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[求助]
求助精修晶体数据中的错误(C和G错误) 已有1人参与
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晶体数据中有1个C错误和5个G错误，麻烦大佬帮忙精修一下，感谢感谢 ! 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 晶体数据请见下面的百度网盘文件。 链接: https://pan.baidu.com/s/1PX8X7m1dmQtUwbGuoNLumQ?pwd=juss 提取码: juss 复制这段内容后打开百度网盘手机App，操作更方便哦 |
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mfdsrax2
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div_syn2楼2023-07-25 21:13:06
3楼2023-07-25 21:39:05
HDJ_Tokyo
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#=============================================================================== # PLATON/CHECK-(110423) versus check.def version 221222, Entry: cu_0510_8_0m # Data: cu_0510_8_0m.cif - Type: CIF Bond Precision C-C = 0.0033 A # Refl: cu_0510_8_0m.fcf - Type: LIST4 Temp = 150 K # Audit:OLEX2 1.5 (COMPILED 2022.04.07 SVN.RCA3783A0 FOR OLEXSYS, GUI SVN.R6498) # Refin:SHELXL 2019/2 (SHELDRICK, 2015) # X-ray CuKa R(int) = 0.039, wR2/R(int) = 1.7, Nref/Npar = 8.5 # Cell 9.0327(1) 13.0451(2) 20.1701(3) 90 91.879(1) 90 # Wavelength 1.54178 Volume Reported 2375.41(6) Calculated 2375.42(6) # SpaceGroup from Symmetry P 21 Hall: P 2yb monoclinic # Reported P 1 21 1 P 2yb monoclinic # MoietyFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # SumFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # Mr = 480.99[Calc], 480.99[Rep] Volume/NonHatoms = 18 Ang**3 # Dx,gcm-3 = 1.345[Calc], 1.345[Rep] # Z = 4[Calc], 4[Rep] # Mu (mm-1) = 2.496[Calc], 2.496[Rep] Xtal Size = 0.100x0.150x0.200 mm # F000 = 1008.0[Calc], 1008.0[Rep] or F000' = 1013.39[Calc] # Reported T Limits: Tmin=0.612 Tmax=0.754 AbsCorr = MULTI-SCAN # Calculated T Limits: Tmin=0.670 Tmin'=0.578 Tmax=0.779 # Measured HKL: Reported 44180, Embedded 44217, <Mult> 8.7 # Reported Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489 , Th(max)= 74.948 # Obs in FCF Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489[ 5072], Th(max)= 74.948 # Calculated Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9782[ 5117], Ratio=1.85/0.97 # Reported Rho(min) = -0.31, Rho(max) = 0.22 e/Ang**3 (From CIF) # Calculated Rho(min) = -0.28, Rho(max) = 0.21 e/Ang**3 (From CIF+FCF data) # w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.1999P], P=(Fo^2^+2Fc^2^)/3 # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051 (From CIF+FCF data) # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051 (From FCF data only) # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051, Npar= 600, Flack 0.013(9) # Number Bijvoet Pairs = 4417 ( 95%), 4178 Selected for: Parsons 0.020(4) # P2(tr) 1.000, P3(tr) 1.000, P3(tw) 0.000, Student-T Nu = 30, Hooft 0.013(2) #=============================================================================== # For Documentation:https://www.platonsoft.nl/CIF-VALIDATION.pdf #=============================================================================== # * #=============================================================================== #>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<< #=============================================================================== Format: alert-number_ALERT_alert-type_alert-level text 911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 23 Report #=============================================================================== 007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report 069_ALERT_1_G Atom Label Without Numerical Part .............. Cl Do ! 069_ALERT_1_G Atom Label Without Numerical Part .............. H Do ! 720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 113 Note 791_ALERT_4_G Model has Chirality at C012 (Sohnke SpGr) S Verify 791_ALERT_4_G Model has Chirality at C01E (Sohnke SpGr) S Verify 910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note 912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 22 Note 913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note 933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 4 Note 978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 15 Info #=============================================================================== ALERT_Level and ALERT_Type Summary ================================== 1 ALERT_Level_C = Check. Ensure it is Not caused by an Omission or Oversight 11 ALERT_Level_G = General Info/Check that it is not Something Unexpected 2 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data. 2 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient. 3 ALERT_Type_3 Indicator that the Structure Quality may be Low. 4 ALERT_Type_4 Improvement, Methodology, Query or Suggestion. 1 ALERT_Type_5 Informative Message, Check. #=============================================================================== 0 Missing Experimental Info Issue(s) (Out of 65 Tests) - 100 % Satisfied 0 Experimental Data Related Issue(s) (Out of 35 Tests) - 100 % Satisfied 3 Structural Model Related Issue(s) (Out of 144 Tests) - 98 % Satisfied 9 Unresolved or to be Checked Issue(s) (Out of 277 Tests) - 97 % Satisfied # * |
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4楼2023-07-26 07:13:08
HDJ_Tokyo
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#=============================================================================== # PLATON/CHECK-(110423) versus check.def version 221222, Entry: cu_0510_8_0m # Data: cu_0510_8_0m.cif - Type: CIF Bond Precision C-C = 0.0033 A # Refl: cu_0510_8_0m.fcf - Type: LIST4 Temp = 150 K # Audit:OLEX2 1.5 (COMPILED 2022.04.07 SVN.RCA3783A0 FOR OLEXSYS, GUI SVN.R6498) # Refin:SHELXL 2019/2 (SHELDRICK, 2015) # X-ray CuKa R(int) = 0.039, wR2/R(int) = 1.7, Nref/Npar = 8.3 # Cell 9.0327(1) 13.0451(2) 20.1701(3) 90 91.879(1) 90 # Wavelength 1.54178 Volume Reported 2375.41(6) Calculated 2375.42(6) # SpaceGroup from Symmetry P 21 Hall: P 2yb monoclinic # Reported P 1 21 1 P 2yb monoclinic # MoietyFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # SumFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # Mr = 480.99[Calc], 480.99[Rep] Volume/NonHatoms = 18 Ang**3 # Dx,gcm-3 = 1.345[Calc], 1.345[Rep] # Z = 4[Calc], 4[Rep] # Mu (mm-1) = 2.496[Calc], 2.496[Rep] Xtal Size = 0.100x0.150x0.200 mm # F000 = 1008.0[Calc], 1008.0[Rep] or F000' = 1013.39[Calc] # Reported T Limits: Tmin=0.612 Tmax=0.754 AbsCorr = MULTI-SCAN # Calculated T Limits: Tmin=0.670 Tmin'=0.578 Tmax=0.779 # Measured HKL: Reported 44180, Embedded 44217, <Mult> 8.7 # Reported Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489 , Th(max)= 74.948 # Obs in FCF Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489[ 5072], Th(max)= 74.948 # Calculated Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9782[ 5117], Ratio=1.85/0.97 # Reported Rho(min) = -0.31, Rho(max) = 0.21 e/Ang**3 (From CIF) # Calculated Rho(min) = -0.28, Rho(max) = 0.20 e/Ang**3 (From CIF+FCF data) # w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.2069P], P=(Fo^2^+2Fc^2^)/3 # R= 0.0260( 9246), wR2= 0.0654( 9489), S = 1.050 (From CIF+FCF data) # R= 0.0260( 9246), wR2= 0.0654( 9489), S = 1.050 (From FCF data only) # R= 0.0260( 9247), wR2= 0.0654( 9489), S = 1.050, Npar= 608, Flack 0.013(9) # Number Bijvoet Pairs = 4417 ( 95%), 4178 Selected for: Parsons 0.019(4) # P2(tr) 1.000, P3(tr) 1.000, P3(tw) 0.000, Student-T Nu = 29, Hooft 0.013(2) #=============================================================================== # For Documentation:https://www.platonsoft.nl/CIF-VALIDATION.pdf #=============================================================================== # * #=============================================================================== #>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<< #=============================================================================== Format: alert-number_ALERT_alert-type_alert-level text 911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 23 Report #=============================================================================== 791_ALERT_4_G Model has Chirality at C2 (Sohnke SpGr) S Verify 791_ALERT_4_G Model has Chirality at C28 (Sohnke SpGr) S Verify 910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note 912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 22 Note 913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note 933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 4 Note 978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 17 Info #=============================================================================== ALERT_Level and ALERT_Type Summary ================================== 1 ALERT_Level_C = Check. Ensure it is Not caused by an Omission or Oversight 7 ALERT_Level_G = General Info/Check that it is not Something Unexpected 2 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient. 3 ALERT_Type_3 Indicator that the Structure Quality may be Low. 3 ALERT_Type_4 Improvement, Methodology, Query or Suggestion. #=============================================================================== 0 Missing Experimental Info Issue(s) (Out of 65 Tests) - 100 % Satisfied 0 Experimental Data Related Issue(s) (Out of 35 Tests) - 100 % Satisfied 2 Structural Model Related Issue(s) (Out of 144 Tests) - 99 % Satisfied 6 Unresolved or to be Checked Issue(s) (Out of 277 Tests) - 98 % Satisfied # * |
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5楼2023-07-26 07:19:16
mfdsrax2
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