(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o1064-o1065 [ doi:10.1107/S1600536805008056 ]

Dibenzimidazo[2,1-a:2',1'-a']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-10,21-dione: trans form (I)

J. Mizuguchi

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.012 Å
R factor = 0.102
wR factor = 0.222
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         28 Perc.

Author Response: The single crystal of the needle was slightly curved and the crystallinity was rather poor.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91

Author Response: A two-dimensional detector(IP) was used together with Cu target as radiation.


Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.490     0.960
            Tmin' and Tmax expected:      0.716     0.960
            RR' =      0.684
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.68       
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

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               1831
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2034
           Completeness (_total/calc)             90.02%
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.102
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.106
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.90       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.49       
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?
PLAT333_ALERT_2_C Large Average Benzene C-C Dist.  C5     -C7_a          1.43 Ang.  

   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   8 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
  11 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion