(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, m744-m745 [ doi:10.1107/S1600536811017247 ]

catena-Poly[[tribenzyltin(IV)]--(E)-3-phenylprop-2-enoato-²O:O']

K. M. Lo and S. W. Ng

Online 14 May 2011

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.008 Å
R factor = 0.042
wR factor = 0.087
Data-to-parameter ratio = 18.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group.      P21/c

Author Response: The h0l reflections that define a c-glide, though weak, are not systematically absent. Furthermore, the solution in the centric space group does not converge to a satisfactory R-index although the measurements are of high quality. Finally, the Flack parameter refines to 0.00(2) (there are other examples of incorrectly assigned space groups for which the Flack parameter also refined to zero but the present diffraction dataset has a large number of Friedel pairs).


Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....        100 PerFi

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.16 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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              22492
           Count of symmetry unique reflns        12168
           Completeness (_total/calc)            184.85%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured     10324
           Fraction of Friedel pairs measured     0.848
           Are heavy atom types Z>Si present        yes
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          4      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          4      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          4      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          4      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.02      

   1 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

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

catena-Poly[[tribenzyltin(IV)]--(E)-3-phenylprop-2-enoato-2O:O']

K. M. Lo and S. W. Ng

Key indicators

checkCIF/PLATON results

catena-Poly[[tribenzyltin(IV)]--(E)-3-phenylprop-2-enoato-²O:O']