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luyin

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专业: 天然有机化学

[求助] 出现的A类错误

各位大侠，我是死一次弄这个晶体，现在出现了几个A类错误，希望能得到帮助，谢谢！
--------------------------------------------------------------------------------Alert level A
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          560.74
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 25.00  300.27
         H       1.01 40.00 40.32
         O       16.00 5.00 79.99
         N       14.01 2.00 28.01
         Calculated formula weight             448.60
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......    0.86
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    560.74
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?

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