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Acta Cryst. (2013). E69, m296-m297
[ doi:10.1107/S1600536813011136 ]

{2,2'-[N,N'-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate acetonitrile 0.064-solvate

C. C. McLauchlan, D. S. Kissel, W. R. Arnold and A. W. Herlinger


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
Author Response: The occupancy of the solvate MeCN was allowed to vary. The final result is a fractional occupancy, which is creating problems for all calculated numerical values.
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
Author Response: The occupancy of the solvate MeCN was allowed to vary. The final result is a fractional occupancy, which is creating problems for all calculated numerical values.
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P2     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      

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:C19.13 H22.19 Co1 F6 N4.06 O4 Atom count from the _atom_site data: C19.12799 H22 Co1 F6 N4.064 O4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
Author Response: The occupancy of the solvate MeCN was allowed to vary. The final result is a fractional occupancy, which is creating problems for all calculated numerical values.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C19.13 H22.19 Co F6 N4.06 O4 P
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        153.04    153.02    0.02
           H        177.52    176.00    1.52
           Co         8.00      8.00    0.00
           F         48.00     48.00    0.00
           N         32.48     32.51   -0.03
           O         32.00     32.00    0.00
           P          8.00      8.00    0.00
Author Response: The occupancy of the solvate MeCN was allowed to vary. The final result is a fractional occupancy, which is creating problems for all calculated numerical values.
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
Author Response: The occupancy of the solvate MeCN was allowed to vary. The final result is a fractional occupancy, which is creating problems for all calculated numerical values.
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co2    --  N5      ..        5.3 su   
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of         C1S     
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................          3 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O3  -CO1 -O1  -C8    -53.50  1.90   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            O1  -CO1 -O3  -C19   -47.70  1.90   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            N4  -CO1 -N1  -C1     96.20  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            N4  -CO1 -N1  -C5    -74.90  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         23     
            N3  -CO1 -N2  -C9     38.80  1.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            N3  -CO1 -N2  -C7    164.10  1.50   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         33     
            N3  -CO1 -N2  -C6    -78.10  1.50   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         39     
            N2  -CO1 -N3  -C16   -85.40  1.50   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         44     
            N2  -CO1 -N3  -C12    85.80  1.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         49     
            N1  -CO1 -N4  -C11    22.20  1.20   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         54     
            N1  -CO1 -N4  -C17   -95.10  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         59     
            N1  -CO1 -N4  -C18   146.90  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        115     
            O7  -CO2 -O5  -C27   -51.50  1.70   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        120     
            O5  -CO2 -O7  -C38   -52.40  1.70   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        128     
            N8  -CO2 -N5  -C20    82.90  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        133     
            N8  -CO2 -N5  -C24   -86.50  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        138     
            N7  -CO2 -N6  -C26   150.90  0.90   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        143     
            N7  -CO2 -N6  -C28    26.30  1.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        148     
            N7  -CO2 -N6  -C25   -91.30  1.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        154     
            N6  -CO2 -N7  -C31    91.90  1.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        159     
            N6  -CO2 -N7  -C35   -77.60  1.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        162     
            N5  -CO2 -N8  -C30    39.80  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        167     
            N5  -CO2 -N8  -C36   -77.50  1.40   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        172     
            N5  -CO2 -N8  -C37   165.40  1.30   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          R      
Author Response: Verified
PLAT793_ALERT_4_G The Model has Chirality at N4      (Verify) ....          R      
Author Response: Verified
PLAT793_ALERT_4_G The Model has Chirality at N6      (Verify) ....          R      
Author Response: Verified
PLAT793_ALERT_4_G The Model has Chirality at N8      (Verify) ....          R      
Author Response: Verified
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          !
PLAT931_ALERT_5_G Check Twin Law ( 1 0 -1)[       ] Estimated BASF       0.09      

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 39 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 34 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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