(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3937 [ doi:10.1107/S1600536807041943 ]

4-{[6-(4,4'-Bipyridin-1-ium-1-yl)-2-(4-carboxyanilino)-1,3,5-triazin-2-yl]amino}benzoate monohydrate

J. Chen and Y. Ruan

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.052
wR factor = 0.161
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




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
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.78 mm   
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1181.00 Ang-3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4     ..  C1      ..       3.01 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check