(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o4045 [ doi:10.1107/S1600536807044169 ]

2-(4-Iodo-1-methyl-1H-pyrazol-3-yl)-pyridinium dichloroiodide

W. T. A. Harrison

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.027
wR factor = 0.069
Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         I2     
PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  Cl1     ..       3.53 Ang. 

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.942
            Tmax scaled      0.566 Tmin scaled      0.320
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
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 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