(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, m841-m842 [ doi:10.1107/S1600536803019342 ]

Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate

S.-Y. Yang, L.-S. Long, R.-B. Huang, L.-S. Zheng and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.035
wR factor = 0.082
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.97       

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12     
            O3  -CO1 -N1  -C6    -66.30  0.80   2.667   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            O3  -CO1 -N1  -C7    103.00  0.80   2.667   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H3W1    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H3W1    1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.98(4), Rep   1.980(10) ......       4.00 su-Rat
              H2W2 -O1W     1.555   2.676                                       
PLAT736_ALERT_1_C H...A   Calc     1.89(4), Rep   1.890(10) ......       4.00 su-Rat
              H2W1 -O3W     1.555   1.455                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.11 Ratio 

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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