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lagoonengine銅蟲(chóng) (小有名氣)
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[求助]
我的CIF好多A.B類(lèi)錯(cuò)誤 求高手幫忙看下是哪些原因
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| 如題:我的CIF好多A.B類(lèi)錯(cuò)誤 求高手幫忙看下是哪些原因 |
銅蟲(chóng) (小有名氣)
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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 = 1.827 Value of mu given = 1.426 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 65 From the CIF: _chemical_formula_weight 33.14 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 1.02 12.20 H 1.01 0.77 0.78 N 14.01 0.00 0.00 Cu 63.55 0.03 1.96 O 16.00 0.22 3.45 S 32.07 0.09 2.96 I 126.90 0.03 3.90 Tb 158.93 0.03 4.89 Calculated formula weight 30.13 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 97.53 % PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info --------------------------------------------------------------------------------Alert level B CHEMW01_ALERT_1_B The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.95 <> 1.05 Calculated formula weight = 34.9743 Formula weight given = 33.1400 Crystal system given = triclinic PLAT018_ALERT_1_B _diffrn_measured_fraction_theta_max .NE. _full ! Check PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 97.93 Check PLAT420_ALERT_2_B D-H Without Acceptor O2 - H12 ... Please Check -------------------------------------------------------------------------------- |
新蟲(chóng) (小有名氣)
木蟲(chóng) (小有名氣)
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