(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3576-m3577 [ doi:10.1107/S1600536806049889 ]

Dichlorohexakis(diphenylphosphinoxy)bis(hydroxydiphenylphosphine)tetralithium(I)dizinc(II) toluene tetrasolvate

F. Dornhaus and M. Bolte

Online 30 November 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.009 Å
H-atom completeness 99%
Disorder in main residue
R factor = 0.065
wR factor = 0.189
Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.55 Ratio

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.70 Ratio

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.

PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C76

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.

PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C82

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.


Alert level B
PLAT223_ALERT_4_B Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       4.38 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C81

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         P4     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C75     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C84     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        P4'     
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       5.39      
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C81    -C86           1.35 Ang. 

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)...          ?
PLAT213_ALERT_2_C Atom C76     has ADP max/min Ratio .............       3.40 prola
PLAT213_ALERT_2_C Atom C82     has ADP max/min Ratio .............       4.00 prola
PLAT213_ALERT_2_C Atom C83     has ADP max/min Ratio .............       3.20 prola
PLAT214_ALERT_2_C Atom C104    (Anion/Solvent) ADP max/min Ratio         4.20 prola
PLAT214_ALERT_2_C Atom C107    (Anion/Solvent) ADP max/min Ratio         4.60 prola
PLAT221_ALERT_4_C Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       3.78 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C73

Author Response: The atom belongs to a phenyl ring which is bonded to a disordered P atom.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C72     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C86     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C104     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C204     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C101     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C102     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C105     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C202     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C206     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C71    -   C72    ...       1.37 Ang. 
PLAT731_ALERT_1_C Bond    Calc   1.453(15), Rep    1.454(7) ......       2.14 su-Ra
              C101 -C107    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc   1.370(17), Rep    1.371(8) ......       2.12 su-Ra
              C103 -C104    1.555   1.555                                      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.18 Deg. 
              P4'  -C71  -P4      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.15 Deg. 
              P4   -C81  -P4'     1.555   1.555   1.555                        

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:C124 H114 Cl2 Li4 O8 P8 Zn2
            Atom count from the _atom_site data:  C124 H112 Cl2 Li4 O8 P8 Zn2
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  C124 H114 Cl2 Li4 O8 P8 Zn2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        248.00    248.00    0.00
           H        228.00    224.00    4.00
           Cl         4.00      4.00    0.00
           Li         8.00      8.00    0.00
           O         16.00     16.00    0.00
           P         16.00     16.00    0.00
           Zn         4.00      4.00    0.00

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  22 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
   9 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check