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请帮忙修改CIF错误
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Click on the hyperlinks for more details of the test. --------------------------------------------------------------------------------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 ?) ..... 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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