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huwenjing8

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虫号: 559249
注册: 2008-05-16
性别: MM
专业: 机械摩擦学与表面技术

[求助] 好多A类错误，求解，谢谢

EXPT108_ALERT_1_A  The magnitudes of the crystal dimensions do not
         match the min, mid and max definitions
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          877.89
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 60.00  720.66
         H       1.01 0.00 0.00
         N       14.01 10.00  140.07
         Cl    35.45 2.00 70.91
         S       32.07 5.00  160.33
         O       16.00 5.00 79.99
         Calculated formula weight          1171.96
RFACR01_ALERT_3_A  The value of the weighted R factor is > 0.45
         Weighted R factor given 0.514
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
         Absolute value of the parameter shift to su ratio given 5.171
         Additional refinement cycles may be required.
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    877.89
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    19.68 Perc.
PLAT067_ALERT_1_A Maximum Dimension Less Min. Xtal Dimension .....       ?
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed
PLAT080_ALERT_2_A Maximum Shift/Error ............................    5.17
PLAT084_ALERT_2_A High wR2 Value .................................    0.51
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .       498 A**3
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