(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, m316-m318 [ doi:10.1107/S1600536806054559 ]

Tetrasodium(I) pentaoxalatodilanthanate(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) = 0.007 Å
R factor = 0.025
wR factor = 0.080
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C1     -   C1_e   ...       1.57 Ang. 
PLAT731_ALERT_1_B Bond    Calc     0.85(5), Rep   0.850(10) ......       5.00 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(5), Rep   0.850(10) ......       5.00 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
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.95      
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C3     ...       1.56 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C4     -   C5     ...       1.53 Ang. 
PLAT732_ALERT_1_C Angle   Calc      110(6), Rep      109(2) ......       3.00 su-Ra
              H1   -O1W  -H2      1.555   1.555   1.555                        
PLAT736_ALERT_1_C H...A   Calc     1.98(5), Rep     1.97(2) ......       2.50 su-Ra
              H2   -O6      1.555   3.765                                      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.950
            Tmax scaled      0.588 Tmin scaled      0.430
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
   5 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  11 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check