Acta Cryst. (2010). E66, m695-m696  [ doi:10.1107/S1600536810018398 ]

Poly[[aquadi-₃-malonato-hexaphenylditin(IV)] acetone solvate]

Y. F. Win, S. G. Teoh, M. R. Vikneswaran, J. H. Goh and H.-K. Fun

Online 22 May 2010

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.012 Å
• R factor = 0.051
• wR factor = 0.103
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H2W1   ...          ?      

Alert level C
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          4      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.92 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     --  C5      ..       6.12 su   
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C41     
PLAT731_ALERT_1_C Bond    Calc     1.19(4), Rep   1.189(10) ......       4.00 su-Ra
              O5   -C41     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.50(3), Rep   1.498(10) ......       3.00 su-Ra
              C40  -C41     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.51(3), Rep   1.507(10) ......       3.00 su-Ra
              C41  -C42     1.555   1.555                                      

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           27.50
           From the CIF: _reflns_number_total               8900
           Count of symmetry unique reflns         4640
           Completeness (_total/calc)            191.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4260
           Fraction of Friedel pairs measured     0.918
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      93.84      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ..           3      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C40     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      

   0 ALERT level A = In general: serious problem
   1 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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