(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2187-o2188 [ doi:10.1107/S1600536805018775 ]

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

Y.-T. Li, Z. Wang, G. Yin and A.-X. Wu

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.072
wR factor = 0.204
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.60 Ratio 

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.759
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.76 e/A   3
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C23    -C28           1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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