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wjlinday

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1396.6
散金: 132
红花: 6
帖子: 475
在线: 285.5小时
虫号: 442513
注册: 2007-10-27
性别: GG
专业: 有机合成

[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

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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