#===============================================================================
# PLATON/CHECK-(230517) versus check.def version of 170504 for Entry: gore001   
# Data: gore001.cif - Type: CIF                  Bond Precision   C-C = 0.0074 A
# Refl: gore001.fcf - Type: LIST4                                   Temp = 100 K
# Audit:OLEX2 1.3 (COMPILED 2020.12.01 SVN.R5F60950 FOR OLEXSYS, GUI SVN.R6272) 
# Refin:SHELXL 2017/1 (SHELDRICK, 2015)
# X-ray CuKa              R(int) = 0.041,  wR2/R(int) =  3.7,  Nref/Npar =   8.3
# Cell   5.3119(4) 18.1819(14)   6.2695(5)           90    98.887(2)          90
# Wavelength 1.54178    Volume Reported     598.24(8)   Calculated     598.24(8)
# SpaceGroup from Symmetry P 21       Hall: P 2yb                monoclinic
#                 Reported P 1 21 1         P 2yb                monoclinic
# MoietyFormula C10 H17 N O3 S
#      Reported C10 H17 N O3 S
#    SumFormula C10 H17 N O3 S
#      Reported C10 H17 N O3 S
# Mr        =    231.31[Calc],    231.30[Rep]            Volume/NonHatoms = 19.9
# Dx,gcm-3  =     1.284[Calc],     1.284[Rep]  
# Z         =         2[Calc],         2[Rep]  
# Mu (mm-1) =     2.329[Calc],     2.329[Rep]  Xtal Size =  0.160x0.318x0.382 mm
# F000      =     248.0[Calc],     248.0[Rep]  or F000' =    249.36[Calc]
# Reported   T Limits: Tmin=0.574              Tmax=0.754  AbsCorr = MULTI-SCAN
# Calculated T Limits: Tmin=0.432 Tmin'=0.391  Tmax=0.689  Exti    =     0.03600
# Reported   Hmax=  6, Kmax= 22, Lmax=  7, Nref=   2210        , Th(max)= 72.022
# Obs in FCF Hmax=  6, Kmax= 22, Lmax=  7, Nref=   2210[  1206], Th(max)= 72.022
# Calculated Hmax=  6, Kmax= 22, Lmax=  7, Nref=   2360[  1219], Ratio=1.81/0.94
# Reported   Rho(min) = -0.34, Rho(max) =  0.48 e/Ang**3 (From CIF)
# Calculated Rho(min) = -0.35, Rho(max) =  0.46 e/Ang**3 (From CIF+FCF data)
# w=1/[sigma**2(Fo**2)+(0.0813P)**2+  0.6412P], P=(Fo**2+2*Fc**2)/3
# R= 0.0545(  2204), wR2= 0.1525(  2210), S = 1.178      (From CIF+FCF data)
# R= 0.0545(  2204), wR2= 0.1524(  2210), S = 1.177      (From FCF data only)
# R= 0.0545(  2204), wR2= 0.1524(  2210), S = 1.177, Npar=  145, Flack   0.01(2)
# Number Bijvoet Pairs = 1004 ( 88%),       991 Selected for:  Parsons  0.024(6)
# P2(tr) 1.000, P3(tr) 1.000, P3(tw) 0.000, Student-T Nu =   6,  Hooft-0.015(18)
#===============================================================================
For Documentation: http://http://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

340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00743 Ang.  
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9 Report
915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage         88 %     
978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info  
#===============================================================================
791_ALERT_4_G The Model has Chirality at C2      (Chiral SPGR)          R 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          4 Note  
933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          4 Note  
961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check
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               ALERT_Level and ALERT_Type Summary
               ==================================
  4 ALERT_Level_C = Check. Ensure it is Not caused by an Omission or Oversight
  5 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.
  4 ALERT_Type_3 Indicator that the Structure Quality may be Low.             
  2 ALERT_Type_4 Improvement, Methodology, Query or Suggestion.               
  1 ALERT_Type_5 Informative Message, Check.                                  
#===============================================================================

   0 Missing  Experimental  Info Issue(s) (Out of  59 Tests) -  100 % Satisfied
   0 Experimental  Data  Related Issue(s) (Out of  28 Tests) -  100 % Satisfied
   3 Structural  Model   Related Issue(s) (Out of 127 Tests) -   98 % Satisfied
   6 Unresolved or to be Checked Issue(s) (Out of 255 Tests) -   98 % Satisfied

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