(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1007-o1009 [ doi:10.1107/S1600536805007373 ]

A quasi-planar polyaromatic compound containing an azo and a Schiff base linkage

R. J. Butcher, T. S. Basu Baul, K. S. Singh and F. E. Smith

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.076
wR factor = 0.216
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.85(7), Rep   0.852(10) ......       7.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.85(7), Rep   0.852(10) ......       7.00 su-Rat
              O1W  -H1#     1.555   1.555                                       

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT736_ALERT_1_C H...A   Calc     2.05(7), Rep     2.05(3) ......       2.33 su-Rat
              H1#  -O1      1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion