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woxiang-hao金虫 (小有名气)
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[求助]
A类错误
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ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 2.064 Value of mu given = 20.638 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 1 From the CIF: _chemical_formula_weight 201.95 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 36.00 432.40 H 1.01 0.00 0.00 N 14.01 6.00 84.04 O 16.00 16.00 255.98 Tb 158.93 2.00 317.85 Calculated formula weight 1090.27 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 = 3.963 Calculated crystal density = 0.396 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.902 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 201.95 PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 0.396 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 79.47 Perc. PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom PLAT211_ALERT_2_A ADP of Atom O14 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O15 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C5 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C32 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C34 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C55 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom C7 has ADP max/min Ratio ..... 11.6 prola PLAT213_ALERT_2_A Atom C9 has ADP max/min Ratio ..... 6.1 oblat PLAT213_ALERT_2_A Atom C10 has ADP max/min Ratio ..... 6.0 prola PLAT213_ALERT_2_A Atom C12 has ADP max/min Ratio ..... 5.8 prola PLAT213_ALERT_2_A Atom C13 has ADP max/min Ratio ..... 5.9 prola PLAT213_ALERT_2_A Atom C14 has ADP max/min Ratio ..... 6.5 prola PLAT213_ALERT_2_A Atom C15 has ADP max/min Ratio ..... 9.0 prola PLAT213_ALERT_2_A Atom C30 has ADP max/min Ratio ..... 5.2 oblat |
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2楼2012-11-13 23:00:49
huahua1216
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3楼2012-11-14 08:31:28
