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sdlhs木虫之王 (文坛精英)
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[求助]
checkcif有不少警告，哪位大神帮忙修一下，谢谢
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能不能把这些警告去掉，要是去不了怎么回答？谢谢 pq12.rar(327.28KB) http://kuai.xunlei.com/d/LnU4DTsBTtPsUAQA18e?p=130497 |
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sdlhs
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4楼2013-01-09 13:35:27
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lijunjie84: 回帖置顶 2013-01-09 15:56:32
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Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5122 PLAT213_ALERT_2_A Atom C29 has ADP max/min Ratio ..... 5.4 prola --------------------------------------------------------------------------------Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.4 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 9.5 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C28 --------------------------------------------------------------------------------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 REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5122 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.3528 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.35 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.26 PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 -- C21 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 -- C31 .. 5.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference C28 -- C30 .. 0.19 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0072 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C28 - C29 ... 1.37 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H12B .. H16 .. 1.93 Ang. --------------------------------------------------------------------------------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:C31 H32 Cl2 N4 O1 Atom count from the _atom_site data: C31 H30 Cl2 N4 O1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C31 H32 Cl2 N4 O TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 124.00 124.00 0.00 H 128.00 120.00 8.00 Cl 8.00 8.00 0.00 N 16.00 16.00 0.00 O 4.00 4.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_G Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C21 数据都在上边的网盘里 |
5楼2013-01-09 15:36:53
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