(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2003-o2004 [ doi:10.1107/S1600536805017162 ]

1,3:4,6-Bis(1,4-diphenylethynyl-2,3-xylylene)tetrahydro-3a,6a-bis(ethoxycarbonyl)imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, a molecular clip based on di(ethoxycarbonyl)glycoluril

N.-F. She, H.-Z. Guo and A.-X. Wu

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.005 Å
R factor = 0.062
wR factor = 0.174
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.03 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.41 Ratio 
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C4     

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.083
            Value of mu given      =     0.080
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.09       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C1     -C6            1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C28    -   C29    ...       1.42 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C6     -   C7     ...       1.45 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C8     -   C9     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C12    -   C15    ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C16    -   C17    ...       1.43 Ang.  

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  11 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
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion