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ranjw

金虫 (小有名气)

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在线: 33.5小时
虫号: 248574
注册: 2006-05-04
性别: GG
专业: 材料化学

[交流] 请帮忙修改CIF错误

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--------------------------------------------------------------------------------Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O3B ..  O3B    ..    1.96 Ang.
PLAT430_ALERT_2_A Short Inter D...A Contact  O3B ..  O3B    ..    1.96 Ang.
--------------------------------------------------------------------------------Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
         calculated from the cell parameter s.u.'s by > 2
         Calculated cell volume su =    6.47
         Cell volume su given    =    4.00
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
         calculated from the _atom_site* data lies outside
         the range 0.99 <> 1.01
         From the CIF: _cell_formula_units_Z                   2
         From the CIF: _chemical_formula_weight          880.47
         TEST: Calculate formula weight from _atom_site_*
         atom    mass num    sum
         C       12.01 42.00  504.46
         H       1.01 30.00 30.24
         N       14.01 6.00 84.04
         O       16.00 8.08  129.32
         Fe    55.85 2.00  111.69
         Calculated formula weight             859.76
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....    >O3A
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....    PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    880.47
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............       ?
PLAT048_ALERT_1_C MoietyFormula Not Given ........................       ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......       ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....       ?

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