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[求助]
几个A类错误 已有1人参与
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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 358.41 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 10.00 120.11 H 1.01 32.00 32.26 Cd 112.41 2.00 224.82 Cl 35.45 8.00 283.62 N 14.01 4.00 56.03 Calculated formula weight 716.84 DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 Crystal density given = 1.791 Calculated crystal density = 0.896 PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 179.20 Check PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 0.895 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 99.80 % PLAT064_ALERT_1_A Reported T(min) is Greater than Reported T(max) . ! |
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