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jndx2008金虫 (著名写手)
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【求助】C类错误
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刚刚做了一个有机物的单晶，check时发现有15个C类错误，请高手帮忙分析一下如何解决，多谢 Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -1.225 Test value = -1.200 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.496 Test value = 1.200 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.50 eA-3 PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -1.23 eA-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.30 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.39 Ang. PLAT193_ALERT_1_C Cell and Diffraction Temperatures differ by .... 3 Deg PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H22 N4 O4 S2 |
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