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晶体的修解时的错误 大神们帮忙看一下 怎么修改 谢谢已有1人参与
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Alert level A PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 176.66 % Alert level B CHEMW03_ALERT_2_B WARNING: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.95 <> 1.05 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 1043.30 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 32.00 384.35 H 1.01 36.00 36.29 N 14.01 6.00 84.04 O 16.00 6.00 95.99 Cl 35.45 4.00 141.81 Sn 118.71 3.00 356.13 Calculated formula weight 1098.62 PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 55.30 Check PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..... Sn2 Check PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 141 Ang3 |
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