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lu23880新虫 (小有名气)
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[求助]
求高手帮忙修个结构 已有2人参与
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| 求高手帮忙修个结构，文件在附件中，谢谢各位了~ |
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2015-08-21 11:53:01, 1.26 M
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wang#zheng 
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2楼2015-08-21 20:02:00
wang#zheng
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【答案】应助回帖
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Datablock: ww Bond precision: C-C = 0.0188 A Wavelength=0.71073 Cell: a=13.446(4) b=14.267(4) c=19.613(5) alpha=84.236(6) beta=75.943(6) gamma=63.019(4) Temperature: 296 K Calculated Reported Volume 3252.3(16) 3252.4(15) Space group P -1 P-1 Hall group -P 1 ? Moiety formula C55 H38 N4 O12 Zn3 ? Sum formula C55 H38 N4 O12 Zn3 C55 H38 N4 O12 Zn3 Mr 1143.07 1143.00 Dx,g cm-3 1.167 1.167 Z 2 2 Mu (mm-1) 1.150 1.150 F000 1164.0 1164.0 F000’ 1166.17 h,k,lmax 15,16,23 15,16,23 Nref 11447 11343 Tmin,Tmax Tmin’ Correction method= Not given Data completeness= 0.991 Theta(max)= 25.010 R(reflections)= 0.0904( 4048) wR2(reflections)= 0.2378( 11343) S = 1.038 Npar= 667 The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 36 % PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0188 Ang. Alert level C PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.3 prolat PLAT213_ALERT_2_C Atom C34 has ADP max/min Ratio ..... 3.7 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.2 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 4.2 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn3 -- O11_e .. 6.4 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn3 -- O12_e .. 7.3 su PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O3 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O4 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C16 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C27 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C31 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C32 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C33 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Zn2 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Zn3 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N3 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C15 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C35 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C52 Check PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C15 -C20 1.35 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C36 -C41 1.37 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C28 - C29 .. 1.39 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C25 - C27 .. 1.40 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C31 - C32 .. 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C35 - C36 .. 1.56 Ang. Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 74 Report PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT093_ALERT_1_G No su’s on H-positions, refinement reported as . mixed Check PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C36 -C41 0.17 Ang. PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure ! Info PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON 3 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 660 Note PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! Info PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note 0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 29 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 5 ALERT |
3楼2015-08-21 20:30:23
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4楼2015-08-24 09:15:12
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