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[交流]
求助几个B类错误
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求助：解出的单晶有很多B类错误，哪位大侠帮我分析分析原因啊 ++++++++++++ Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.405 SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a rhombohedral cell Cell 30.0390 30.0390 13.2310 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B Cell angles alpha and gamma should be equal for a rhombohedral cell Cell 30.0390 30.0390 13.2310 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B All angles should not be 90 for a rhombohedral cell Cell 30.0390 30.0390 13.2310 Angles 90.0000 90.0000 120.0000 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 38 Perc. PLAT084_ALERT_2_B High R2 Value .................................. 0.41 PLAT230_ALERT_2_B Hirshfeld Test Diff for S2 -- C23 .. 7.07 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C14 -- C15 .. 9.10 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for S2 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C3 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C14 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 14 PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C23 - C24 ... 1.59 Ang. PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C24 - C25 ... 1.61 Ang. PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 162.00 A**3 PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.33 Sigma +++++ 非常感谢 |
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