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liuyonghua84银虫 (小有名气)
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[求助]
求助cifA类及B类错误
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Alert level A DIFMN02_ALERT_2_A The minimum difference density is < -0.1*ZMAX*2.00 _refine_diff_density_min given = -5.460 Test value = -5.400 REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 29.07 From the CIF: _diffrn_reflns_theta_full 29.07 From the CIF: _reflns_number_total 4403 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5261 Completeness (_total/calc) 83.69% 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 1.506 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.837 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.51 PLAT098_ALERT_2_A Large Reported Min. (Negative) Residual Density -5.46 eA-3 PLAT211_ALERT_2_A ADP of Atom O10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O13 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O18 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C8 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C9 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom Co1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O3 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C2 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C3 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom O16 has ADP max/min Ratio ..... 17.8 prola PLAT213_ALERT_2_A Atom O17 has ADP max/min Ratio ..... 6.4 prola PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.68 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.56 Ang. Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 4.382 Test value = 2.700 RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.405 PLAT084_ALERT_2_B High wR2 Value ................................. 0.40 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.38 eA-3 PLAT213_ALERT_2_B Atom O15 has ADP max/min Ratio ..... 4.5 prola PLAT213_ALERT_2_B Atom C4 has ADP max/min Ratio ..... 4.7 oblat PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.2 PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.5 PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H11A .. 1.85 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4A .. H14A .. 1.99 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4B .. H14B .. 1.99 Ang. |
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2楼2011-08-22 21:49:05
liuyonghua84
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3楼2011-08-22 21:55:37
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4楼2011-08-22 21:58:55
liuyonghua84
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5楼2011-08-23 17:54:22
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6楼2011-08-24 08:41:05
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【答案】应助回帖
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lichun1210(金币+2): 欢迎常来晶体版交流 2011-09-02 22:54:40
liuyonghua84(金币+10): 2011-09-06 22:17:27
lichun1210(金币+2): 欢迎常来晶体版交流 2011-09-02 22:54:40
liuyonghua84(金币+10): 2011-09-06 22:17:27
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前四个错误填好ins文件，z值，size填写…… PLAT080_ALERT_2_A Maximum Shift/Error 增加精修轮数 211 213错误用各项同性isor限定，或者simu delu 250错误可能有原子非正定 417错误用dfix限定H原子间距。应该是游离O上的H吧，不行就重新加H，避免游离O互为受体原子 错误比较多，211 213错误也可能是晶体本身数据导致，考虑重新采集数据 |
7楼2011-09-02 20:03:58
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