(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m354 [ doi:10.1107/S1600536812008781 ]

Di--chlorido-bis[aquachloridodimethyltin(IV)]-1,4,7,10,13-pentaoxacyclopentadecane (1/1)

M. M. Amini and S. W. Ng

Online 3 March 2012

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (Sn-O) = 0.003 Å
Disorder in main residue
R factor = 0.017
wR factor = 0.042
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1     ..  H4B     ..       1.93 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1     ..  H7A     ..       2.08 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1     ...          ?      

Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         17      
PLAT976_ALERT_2_C Negative Residual Density at 1.02A from O1W    .      -0.52 eA-3 

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         16      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................        100 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         43      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check