Acta Cryst. (2005). E61, m1492-m1494  [ doi:10.1107/S1600536805020520 ]

Dichlorobis[2-(3,5-dimethylpyrazolyl-1-carbonyl)furan]palladium(II) bis[aquatris(pentafluorophenyl)boron] dihydrate dichloromethane disolvate

I. A. Guzei, S. O. Ojwach and J. Darkwa

Online 9 July 2005

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.003 Å
Some non-H atoms missing
• R factor = 0.030
• wR factor = 0.085
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    1
           From the CIF: _chemical_formula_weight          1823.60
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   56.00  672.62
           H         1.01   28.00   28.22
           N        14.01    4.00   56.03
           O        16.00    8.00  127.99
           F        19.00   30.00  569.94
           Pd      106.42    1.00  106.42
           Cl       35.45    2.00   70.91
           B        10.81    2.00   21.62
           Calculated formula weight             1653.75

PLAT043_ALERT_1_A Check Reported Molecular Weight ................    1823.60       

PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............          ?

PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      24.82 Perc. 

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     281.00 A   3  

Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O4     -   H6     ...          ?       

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)...          ?
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O3     
PLAT432_ALERT_2_C Short Inter X...Y Contact  F10    ..  C15     ..       2.96 Ang.  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C58 H32 B2 Cl6 F30 N4 O8 Pd
            Atom count from _chemical_formula_moiety:C58 H32 B2 Cl6 F30 N4 O6.4
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:C58 H32 B2 Cl6 F30 N4 O8 Pd1
            Atom count from the _atom_site data:  C56 H28 B2 Cl2 F30 N4 O8 Pd1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C58 H32 B2 Cl6 F30 N4 O8 Pd
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         58.00     56.00    2.00
           H         32.00     28.00    4.00
           B          2.00      2.00    0.00
           Cl         6.00      2.00    4.00
           F         30.00     30.00    0.00
           N          4.00      4.00    0.00
           O          8.00      8.00    0.00
           Pd         1.00      1.00    0.00

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

   9 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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