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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 这些checkcif错误怎么修改呢
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fantingtin

新虫 (小有名气)

[求助] 这些checkcif错误怎么修改呢 已有3人参与

Alert level A
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 18
From the CIF: _chemical_formula_weight 227.05
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 4.67 56.05
H 1.01 2.67 2.69
N 14.01 0.44 6.23
O 16.00 1.56 24.89
S 32.07 0.33 10.69
Eu 151.96 0.22 33.77
Calculated formula weight 134.31
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 834.65 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 76.78 %
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as psi-scan
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.703
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check
PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.6 Ratio
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O9 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu2 Check
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C1 H1 Eu1 N1 O1 S1
Atom count from the _atom_site data: C4.666666 H2.666666 Eu0.222222
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 18
From the CIF: _chemical_formula_sum C H Eu N O S
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 18.00 84.00 -66.00
H 18.00 48.00 -30.00
Eu 18.00 4.00 14.00
N 18.00 8.00 10.00
O 18.00 28.00 -10.00
S 18.00 6.00 12.00
PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 2 Info
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Why ?
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.11 Ratio
PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal .......... 0.00200 Degree
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Eu1 -- N2 .. 5.6 su
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 264 Do !
EU1 -O10 -C42 -O11 119.00 7.00 2.565 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 266 Do !
EU1 -O10 -C42 -C41 -60.00 7.00 2.565 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 268 Do !
EU1 -O10 -C42 -EU1 109.00 7.00 2.565 1.555 1.555 1.455
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: EU1 -- EU1 .. 4.25 Ang.
PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: EU2 -- EU2 .. 4.43 Ang.

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1楼 2014-06-21 11:25:33
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我想更懂你29

专家顾问 (文坛精英)

【答案】应助回帖

感谢参与，应助指数 +1
如果方便，把数据传上来吧，问题太多了
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以大多数人的努力程度，还轮不到去拼天赋的地步
2楼2014-06-21 20:08:58
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luxtal

至尊木虫 (职业作家)

【答案】应助回帖

感谢参与，应助指数 +1
分子式没搞准,此外氢键和纽角也有问题,找个明白人看看吧.
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What_we_observe_is_not_nature_itself,_but_nature_exposed_to_our_method_of_questioning----Werner_Karl_Heisenberg
3楼2014-06-22 04:29:34
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fantingtin

新虫 (小有名气)
引用回帖:
3楼: Originally posted by luxtal at 2014-06-22 04:29:34
分子式没搞准,此外氢键和纽角也有问题,找个明白人看看吧.

Alert level B
PLAT355_ALERT_3_B Long    O-H (X0.82,N0.98A) O6     -   H6C    ...       1.09 Ang
这个问题怎么解决
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4楼2014-06-25 10:24:02
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深山红叶2014

金虫 (小有名气)

【答案】应助回帖

问题比较多，建议先把分子式和Z值等需要在精修中修改的东西改掉，还有很多问题是需要编辑CIF进行修正的。
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I am still alive
5楼2014-06-28 11:10:47
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深山红叶2014

金虫 (小有名气)

【答案】应助回帖

引用回帖:
4楼: Originally posted by fantingtin at 2014-06-25 10:24:02
Alert level B
PLAT355_ALERT_3_B Long    O-H (X0.82,N0.98A) O6     -   H6C    ...       1.09 Ang
这个问题怎么解决...

氢氧距离过大，不知道楼主的O6是什么基团，适当用DFIX命令限制下就可以消除这个错误。
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I am still alive
6楼2014-06-28 11:12:12
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