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我的晶体数据在checkcif中有如下的问题 Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000) . 16 Ang. PLAT213_ALERT_2_B Atom C54B has ADP max/min Ratio ............. 4.40 oblat --------------------------------------------------------------------------------Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.000 From the CIF: _refine_ls_abs_structure_Flack_su 0.800 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.80 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.27 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.78 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.34 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C51 - C52 .. 6.82 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.80 投稿回来的修改意见中编辑让给予合适的解释,该如何解释,请帮帮忙! 编辑的意见: 1. The recommended revision concerns the CheckCIF/Platon Alerts, which should be all at least commented upon in the text in some form. They are all justified. This holds first of all for Alerts Levels B and C. 2. I would appreciate seeing comments on the anomalous size of the C52, C51, O4a and O4b displacement ellipsoids 他们的原子坐标信息如下: O4A O -0.464(3) 0.550(7) -0.293(3) 0.131(11) Uani 0.51(11) 1 d PU A 1 O4B O -0.448(4) 0.618(8) -0.285(4) 0.110(11) Uani 0.49(11) 1 d PU A 2 C51 C 0.5205(7) 1.1012(6) 0.6542(5) 0.0861(17) Uani 1 1 d . . . C52 C 0.4533(10) 1.2071(9) 0.6807(8) 0.136(3) Uani 1 1 d . . . 大家帮帮我,已经15天了,我实在不知道如何回答.初次接触晶体分析.谢谢各位 |
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