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proywq捐助贵宾 (正式写手)
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[求助]
我单晶chekcif文件有一些（alert或者错误），该如何修改
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最近才刚刚开始接触单晶（我专业是有机合成，对单晶完全外行），学习如何解析。由于基础薄，刚刚开始。目前尝试解析晶体， 如题： 我单晶chekcif文件有一些（alert或者错误），该如何修改 详见：附件chekcif反馈的文件Checkcif提示如下： Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.4 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C6 -C11 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.066 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT230_ALERT_2_G Hirshfeld Test Diff for C12 -- C13B .. 5.7 su PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 21 % PLAT434_ALERT_2_G Short Inter HL..HL Contact F1 .. F2A . 2.77 Ang. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check checkCIF publication errors Alert level A PUBL002_ALERT_1_A The contact author’s address is missing, _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. ’Acta Crystallographica Section C’ PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English. Alert level G PUBL017_ALERT_1_G The _publ_section_references section is missing or empty. 7 ALERT level A = Data missing that is essential or data in wrong format 1 ALERT level G = General alerts. Data that may be required is missing [ Last edited by proywq on 2013-9-21 at 09:21 ] |
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2013-09-21 09:07:13, 130.69 K
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2楼2013-09-22 16:50:05
