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meizi0314

铜虫 (小有名气)

应助: 2 (幼儿园)
金币: 615.8
帖子: 54
在线: 91.3小时
虫号: 1166317
注册: 2010-12-09
专业: 结构化学

[求助] A，B错误

Alert level A
ABSMU01_ALERT_1_A  The ratio of given/expected absorption coefficient lies
            outside the range 0.90 <> 1.10
         Calculated value of mu =    5.765
         Value of mu given    =    5.092
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                29
         From the CIF: _chemical_formula_weight          554.38
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 3.59 43.07
         H       1.01 2.34 2.36
         N       14.01 0.69 9.66
         O       16.00 0.83 13.24
         Co    58.93 0.14 8.13
         Calculated formula weight             76.47
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 =    2.116
         Calculated crystal density =    11.504
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    554.38
PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent ....    11.505
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    84.39 Perc.
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) ..       8.1 Ratio
PLAT353_ALERT_3_B Long N-H Bond (0.87A) N4    - H4N ...    1.10 Ang.
高手帮我看看这些错误是什么意思？我看不懂呀

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