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[求助]
懇請幫忙解析一晶體 謝謝 已有1人參與
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| 晶體信息在壓縮包里 |
鐵桿木蟲 (著名寫手)
| 數(shù)據(jù)見附件,唯一的問題是配體有些無序,我沒有時間處理,你先用著看,我有時間在處理吧。 |
鐵桿木蟲 (著名寫手)
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無序可以不用處理,填一下cif文件就沒有A類錯誤了。 Alert level A EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do ! Alert level C PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.2 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 5.0 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C31 -- C36 .. 5.5 s.u. PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C37 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C29 Check PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C39 Check |
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