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luyin

银虫 (小有名气)

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注册: 2008-11-15
专业: 天然有机化学

[求助] 单晶出现A类问题

CIF检测出现如下问题，望高手指点，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                   1
         From the CIF: _chemical_formula_weight          788.06
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01  176.00 2113.94
         H       1.01  304.00  306.43
         O       16.00 36.00  575.96
         N       14.01 20.00  280.14
         Calculated formula weight          3276.47
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    788.06
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    326.99 Perc.
PLAT241_ALERT_2_A Check High    Ueq as Compared to Neighbors for       C85
PLAT362_ALERT_2_A Short  C(sp3)-C(sp2) Bond  C42 - C85 ...    1.16 Ang.
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