(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, o4872-o4873 [ doi:10.1107/S1600536806040256 ]

Diethyl 5,10-dihydro-6-phenylethynyl-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate

Y.-F. Chen and Y.-F. Cui

Online 7 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.146
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O13     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C53     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C53'     

Alert level C
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.07 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.74 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.65 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C48     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C52     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C49    -   C50    ...       1.36 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C34    -   C35    ...       1.44 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C36    -   C37    ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C6     -   C7     ...       1.44 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C8     -   C9     ...       1.44 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            C1  -C6  -C7  -C8      3.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10     
            C5  -C6  -C7  -C8     15.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            C6  -C7  -C8  -C9     16.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12     
            C7  -C8  -C9  -C10    32.00  9.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13     
            C7  -C8  -C9  -C13  -149.00  9.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         61     
            C29 -C34 -C35 -C36    41.00 16.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         62     
            C33 -C34 -C35 -C36  -141.00 15.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         63     
            C34 -C35 -C36 -C37   109.00 16.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         64     
            C35 -C36 -C37 -C38    45.00  8.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         65     
            C35 -C36 -C37 -C42  -134.00  8.00   1.555   1.555   1.555   1.555  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg. 
              C53  -O13  -C53'    1.555   1.555   1.555                        

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.28
           From the CIF: _reflns_number_total               6494
           Count of symmetry unique reflns         6578
           Completeness (_total/calc)             98.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
  11 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check