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心靈828新蟲 (初入文壇)
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[求助]
有大牛能幫忙去除晶體的B類C類和G類錯誤么？
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這是我單晶的check報告。我也看得不懂，好像里面有三個syntax errors。 RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.364 PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . ? PLAT084_ALERT_2_B High wR2 Value ................................. 0.36 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0165 Ang PLAT420_ALERT_2_B D-H Without Acceptor O1’ - H2’ ... ? PLAT782_ALERT_2_B Unusual geometry for C-NO2 moiety involving .. N2 PLAT930_ALERT_2_B Check Twin Law ( 0 0 1)[ 1 0 2] Estimated BASF 0.20 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 7 Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.190 Value of mu given = 0.186 RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.132 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT082_ALERT_2_C High R1 Value .................................. 0.13 PLAT213_ALERT_2_C Atom C38 has ADP max/min Ratio ..... 3.3 prola PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C38 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT245_ALERT_2_C U(iso) H2’ Smaller than U(eq) O1’ by ... 0.018 AngSq PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C59 -C61 1.37 Ang. PLAT332_ALERT_2_C Large Phenyl C-C Range C27 -C32 0.17 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.35 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C4 - C7 ... 1.54 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H15 .. H20 .. 1.91 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H7’ .. H52 .. 1.99 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O14 . 3.03 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O6 . 3.02 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.030 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.594 12 Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 90 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.20 PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C40 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C42 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C43 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C44 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C45 (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 848 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 36 Perc. PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.20 0 ALERT level A = Most likely a serious problem - resolve or explain 8 ALERT level B = A potentially serious problem, consider carefully 22 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 23 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check |
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