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woxiang-hao

金虫 (小有名气)

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在线: 94.7小时
虫号: 525316
注册: 2008-03-14
专业: 配位化学

[求助] A类错误

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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