(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2794-m2795 [ doi:10.1107/S1600536806038141 ]

catena-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)samarium(II)]--pyridine-2,6-dicarboxylato] tetrahydrate]

Y. Liu, J.-M. Dou, D.-Q. Wang, X.-X. Zhang and L. Zhou

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.032
wR factor = 0.095
Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.30 Ratio
PLAT420_ALERT_2_B D-H Without Acceptor       O104   -   H4C    ...          ?      

Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.100
            Additional refinement cycles may be required.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.10      
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.51 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT245_ALERT_2_C U(iso) H1C     Smaller than U(eq) O101    by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H1D     Smaller than U(eq) O101    by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H4C     Smaller than U(eq) O104    by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H4D     Smaller than U(eq) O104    by ...       0.01 AngSq
PLAT731_ALERT_1_C Bond    Calc     0.90(7), Rep     0.90(3) ......       2.33 su-Ra
              O1   -H7C     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.88(7), Rep     0.88(3) ......       2.33 su-Ra
              O9   -H9B     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.82(7), Rep     0.82(3) ......       2.33 su-Ra
              O10  -H10C    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(7), Rep     0.85(3) ......       2.33 su-Ra
              O103 -H3C     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.86(7), Rep     0.86(3) ......       2.33 su-Ra
              O103 -H3D     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.82(7), Rep     0.82(3) ......       2.33 su-Ra
              O10  -H10C    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.90(7), Rep     0.90(3) ......       2.33 su-Ra
              O1   -H7C     1.555   1.555                                      

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check