Acta Cryst. (2010). E66, m525-m526  [ doi:10.1107/S1600536810013188 ]

Poly[aqua(-pyrazine-2-carboxylato-³N,O:O)(-pyrazine-2-carboxylato-³N,O:O')lead(II)]

W. Starosta and J. Leciejewicz

Online 17 April 2010

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.018 Å
• R factor = 0.058
• wR factor = 0.163
• Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      6.450
            Test value =      6.150
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       6.45 eA-3 
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         18      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C22    -   C27    ...       1.53 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         87      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.58 eA-3 
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.53 eA-3 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        200 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.84(8), Rep     0.84(2) ......       4.00 su-Ra
              O1   -H1      1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc     106(11), Rep      106(3) ......       3.67 su-Ra
              H1   -O1   -H2      1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.84(8), Rep     0.84(2) ......       4.00 su-Ra
              O1   -H1      1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(8), Rep     0.84(2) ......       4.00 su-Ra
              O1   -H1      1.555   1.555                                      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         80      

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.12      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5      
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
  16 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   8 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
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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