(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1490-o1492 [ doi:10.1107/S1600536803019780 ]

4,8-Bis[(4-butylphenyl)amino]-1,5-naphthalenedione

J. Mizuguchi and H. Shiozaki

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.097
wR factor = 0.209
Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.88       

Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.566     0.988
            Tmin' and Tmax expected:      0.801     0.988
            RR' =      0.706
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           68.00
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               1885
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2163
           Completeness (_total/calc)             87.15%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.87       
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.70       

Alert level C
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl ....       P -1       
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?
PLAT156_ALERT_4_C Axial System Input Cell not Standard ...........          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C2       =       5.39 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C5_a     =       5.29 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C1_a     =       5.29 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

   1 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   7 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
   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion