(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o365 [ doi:10.1107/S1600536809002086 ]

3,3'-(p-Phenylenedimethylene)diimidazol-1-ium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate

Y.-L. Peng and L.-H. Jia

Online 23 January 2009

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.004 Å
R factor = 0.050
wR factor = 0.142
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   292.000
            Value of melting point given =     0.000
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C14 H16 N4

Author Response: In order to better manifest the hydrogen-bonding between the dication and anion, the centre gravity of the dication were placed outside of the unit cell.


Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          4      

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check