Acta Cryst. (2006). E62, m939-m941  [ doi:10.1107/S1600536806011111 ]

Tetrakis(benzyldiphenylphosphine-P)tetra-₂-sulfido-dicopper(I)molybdenum(VI) tetrahydrate

Y.-Y. Niu, Y.-Q. Shu, R. Yang and S. W. Ng

Online 5 April 2006

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 90%
• Disorder in main residue
• R factor = 0.046
• wR factor = 0.148
• Data-to-parameter ratio = 27.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1W'   ..  O1W     ..       1.94 Ang.  

Alert level B
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     156.00 A   3  

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)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.16       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C13     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      22.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              O                                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              O                                                                 
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.02       

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:C76 H76 Cu2 Mo1 O4 P4 S4
            Atom count from the _atom_site data:  C76 H68 Cu2 Mo1 O4 P4 S4
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  C76 H76 Cu2 Mo O4 P4 S4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        152.00    152.00    0.00
           H        152.00    136.00   16.00
           Cu         4.00      4.00    0.00
           Mo         2.00      2.00    0.00
           O          8.00      8.00    0.00
           P          8.00      8.00    0.00
           S          8.00      8.00    0.00
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               4886
           Count of symmetry unique reflns         2576
           Completeness (_total/calc)            189.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2310
           Fraction of Friedel pairs measured     0.897
           Are heavy atom types Z>Si present        yes

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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