(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m50 [ doi:10.1107/S1600536811053050 ]

Bis[1,1'-(1,3-phenylenedimethylene)di(1H-imidazol-3-ium)] -octamolybdate

X.-D. Wang, G.-F. Hou, Y.-H. Yu and J.-S. Gao

Online 14 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.026
wR factor = 0.057
Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mo1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         27      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo4    --  O11     ..        8.2 su   
PLAT432_ALERT_2_G Short Inter X...Y Contact  O2     ..  C14     ..       3.02 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O4     ..  C1      ..       2.94 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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