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CIF审稿意见求助?
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投了一篇SCI文章,其中 关于CIF部分有如下审稿意见: In particular, the Friedel pairs should be merged and the refinement repeated thereafter. The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement? Probably also the necessity for restraints orininates from the disorder? Please explain. 这什么意思啊?问题大么?怎么改啊?谢谢. |
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xi2004
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2楼2008-09-20 17:37:50
xi2004
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3楼2008-09-20 17:38:08
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麻烦问下, PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.75 Ratio --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12_a .. 10.61 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13_a .. 10.62 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C12 -- C11_a .. 10.59 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C13 -- C11_a .. 10.62 su PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! 这些都什么错误啊? |
4楼2008-09-20 18:48:54
这么多错误还有救么?
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The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. --------------------------------------------------------------------------------Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.75 Ratio --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12_a .. 10.61 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13_a .. 10.62 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C12 -- C11_a .. 10.59 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C13 -- C11_a .. 10.62 su PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! --------------------------------------------------------------------------------Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 5.000 From the CIF: _refine_ls_abs_structure_Flack_su 5.000 PLAT213_ALERT_2_C Atom C10 has ADP max/min Ratio ............. 3.10 prola PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.44 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.10 PLAT301_ALERT_3_C Main Residue Disorder ......................... 11.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 5.00 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 5.00 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.40 Ratio --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.86 From the CIF: _reflns_number_total 2305 Count of symmetry unique reflns 1331 Completeness (_total/calc) 173.18% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 974 Fraction of Friedel pairs measured 0.732 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 25 |
5楼2008-09-20 19:01:03
6楼2008-09-20 19:01:58
xi2004
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关于"In particular, the Friedel pairs should be merged and the refinement repeated thereafter." PLAton 回答如下. PLAT024 -------------------------------------------------------------------------------- PLAT024 Type_4 Check for required Friedel pair averaging Z<=Si -------------------------------------------------------------------------------- Averaging of Friedel pairs is strongly advised when indicated by a large su on the Flack parameter. Large su values indicate that the anomalous scattering power is too small in combination with the data quality at hand to merit refinement with a non-averaged dataset. This will generally be the case with MoKa datasets for structures containing atoms not heavier than Si. The value of the Flack parameter will be largely meaningless anyway for large su values. Use MERG 4 in case of refinement with the SHELXL97 program. Non-compliance with the above for valid scientific reasons should be discussed in detail in the experimental section of the paper. -------------------------------------------------------------------------------- |
7楼2008-09-21 00:09:14
xi2004
至尊木虫 (职业作家)
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dnp(金币+3,VIP+0):谢谢，请继续关注下这个问题:)
dnp(金币+3,VIP+0):谢谢，请继续关注下这个问题:)
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关于 The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement?Probably also the necessity for restraints orininates from the disorder? Please explain. 你这个C(CH3)3 无序得相当厉害, 无序的部分可能没有必要再加氢了. 另外, 无序啊, restraints等等在CIF里要文字说明一下. 晕啊. 是不是该杂志有专门的查结晶学的审稿人啊. 太内行了点啊. 碰到无序,总是头疼.  |
8楼2008-09-21 00:14:31
xi2004
至尊木虫 (职业作家)
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9楼2008-09-21 00:38:12
10楼2008-09-21 09:57:49