(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o702 [ doi:10.1107/S1600536810006537 ]

Bis(oxonium) tetrakis(o-toluidinium) cyclohexaphosphate

H. Marouani, M. Rzaigui and S. S. Al-Deyab

Online 27 February 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.052
wR factor = 0.114
Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       6.08
            Cell volume su given      =       4.00
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P3     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O10     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ...          2 Units
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.863(10) ......       4.00 su-Ra
              O10  -H210    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.863(10) ......       4.00 su-Ra
              O10  -H210    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.69(4), Rep   1.688(10) ......       4.00 su-Ra
              H210 -O2      1.555   2.656                                      
PLAT736_ALERT_1_C H...A   Calc     1.67(3), Rep   1.668(12) ......       2.50 su-Ra
              H310 -O6      1.555   1.665                                      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   9 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
   3 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