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Acta Cryst. (2004). E60, m1144-m1146  [ doi:10.1107/S1600536804017039 ]

Bis[2,3-bis(4-chlorophenyl)propenoato-[kappa]2O:O']di-n-butyltin(IV)

Sadiq-ur-Rehman, H. V. Ly, S. Ali, A. Badshah and M. Parvez

Online 24 July 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....         C6
Author Response: Disordered n-Buty group. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H7'1
Author Response: Disordered C-atoms are responsible for this statement. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H7'2
Author Response: Disordered C-atoms are responsible for this statement. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H8'1
Author Response: Disordered C-atoms are responsible for this statement. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H8'2
Author Response: Disordered C-atoms are responsible for this statement. 
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H8'3
Author Response: Disordered C-atoms are responsible for this statement. 
PLAT411_ALERT_2_A Short Inter H...H Contact  H1A    ..  H8'2    ..       1.34 Ang.  
PLAT411_ALERT_2_A Short Inter H...H Contact  H3A    ..  H8'1    ..       1.18 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1     ..  C8'     ..       2.89 Ang.
Author Response: The primed atom is from the minor component of the disordered n-butyl group. It is possible that the free refinement of this group has allowed the group to refine so that is is close to other atoms. The occupancy of this minor component is only around 20% therefore the position of the minor component is determined less precisely than the major component. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C3     ..  C8'     ..       2.80 Ang.
Author Response: The primed atom is from the minor component of the disordered n-butyl group. It is possible that the free refinement of this group has allowed the group to refine so that is is close to other atoms. The occupancy of this minor component is only around 20% therefore the position of the minor component is determined less precisely than the major component. 

Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C7     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C7'     


Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.07 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.29 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Sn1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C15     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C21     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C30     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C36     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C3     -   C4     ...       1.40 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H17    ..  H8'3    ..       1.91 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          7       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C38.01 H36 Cl4 O4 Sn                                              


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

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

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