(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2010). E66, m1288 [ doi:10.1107/S1600536810033477 ]

4-(4-Pyridyl)pyridinium pentaaqua(pyridazine-4,5-dicarboxylato)praseodymate(III)

Z.-Q. Zhang, X.-D. Xue, B.-X. Yao, X. Ji and H.-J. Jiang

Online 25 September 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.023
wR factor = 0.052
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.90      
PLAT222_ALERT_3_C Large Non-Solvent    H     Uiso(max)/Uso(min) ...       4.52 Rati
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Pr1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.30      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C5     ...       1.53 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C6     ...       1.53 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.34
           From the CIF: _reflns_number_total               2358
           Count of symmetry unique reflns         1377
           Completeness (_total/calc)            171.24%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       981
           Fraction of Friedel pairs measured     0.712
           Are heavy atom types Z>Si present        yes
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Pr1    --  O1      ..       8.18 su   
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check