(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1900-o1901 [ doi:10.1107/S1600536804023256 ]

Bis(3-picolinium) chloranilate dihydrate

H. Ishida

Key indicators

Single-crystal X-ray study
T = 301 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.104
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

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 ............       2.00 Ratio 
PLAT333_ALERT_2_C Large Average Benzene C-C Dist.  C1     -C3_a          1.44 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C3_a   ...       1.54 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C6 H8 N                                                           

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

   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion