(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, m319-m320 [ doi:10.1107/S1600536806054560 ]

Tetrasodium(I) pentaoxalatodicerate(III) dihydrate

H. Lu, Y.-L. Fu, J.-Y. Yang and S. W. Ng

Online 6 January 2007

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.026
wR factor = 0.083
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.85(6), Rep   0.850(10) ......       6.00 su-Ra
              O1W  -H1      1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.85(6), Rep   0.850(10) ......       6.00 su-Ra
              O1W  -H2      1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.85(6), Rep   0.850(10) ......       6.00 su-Ra
              O1W  -H1      1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.85(6), Rep   0.850(10) ......       6.00 su-Ra
              O1W  -H2      1.555   1.555                                      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
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
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT213_ALERT_2_C Atom C3      has ADP max/min Ratio .............       3.10 oblat
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C1_e   ...       1.53 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C3     ...       1.55 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         77     
            O10 -NA1 -O7  -C4    -78.50  1.00   1.655   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         82     
            O10 -NA1 -O7  -CE1    97.20  0.80   1.655   1.555   1.555   1.555  
PLAT732_ALERT_1_C Angle   Calc      109(7), Rep   109.4(18) ......       3.89 su-Ra
              H1   -O1W  -H2      1.555   1.555   1.555                        
PLAT736_ALERT_1_C H...A   Calc     2.01(6), Rep     2.02(2) ......       3.00 su-Ra
              H1   -O3      1.555   3.665                                      

Alert level G
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
   4 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check