Acta Cryst. (2008). E64, m269  [ doi:10.1107/S1600536807067311 ]

Bis[-bis(diphenylphosphino)methane-²P:P']bis[(4-toluenesulfonato-O)silver(I)] monohydrate

Z. Ma, J. Sun, B. Liu, M. Hu and Y. Xing

Online 4 January 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 97%
• Disorder in solvent or counterion
• R factor = 0.041
• wR factor = 0.131
• Data-to-parameter ratio = 18.6

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
            Percentage decrease in standards intensity.

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.03 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O6     

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
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)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.21 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ag1    -   O6      ..       6.60 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ag2    -   O3      ..       5.71 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C61     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C81     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O7'     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C99     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              O2                                                               

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C64 H60 Ag2 O7 P4 S2
            Atom count from the _atom_site data:  C64 H58 Ag2 O7 P4 S2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C64 H60 Ag2 O7 P4 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        128.00    128.00    0.00
           H        120.00    116.00    4.00
           Ag         4.00      4.00    0.00
           O         14.00     14.00    0.00
           P          8.00      8.00    0.00
           S          4.00      4.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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