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求助:Acta crystallographica E的发表
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第一次发晶体结构文章,因为什么都不懂,想投个档次不太高的,但是发现还是很头痛。 检查cif文件时发现出现了很多错误 1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check 看着这一堆东西，实在很头痛，不知代表什么？ 我的cif文件是麻烦我朋友帮我弄的， 从上面的错误来看，不知是晶体结构本身的问题还是解析过程的问题？ 如果是样品本身的问题的话，我还需要重新培养么？那样就比较郁闷了：（ 请大家帮帮忙啊！ 非常感谢！ |
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★ ★
xjlove(金币+2,VIP+0):非常感谢,可是您说我的原子有问题是什么意思?需要重新测晶体结构么?还是只要在结构精修一下就可以了,谢谢:)
xjlove(金币+2,VIP+0):非常感谢,可是您说我的原子有问题是什么意思?需要重新测晶体结构么?还是只要在结构精修一下就可以了,谢谢:)
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6楼2007-10-08 19:48:37
2楼2007-10-08 17:45:53
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3楼2007-10-08 18:24:24
求助:Acta crystallographica E的发表
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麻烦大家帮我分析分析! Alert level A 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 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 - C8 .. 7.24 su PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 14 PLAT417_ALERT_2_B Short Inter D-H..H-D H1WB .. H2B .. 2.03 Ang. --------------------------------------------------------------------------------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 MULTI-SCAN PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg. PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 - C15 .. 5.77 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT417_ALERT_2_C Short Inter D-H..H-D H1WA .. H3A .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H8 Cl F N2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C13 H8 Cl F N2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 3075 Count of symmetry unique reflns 2264 Completeness (_total/calc) 135.82% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 811 Fraction of Friedel pairs measured 0.358 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 -------------------------------------------------------------------------------- 2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check |
4楼2007-10-08 19:26:29
