(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2010). E66, m522 [ doi:10.1107/S160053681001319X ]

Bis{1-[2-(diphenylphosphino)ethyl]-3-ethylimidazol-2-ylidene}palladium(II) bis(hexafluoridophosphate) acetonitrile 2.85-solvate

A. A. Aziza, U. Flörke, H. Egold and G. Henkel

Online 14 April 2010

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.047
wR factor = 0.129
Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     221.00 A   3

Author Response: One severely disordered CH~3~CN solvent molecule was treated with the PLATON/SQUEEZE facility. Sum formula and other parameters have been adjusted accordingly.

PLAT920_ALERT_1_A Theta(Max)  in CIF and FCF Differ by ...........       1.18 Deg.

Author Response: CIF and FCF both originate from the last SHELXL cycle. Cause for difference unknown.

PLAT923_ALERT_1_A S    values in the CIF and FCF Differ by .......      -0.08

Author Response: CIF and FCF both originate from the last SHELXL cycle. Differences may be due to a different weighting scheme between SHELX and PLATON


Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C302   ..  C302    ..       3.07 Ang. 
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      
PLAT922_ALERT_1_B wR2 * 100.0 in the CIF and FCF Differ by .......      -1.24      
PLAT926_ALERT_1_B Reported and Calculated   R1 * 100.0 Differ by .      -1.03      
PLAT927_ALERT_1_B Reported and Calculated  wR2 * 100.0 Differ by .      -4.61      
PLAT928_ALERT_1_B Reported and Calculated    S value   Differ by .      -0.35      

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight          1130.45
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   41.70  500.91
           H         1.01   47.56   47.94
           F        19.00   12.00  227.98
           N        14.01    5.85   81.97
           P        30.97    4.00  123.90
           Pd      106.42    1.00  106.42
           Calculated formula weight             1089.10
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.10 Ratio
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         67      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       2.14 eA-3 
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.80 eA-3 
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.70 eA-3 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1130.45      
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P10     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P20     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C201     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C301     
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        195      
PLAT921_ALERT_1_C R1  * 100.0 in the CIF and FCF Differ by .......      -0.27      
PLAT925_ALERT_1_C The Reported and Calculated Rho(max) Differ by .       1.24 eA-3 

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:C43.72 H50.58 F12 N6.86 P4 Pd1
            Atom count from the _atom_site data:  C41.70400 H47.55600 F12 N5.852
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    2
           From the CIF: _chemical_formula_sum  C43.72 H50.58 F12 N6.86 P4 Pd
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         87.44     83.41    4.03
           H        101.16     95.11    6.05
           F         24.00     24.00    0.00
           N         13.72     11.70    2.02
           P          8.00      8.00    0.00
           Pd         2.00      2.00    0.00
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      13.00 Perc.

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

  15 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
   3 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check