(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5144-o5145 [ doi:10.1107/S1600536806042644 ]

Diethyl 2,6-diisopropyl-4,8-dioxoperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate

Y.-T. Li and J. Li

Online 25 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.064
wR factor = 0.197
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C14     

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.625
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.02      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.62 e/A   
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.79 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        O6'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.00 Deg. 
              C11' -C10  -H10B    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.10 Deg. 
              C11  -C10  -H10C    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.70 Deg. 
              H10A -C10  -H10D    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.40 Deg. 
              C10  -C11  -H10C    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.50 Deg. 
              O6   -C13  -O6'     1.555   1.555   1.555                        

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check