Acta Cryst. (2012). E68, m88  [ doi:10.1107/S1600536811054596 ]

Bis(-pyridinium-2-carboxylato-²O:O')bis[triaqua(sulfato-O)manganese(II)]

H. A. Rasekh and B. Bahrami

Online 23 December 2011

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean (C-C) = 0.005 Å
• R factor = 0.028
• wR factor = 0.075
• Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......      0.955      

PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mn1     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         89      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          9      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          9      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          50 Perc.

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

   0 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
   9 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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