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heyaowu08木蟲 (著名寫手)
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[求助]
求高手給幫忙解決一下幾個(gè)A類問題,謝謝啊
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Alert level A 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 870.91 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 32.00 384.35 H 1.01 16.00 16.13 N 14.01 4.00 56.03 O 16.00 8.00 127.99 S 32.07 4.00 128.26 Co 58.93 1.00 58.93 Calculated formula weight 771.70 PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. P-1 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 870.91 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 37.04 Perc. PLAT193_ALERT_1_A Cell and Diffraction Temperatures differ by .... 143 Deg PLAT731_ALERT_1_A Bond Calc 1.42(3), Rep 1.420(2) ...... 9.90 su-Ra O5 -C25 1.555 1.555 PLAT731_ALERT_1_A Bond Calc 1.42(3), Rep 1.420(2) ...... 9.90 su-Ra O6 -C27 1.555 1.555 PLAT731_ALERT_1_A Bond Calc 1.51(3), Rep 1.510(2) ...... 9.90 su-Ra C21 -C22 1.555 1.555 PLAT731_ALERT_1_A Bond Calc 1.51(3), Rep 1.510(2) ...... 9.90 su-Ra C23 -C24 1.555 1.555 |
cif錯(cuò)誤修改 |
至尊木蟲 (文壇精英)
至尊木蟲 (職業(yè)作家)

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