(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, m880-m882 [ doi:10.1107/S1600536803019561 ]

(1,4,7,11,14,17-Hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I) nitrate

M. Fainerman-Melnikova, L. F. Lindoy, J. C. McMurtrie and W. N. Setzer

Online 11 September 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.050
wR factor = 0.123
Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2O    ...          ?       

Alert level C
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         O3       
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....         O3     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N2     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N1     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      30.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O5     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O6     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O7     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O8     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27     
            C1  -S1  -AG1 -S1   -125.90  0.20   1.555   1.555   1.555   5.655   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            C1  -S1  -AG1 -S1    125.89  0.17   6.555   1.555   1.555   5.655   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         41     
            C2  -S2  -AG1 -S2   -174.00100.00   1.555   1.555   1.555   5.655   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         42     
            C3  -S2  -AG1 -S2     84.00100.00   1.555   1.555   1.555   5.655   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         47     
            C6  -S3  -AG2 -S3    -54.10  0.20   1.555   1.555   1.555   5.656   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48     
            C6  -S3  -AG2 -S3     54.10  0.30   6.555   1.555   1.555   5.656   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         65     
            C7  -S4  -AG2 -S4   -168.00  8.00   1.555   1.555   1.555   5.656   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         66     
            C8  -S4  -AG2 -S4    -67.00  8.00   1.555   1.555   1.555   5.656   
PLAT731_ALERT_1_C Bond    Calc     0.91(5), Rep   0.912(19) ......       2.63 su-Rat
              O1   -H1O     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.89(4), Rep   0.889(19) ......       2.11 su-Rat
              O2   -H2O     1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      110(5), Rep      110(2) ......       2.50 su-Rat
              C10  -O2   -H2O     1.555   1.555   1.555                         
PLAT735_ALERT_1_C D-H     Calc     0.91(5), Rep   0.912(19) ......       2.63 su-Rat
              O1   -H1O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.91(5), Rep   0.912(19) ......       2.63 su-Rat
              O1   -H1O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(4), Rep   0.889(19) ......       2.11 su-Rat
              O2   -H2O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(4), Rep   0.889(19) ......       2.11 su-Rat
              O2   -H2O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(4), Rep   0.889(19) ......       2.11 su-Rat
              O2   -H2O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(4), Rep   0.889(19) ......       2.11 su-Rat
              O2   -H2O     1.555   1.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.16 Ratio 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              N O3                                                              

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

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