(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o102-o103 [ doi:10.1107/S1600536810051196 ]

2,9-Dimethyl-7-phenyl-N-(4-methylphenyl)dibenzo[b,h][1,6]naphthyridin-6-amine

K. N. Vennila, M. Manoj, K. Prabha, K. J. R. Prasad and D. Velmurugan

Online 11 December 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.132
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5296

Author Response: The crystal was poorly diffracting at higher Bragg angles. The repetition of the experiment with changed specimen did not improve the situation.It was difficult to obtain the crystals and this was the best dataset available for this compound.

PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..      22.11 Deg.

Author Response: The crystal was poorly diffracting at higher Bragg angles. The compound yield was very less and this was the best dataset available for this compound from the good crystal among the ones crystallized.


Alert level B
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5296
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.4774
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.48      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3     ...          ?      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.530          4      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still       50.20 Perc.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   2 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
   9 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check