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司桂福

木虫 (小有名气)

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金币: 1771.6
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虫号: 1213055
注册: 2011-02-25
性别: GG
专业: 高分子合成化学

[求助] 解晶体时出现了A和B类错误，因为自己是菜鸟，所以请求大神帮忙。两个晶体的已有1人参与

A:
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.

The following tests will not be performed.
CRYSC_01
ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies
outside the range 0.90 1.10
Calculated value of mu = 3.283
Value of mu given = 1.678
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 = 1.264
Calculated crystal density = 1.549
DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density
lies outside the range 0.80 1.20
Calculated density = 1.264
Measured density = 0.000
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.879 Note
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 0.2150 Check
PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 1.549
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 95.52 %
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check
Alert level B
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 26.23 Check

B:
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.

The following tests will not be performed.
CRYSC_01
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.882 Note
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check
Alert level B
CHEMW03_ALERT_2_B WARNING: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.95 1.05
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 638.38
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 29.00 348.32
H 1.01 0.00 0.00
O 16.00 6.00 95.99
Br 79.90 2.00 159.81
Calculated formula weight 604.12
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 34.29 Check
PLAT044_ALERT_1_B Calculated and Reported Density Dx Differ by .. 0.0826 Check

check时出现这句话，红色字体！！！！

QQ截图20150105080921.jpg

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go!go!go!

1楼 2015-01-05 08:08:19

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

匿名

用户注销 (知名作家)

精修问题可私信

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专业: 药物分析
管辖: 晶体

感谢参与，应助指数 +1

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2楼2015-01-05 08:30:39

已阅申请CMEI 回复此楼编辑查看我的主页

司桂福

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 1771.6
散金: 37
红花: 1
帖子: 112
在线: 102.4小时
虫号: 1213055
注册: 2011-02-25
性别: GG
专业: 高分子合成化学

引用回帖:

2楼: Originally posted by lich666 at 2015-01-05 08:30:39
EXPT005_ALERT_1_A _exptl_crystal_description is missing
填个“block”就行了。

EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
晶体大小调 ...

可不可以帮我解一下啊？谢谢啦！

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