(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2558 [ doi:10.1107/S1600536811034982 ]

2,2'-Bipyrimidine-1,1'-diium bis(triiodide)-2,2'-bipyrimidine-water (1/2/2)

K. Ha

Online 3 September 2011

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.015 Å
R factor = 0.053
wR factor = 0.132
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            redbrown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.977      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0152 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         52      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         30      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      14.27      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 ALERT level G = General information/check it is not something unexpected

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