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周天良

铜虫 (初入文坛)

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虫号: 2068712
注册: 2012-10-17
性别: GG
专业: 有机合成

[求助] 求助AB类错误加急已有1人参与

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                   4
         From the CIF: _chemical_formula_weight          115.43
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 8.50  102.09
         H       1.01 9.50 9.58
         N       14.01 2.50 35.02
         O       16.00 2.50 40.00
         Cu    63.55 0.50 31.77
         Cl    35.45 0.50 17.73
         Calculated formula weight             236.18
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..    483.02 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    41.58 %
PLAT416_ALERT_2_B Short Intra D-H..H-D    H2    ..  H3    ..    1.28 Ang.

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