(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o1066-o1067 [ doi:10.1107/S1600536805008068 ]

Dibenzimidazo[2,1-a:1',2'-b']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-6,11-dione: cis form (II)

J. Mizuguchi

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.007 Å
R factor = 0.083
wR factor = 0.196
Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: A two-dimentional detector (IP) was used together with Cu radiation for the collection of reflection data. Therefore, the completeness is rather low.


Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C19     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C22     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C5     

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           68.20
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               1969
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2107
           Completeness (_total/calc)             93.45%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.09       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      25.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

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

   0 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
   6 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion