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【求助】3个G类错误可以投晶体学报E吗？
各位晶体学大侠：
& && && && && &小弟最近培养了一个未知物单晶，解析出来之后有3个G类错误，我想问一下可以投晶体学报E吗？小弟晶体方面一无所知，感谢大侠帮忙啊。。
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
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引用回帖:Originally posted by cfocus20 at
只要將Alert A, B 問題解決就可以了 问一下，这个空间群的错误严重吗？发一般的文章可以吗？谢谢啊
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★ mengxiangwu(金币+2):
13:59:22帝夫(金币+1):谢谢回帖交流
只要將Alert A, B 問題解決就可以了
(小有名气)
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引用回帖:Originally posted by cfocus20 at
只要將Alert A, B 問題解決就可以了 那就意味着我的晶体可以发晶体学报了吧?我的只有G类错误。
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★ mengxiangwu(金币+2):
15:17:56帝夫(金币+1):谢谢回帖交流
二楼正解 我来确定一下~~晶体学报比较严格一些~除了AB 就行了~~
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&&checkcif检查出来有A,B,C,G类错误
高温XRD根据测试的度数和点数定价
checkcif检查出来有A,B,C,G类错误
本人初做晶体，最近做出来一个晶体拿去检查cif文件时，出现A,B,C和G类错误，请高手指点！
Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio & 0.20
Absolute value of the parameter shift to su ratio given 2.749
Additional refinement cycles may be required.
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 2983.72 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 87.20 %
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
PLAT213_ALERT_2_A Atom C17 has ADP max/min Ratio ..... 8.0 oblate
PLAT234_ALERT_4_A Large Hirshfeld Difference C22 -- C23 .. 0.36 Ang.
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) H36B Check
PLAT355_ALERT_3_A Long O-H (X0.82,N0.98A) O36 - H36A ... 1.16 Ang.
PLAT415_ALERT_2_A Short Inter D-H..H-X H36A .. H36B .. 1.40 Ang.
PLAT417_ALERT_2_A Short Inter D-H..H-D H23A .. H24A .. 1.33 Ang.
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.8 Ratio
PLAT234_ALERT_4_B Large Hirshfeld Difference C6 -- C7 .. 0.28 Ang.
PLAT241_ALERT_2_B High Ueq as Compared to Neighbors for ..... C22 Check
PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..... C21 Check
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0325 Ang.
PLAT415_ALERT_2_B Short Inter D-H..H-X H12A .. H19B .. 1.98 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor O19 - H19B ... Please Check
PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 46 %
PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... 0.0053 Check
PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... 0.0167 Check
Alert level C
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 0.860
From the CIF: _refine_ls_abs_structure_Flack_su 0.030
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do !
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
PLAT213_ALERT_2_C Atom O20 has ADP max/min Ratio ..... 3.1 prolat
PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.3 prolat
PLAT213_ALERT_2_C Atom C22 has ADP max/min Ratio ..... 3.4 prolat
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.5 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference Eu2 -- O10 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O16 -- C29 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.20 Ang.
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O1 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O7 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O11 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O17 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C7 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu1 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu2 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C1 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C3 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C6 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C23 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C27 Check
PLAT243_ALERT_4_C High ’Solvent’ Ueq as Compared to Neighbors of C38 Check
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C11 ... 1.40 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 ... 1.36 Ang.
PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C22 - C23 ... 1.18 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C36 H54 Eu3 O22
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 Why ?
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
PLAT928_ALERT_1_C Reported and Calculated S value Differ by . 0.120
PLAT975_ALERT_2_C Positive Residual Density at 0.65A from O24 . 0.65 eA-3
PLAT975_ALERT_2_C Positive Residual Density at 0.93A from O16 . 0.52 eA-3
PLAT975_ALERT_2_C Positive Residual Density at 1.08A from O21 . 0.51 eA-3
Alert level G
FORMU01_ALERT_2_G There is a discrepancy ween 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 O1
Atom count from the _atom_site data: C1..625 Eu0.125 O1
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9
PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 1 Info
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.04 Ratio
PLAT199_ALERT_1_G Reported _cell_measurement_perature ..... (K) 293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_perature ..... (K) 293 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: EU2 -- EU1 .. 4.14 Ang.
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 98 Note
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&&单晶数据check以后，有C,G类错误不要紧么？
单晶数据check以后，有C,G类错误不要紧么？
数据check以后，有C,G类错误不要紧么？可以用来投文章么？文章对的要求也附上了。求前辈指点！
投文章是该期刊对数据的要求。是不是没有A类错误就可以？
In addition, authors are required to provide a checkCIF report for their reported crystal data. The checkCIF report can be obtained via the International Union of Crystallography's (IUCr) free checkCIF service. Any ‘level A' alerts in the report should be explained in the submission details for the article or an explanation provided within your submitted CIF using the Validation Reply Form (VRF). Please submit the checkCIF reports to the Royal Society of Chemistry along with the manuscript files. Please do not submit these to the CCDC.
The CCDC has a freely available programme (EnCIFer) that allows users to add the information we require to CIFs via a user-friendly graphical interface, and can be used to provide a CIF in a suitable format for the IUCr's checkCIF service.
If the article has been recommended for publication by the reviewers and the editor deems it necessary, the crystallography associated with the manuscript may undergo specialist crystallographic assessment, in which case a report will be provided along with the other reports from reviewers. Any points raised in this assessment should be attended to and all revised CIFs must be deposited with the CCDC prior to uploading the revised manuscript to us.
Crystal data files will be published with the article as electronic supplementary information (ESI).
The following information must be included in the CIF and the manuscript for assessment and deposition.
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有大牛能帮忙去除晶体的B类C类和G类错误么？
这是我单晶的check报告。我也看得不懂，好像里面有三个syntax errors。
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.364
PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . ?
PLAT084_ALERT_2_B High wR2 Value ................................. 0.36
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0165 Ang
PLAT420_ALERT_2_B D-H Without Acceptor O1’ - H2’ ... ?
PLAT782_ALERT_2_B Unusual geometry for C-NO2 moiety involving .. N2
PLAT930_ALERT_2_B Check Twin Law ( 0 0 1)[ 1 0 2] Estimated BASF 0.20
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 7
Alert level C
ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies
outside the range 0.99
Calculated value of mu = 0.190
Value of mu given = 0.186
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.132
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT082_ALERT_2_C High R1 Value .................................. 0.13
PLAT213_ALERT_2_C Atom C38 has ADP max/min Ratio ..... 3.3 prola
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C38
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1
PLAT245_ALERT_2_C U(iso) H2’ Smaller than U(eq) O1’ by ... 0.018 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C59 -C61 1.37 Ang.
PLAT332_ALERT_2_C Large Phenyl C-C Range C27 -C32 0.17 Ang.
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.35 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C4 - C7 ... 1.54 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact H15 .. H20 .. 1.91 Ang.
PLAT414_ALERT_2_C Short Intra D-H..H-X H7’ .. H52 .. 1.99 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O14 . 3.03 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O6 . 3.02 Ang.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.030
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.594 12
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 90
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.20
PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S
PLAT791_ALERT_4_G Note: The Model has Chirality at C40 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C42 (Verify) S
PLAT791_ALERT_4_G Note: The Model has Chirality at C43 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C44 (Verify) R
PLAT791_ALERT_4_G Note: The Model has Chirality at C45 (Verify) R
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 848
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. !
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. !
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 36 Perc.
PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.20
0 ALERT level A = Most likely a serious problem - resolve or explain
8 ALERT level B = A potentially serious problem, consider carefully
22 ALERT level C = Check. Ensure it is not caused by an omission or oversight
20 ALERT level G = General information/check it is not something unexpected
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
23 ALERT type 2 Indicator that the structure model may be wrong or deficient
9 ALERT type 3 Indicator that the structure quality may be low
12 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
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雅思除了a类与g类还有其它类吗?比如还有B，C，D，F，等类型吗?
雅思除了a类与g类还有其它类吗?比如还有B，C，D，F，等类型吗?
我有更好的答案
而以留学为目的的考生必须提供学术类的雅思成绩。所以雅思不存在B。此外，加拿大、澳大利亚，等类型，因此也被称为对survival English 的考查你好
雅思考试一共分为两类，前往英联邦国家参加非学历培训的考试者通常会应培训机构的要求参加普通培训类的考试，不同的学校和学位对雅思成绩会有不同的要求。雅思两种类型的考试成绩在使用时不能互换，也就是说，C、新西兰的移民机构均以雅思培训类的考试成绩作为技术移民申请人的英语能力参考标准。学术类(Academic Module)的雅思考试着重评估考生是否具有在英语环境中就读大学本科或研究生课程的语言能力；培训类(General Training)，D，简称G类。普通培训类(General Training Module)的雅思考试侧重评估考生是否有足够的英语技能可以在英语国家生活，以移民为目的的考生必须参加普通培训类的考试，F：学术类(Acadmic)，简称A类
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