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CIF文件中有A B C类错误该如何修改
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--------------------------------------------------------------------------------Alert level A PLAT432_ALERT_2_A Short Inter X...Y Contact O4 .. C19 .. 2.39 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact O4 .. C19' .. 2.58 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C18' .. C20 .. 2.88 Ang. --------------------------------------------------------------------------------Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.60 Ratio PLAT331_ALERT_2_B Small Average Phenyl C-C Dist. C3 -C8 1.36 Ang. --------------------------------------------------------------------------------Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.28 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- N2 .. 5.32 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 14 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C9 - C9_a ... 1.54 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O1 .. O1 .. 2.86 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O3 .. C20 .. 2.95 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of Cl2 |
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zhaoyangqufu
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chemlijing(金币+2,VIP+0): 9-23 22:10
chemlijing(金币+2,VIP+0): 9-27 16:53
chemlijing(金币+2,VIP+0): 9-23 22:10
chemlijing(金币+2,VIP+0): 9-27 16:53
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PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? these alerts do not matter. |
5楼2009-09-23 22:04:27