(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1529-o1531 [ doi:10.1107/S1600536806009767 ]

Bis{4-[(4-pyridyl)ethenyl]pyridinium} 4-sulfonatobenzoate trihydrate

L.-P. Zhang and L.-G. Zhu

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.160
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         S1     

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O5      has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom O5'     has ADP max/min Ratio .............       3.20 prolat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.18       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.43       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C    ..  O4      ..       2.62 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C12 H11 N2                                                        

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 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
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion