Acta Cryst. (2012). E68, m303  [ doi:10.1107/S1600536812006149 ]

catena-Poly[[diiodidomercury(II)]-₂-2-aminopyrazine-²N¹:N⁴]

S. A. Shirvan, M. R. Asghariganjeh, M. Aghajeri, S. Haydari Dezfuli and F. Hossini

Online 17 February 2012

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.020 Å
• Disorder in main residue
• R factor = 0.083
• wR factor = 0.224
• Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density       2.74 eA-3 
PLAT972_ALERT_2_B Large Calcd. Non-Metal Negative Residual Density      -2.54 eA-3 
PLAT973_ALERT_2_B Large Calcd. Positive Residual Density on    Hg1       1.75 eA-3 

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.173
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.173      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.962      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0200 Ang  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C2_b   ...       1.38 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor      *N2     -  *H2B    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor      *N2     -  *H2C    ...          ?      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         37      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          7      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          2      
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      17.98      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.82 eA-3 
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.68 eA-3 
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.63 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -2.07 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -2.06 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.98 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.91 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.90 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.68 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.60 eA-3 
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.58 eA-3 

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT006_ALERT_5_G Note: Extinction Parameter Refined  =  0.0150             !     
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          3      
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.14      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      17.09      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         10 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  19 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   5 ALERT type 5 Informative message, check

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