(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o179-o180 [ doi:10.1107/S1600536803029702 ]

4'-Methylazobenzene-2-sulfenyl cyanide

K. Sanjib, P. Kabita, P. Barman, D. Hazarika and S. K. Bhattacharjee

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.074
wR factor = 0.231
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N1     -   C1       =      11.27 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N2     -   C8       =      10.25 su    

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           70.10
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               2266
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2410
           Completeness (_total/calc)             94.02%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C7     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

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