(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2009). E65, m795-m796 [ doi:10.1107/S1600536809022661 ]

(N⁴-n-Butylpyridine-4-carbothioamide-N⁴)chloridobis(dimethylglyoximato-²N,N')cobalt(III) hemihydrate

C. Revathi, A. Dayalan and K. SethuSankar

Online 20 June 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
H-atom completeness 97%
Disorder in solvent or counterion
R factor = 0.053
wR factor = 0.168
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O3     --  H2      ..       1.39 Ang.

Author Response: The hydrogens atoms positions were refined and tend towards the midpoint of the donor and acceptor atoms in this type of compound.

PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O4     --  H1      ..       1.32 Ang.

Author Response: The hydrogens atoms positions were refined and tend towards the midpoint of the donor and acceptor atoms in this type of compound.

PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O5     --  H8      ..       1.34 Ang.

Author Response: The hydrogens atoms positions were refined and tend towards the midpoint of the donor and acceptor atoms in this type of compound.


Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.88 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O9'     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        <O9     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.41 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

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:C18 H28 Cl1 Co1 N6 O4.5 S1
            Atom count from the _atom_site data:  C18 H27 Cl1 Co1 N6 O4.5 S1
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    8
           From the CIF: _chemical_formula_sum  C18 H28 Cl Co N6 O4.50 S
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        144.00    144.00    0.00
           H        224.00    216.00    8.00
           Cl         8.00      8.00    0.00
           Co         8.00      8.00    0.00
           N         48.00     48.00    0.00
           O         36.00     36.00    0.00
           S          8.00      8.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.97      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT302_ALERT_4_G Note Anion/Solvent Disorder ....................      50.00 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         89     
            C3  -N3  -CO1 -N1    104.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         90     
            O3  -N3  -CO1 -N1    -72.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        101     
            C4  -N4  -CO1 -N2    -73.00 15.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        102     
            O4  -N4  -CO1 -N2    106.00 15.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        107     
            C1  -N1  -CO1 -N3     76.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        108     
            O1  -N1  -CO1 -N3   -105.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        119     
            C2  -N2  -CO1 -N4   -105.00 15.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        120     
            O2  -N2  -CO1 -N4     74.00 15.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        135     
            C9  -N5  -CO1 -CL1  -122.00 10.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        136     
            C13 -N5  -CO1 -CL1    59.00 10.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        139     
            C19 -N7  -CO2 -N9     18.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        140     
            O5  -N7  -CO2 -N9     -2.00 14.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        151     
            C20 -N8  -CO2 -N10   121.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        152     
            O6  -N8  -CO2 -N10   -57.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        157     
            C21 -N9  -CO2 -N7     -3.00 14.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        158     
            O7  -N9  -CO2 -N7     18.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        169     
            C22 -N10 -CO2 -N8     63.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        170     
            O8  -N10 -CO2 -N8   -115.00  5.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        185     
            C27 -N11 -CO2 -CL2   127.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        186     
            C31 -N11 -CO2 -CL2   -52.00  4.00   1.555   1.555   1.555   1.555  

   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
  29 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
  23 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

(N4-n-Butylpyridine-4-carbothioamide-N4)chloridobis(dimethylglyoximato-2N,N')cobalt(III) hemihydrate

C. Revathi, A. Dayalan and K. SethuSankar

Key indicators

checkCIF/PLATON results

(N⁴-n-Butylpyridine-4-carbothioamide-N⁴)chloridobis(dimethylglyoximato-²N,N')cobalt(III) hemihydrate