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icyiceberg

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[求助] 请教A、B类错误怎么解决????

请教下面的A、B类错误怎么解决????
DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density
lies outside the range 0.80 <> 1.20
Calculated density = 1.362
Measured density = 0.000

PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
Alert level C
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove
these if an absorption correction has not been applied.
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icyiceberg

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引用回帖:
5楼: Originally posted by lijunjie84 at 2011-12-25 15:37:01:
在cif 里将_exptl_crystal_density_meas 0
改为:_exptl_crystal_density_meas ?

还是存在问题啊
Alert level A
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 = 1.200
Calculated crystal density = 1.362
DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density
lies outside the range 0.80 <> 1.20
Calculated density = 1.200
Measured density = 0.800
PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ?
PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 1.362
7楼2011-12-25 15:44:14
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lijunjie84

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【答案】应助回帖


感谢参与,应助指数 +1
icyiceberg(金币+10): ★★★很有帮助 2011-12-25 15:32:24
drg1984(金币+1): 欢迎来发帖交流问题! 2011-12-25 18:22:19
第一个改成一样的就行,第二个你在cif中把mixed 改成none就好了!
2楼2011-12-25 14:42:09
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icyiceberg

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引用回帖:
: Originally posted by lijunjie84 at 2011-12-25 14:42:09:
第一个改成一样的就行,第二个你在cif中把mixed 改成none就好了!

第一个怎么改成一样的??
3楼2011-12-25 15:32:57
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icyiceberg

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引用回帖:
: Originally posted by lijunjie84 at 2011-12-25 14:42:09:
第一个改成一样的就行,第二个你在cif中把mixed 改成none就好了!

_exptl_crystal_density_meas       0
_exptl_crystal_density_diffrn     1.362

是把上面的那两行改成
_exptl_crystal_density_meas       0.8
_exptl_crystal_density_diffrn     1.2

这样吗??
4楼2011-12-25 15:35:44
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