(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m688-m690 [ doi:10.1107/S1600536805007786 ]

Polymeric cobalt(II) diformate dimethylformamide 0.33-solvate

Y.-L. Fu, M. Ji, X.-L. Shen and S. W. Ng

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (O-C) = 0.004 Å
Disorder in solvent or counterion
R factor = 0.033
wR factor = 0.079
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.537     0.767
            Tmin' and Tmax expected:      0.692     0.764
            RR' =      0.773
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.33 Ratio 
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.76       
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O13     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C7'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.41       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      38.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O13    ..  C3      ..       2.98 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4     ..  C7'     ..       3.14 Ang.  

Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z   12
           From the CIF: _chemical_formula_sum  C3 H4.33 Co N0.33 O4.33
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         36.00     36.00    0.00
           H         51.96     52.00   -0.04
           Co        12.00     12.00    0.00
           N          3.96      4.00   -0.04
           O         51.96     52.00   -0.04

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion