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ljmmarise

至尊木虫 (著名写手)

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注册: 2006-02-06
性别: GG
专业: 配位化学

[交流] 晶体解析问题请教

如何在ins文件中设定z值？还有麻烦晶体高手帮看看下面的问题？谢谢指教。。。。

The ratio of given/expected absorption coefficient lies
            outside the range 0.90 <> 1.10
         Calculated value of mu =    0.637
         Value of mu given    =    4.253
ABSTM02_ALERT_3_A  The ratio of Tmax/Tmin expected RT(exp) is > 1.30
         An absorption correction should be applied.
         Tmin and Tmax expected:    0.321    0.506
         RT(exp) =    1.577
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          802.53
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 40.00  480.44
         H       1.01 72.00 72.58
         N       14.01 8.00  112.06
         O       16.00 36.00  575.96
         S       32.07 4.00  128.26
         Co    58.93 4.00  235.73
         Calculated formula weight          1605.03
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 =    2.055
         Calculated crystal density =    0.848
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    802.53
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?
PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent ....    0.85
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    70.06 Perc.
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ...    1.57
--------------------------------------------------------------------------------Alert level B
PLAT220_ALERT_2_B Large Non-Solvent O    Ueq(max)/Ueq(min) ...    3.78 Ratio
PLAT242_ALERT_2_B Check Low    Ueq as Compared to Neighbors for       S5
PLAT417_ALERT_2_B Short Inter D-H..H-D    H14W ..  H9WB ..    1.85 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor    O14 - H14W ...       ?

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