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【求助】求助3个CIF 错误
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求助3个CIF 错误 1.CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 493.11 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 42.00 504.46 H 1.01 40.00 40.32 O 16.00 10.00 159.99 N 14.01 4.00 56.03 Sn 118.71 2.00 237.42 Calculated formula weight 998.22 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 493.11 2.PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 493.11 3.PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 101.24 Perc. |
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