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wjlinday金虫 (正式写手)
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[求助]
本人晶体出现ABCG错误，请大神给看看怎么办。谢谢 已有4人参与
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谁给帮忙修一下，需要时我把数据传给你，谢谢。 Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.25 Rint given 0.307 PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.307 Report Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 39 % Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by .. 2.02 Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- O1 .. 6.3 su PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C4 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... S1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C3 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0096 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:C72 H70 N6 O7 S2 Atom count from the _atom_site data: C72 H68 N6 O7 S2 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 2 From the CIF: _chemical_formula_sum C72 H70 N6 O7 S2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 144.00 144.00 0.00 H 140.00 136.00 4.00 N 12.00 12.00 0.00 O 14.00 14.00 0.00 S 4.00 4.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.30 Why ? PLAT093_ALERT_1_G No su’s on H-positions, refinement reported as . mixed Check PLAT128_ALERT_4_G Alternate Setting for Input Space Group P21/c P21/n Note PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT300_ALERT_4_G Atom Site Occupancy of *O1W is Constrained at 0.500 Check PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage = 100 Note PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.50) in Resd. # 2 Check PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H’s ?) ..... O1W Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note 2 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check |
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【答案】应助回帖
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| 这个数据的R值这么高，原因可能是数据不好，也可能是结构中的无序没处理。但不管是哪个原因，数据是可以通过精修改善的。发给我看看吧zhaonian0809@126.com |
6楼2015-06-11 06:15:19
7楼2015-06-11 09:32:19
