| 查看: 2014 | 回复: 4 | ||
[求助]
小白求教一下checkCIF中BCG类错误如何解决 已有1人参与
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单晶小白，老师也不是很懂，需要数据解析发文章，但是看不懂一些问题，请大牛帮忙分析一下，不胜感激。 首先单晶是用钼靶打的，所以那个B错误是不是就可以忽略，影响发文章嘛，其他的错误也不是很理解，希望得到解答，非常感谢！！！ Alert level B PLAT035_ALERT_1_B _chemical_absolute_configuration Info Not Given Please Do ! Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan 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 1.000 PLAT420_ALERT_2_C D-H Without Acceptor N1 --H1 Please Check Alert level G PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 1.000 Report PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT791_ALERT_4_G Model has Chirality at C10 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C11 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C14 (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C15 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C18 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C21 (Chiral SPGR) R Verify PLAT791_ALERT_4_G Model has Chirality at C22 (Chiral SPGR) S Verify PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and s.u. 1.00 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2018 Note 0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check 在弱弱的问一嘴 这样的数据可以上传剑桥晶体数据库嘛，再次表示感谢。 |
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