專家顧問 (文壇精英)
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專家經(jīng)驗: +1066 |
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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 1.452 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.45 數(shù)據(jù)沒修收斂,增加L.S.輪數(shù),精修 PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.800 Sigma ins文件里加exti THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.4022 數(shù)據(jù)收集的波長(其實就是角度)太短了,這是硬傷,基本意味著你的晶體廢掉了,個人意見 PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 有空洞,可以解釋 另外兩個沒見過 |

專家顧問 (文壇精英)
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專家經(jīng)驗: +1066 |

金蟲 (小有名氣)

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精修問題可私信
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