#=============================================================================== # PLATON/CHECK-(290216) versus check.def version of 160302 for Entry: I # Data: zs2057.cif - Type: CIF Bond Precision C-C = 0.0036 A # Refl: zs2057.fcf - Type: LIST4 Temp = 293 K # X-ray MoKa R(int) = 0.023, wR2/R(int) = 4.2, Nref/Npar = 18.2 # Cell 7.39342(16) 22.0666(5) 8.74653(19) 90 95.775(2) 90 # Wavelength 0.71073 Volume Reported 1419.73(5) Calculated 1419.73(5) # SpaceGroup from Symmetry P 21/c Hall: -P 2ybc monoclinic # Reported P 21/c -P 2ybc monoclinic # MoietyFormula C36 H28 Cu N2 O2 # Reported C36 H28 Cu N2 O2 # SumFormula C36 H28 Cu N2 O2 # Reported C36 H28 Cu N2 O2 # Mr = 584.15[Calc], 584.14[Rep] # Dx,gcm-3 = 1.367[Calc], 1.366[Rep] # Z = 2[Calc], 2[Rep] # Mu (mm-1) = 0.805[Calc], 0.805[Rep] # F000 = 606.0[Calc], 606.0[Rep] or F000' = 606.84[Calc] # Reported T Limits: Tmin=0.862 Tmax=0.896 AbsCorr = MULTI-SCAN # Calculated T Limits: Tmin=0.865 Tmin'=0.858 Tmax=0.893 Exti = 0.00000 # Reported Hmax= 9, Kmax= 27, Lmax= 10, Nref= 2882 , Th(max)= 26.370 # Obs in FCF Hmax= 9, Kmax= 27, Lmax= 10, Nref= 2882[ 2882], Th(max)= 26.370 # Calculated Hmax= 9, Kmax= 27, Lmax= 10, Nref= 2904 , Ratio = 0.992 # Reported Rho(min) = -1.04, Rho(max) = 0.56 e/Ang**3 (From CIF) # Calculated Rho(min) = -0.88, Rho(max) = 0.49 e/Ang**3 (From CIF+FCF data) # w=1/[sigma**2(Fo**2)+(0.0550P)**2], P=(Fo**2+2*Fc**2)/3 # R= 0.0374( 2058), wR2= 0.0984( 2882), S = 1.048 (From CIF+FCF data) # R= 0.0374( 2058), wR2= 0.0984( 2882), S = 1.048 (From FCF data only) # R= 0.0374( 2058), wR2= 0.0984( 2882), S = 1.048, Npar= 158 #=============================================================================== 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 906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.455 Check 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 18 Report #=============================================================================== 005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! 008_ALERT_5_G No _iucr_refine_reflections_details in the CIF Please Do ! 066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check 199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check 200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check 910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 3 Note 978_ALERT_2_G Number C-C Bonds with Positive Residual Density 7 Note #=============================================================================== ALERT_Level and ALERT_Type Summary ================================== 2 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 3 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data. 1 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. 2 ALERT_Type_5 Informative Message, Check. #=============================================================================== 2 Missing Experimental Info Issue(s) (Out of 58 Tests) - 97 % Satisfied 0 Experimental Data Related Issue(s) (Out of 28 Tests) - 100 % Satisfied 2 Structural Model Related Issue(s) (Out of 126 Tests) - 98 % Satisfied 4 Unresolved or to be Checked Issue(s) (Out of 246 Tests) - 98 % Satisfied #===============================================================================