(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m61 [ doi:10.1107/S160053681105330X ]

Aquacyanido{6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) acetonitrile hemisolvate

Y. Lin, G.-F. Hou, G.-M. Li and P.-F. Yan

Online 17 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.049
wR factor = 0.158
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          3      

Alert level C
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
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         20      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         58      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          3      
PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S .      20.79      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.03000 Deg. 
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 ...................        100 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  N3     ..  C24     ..       2.85 Ang. 
PLAT432_ALERT_2_G Short Inter X...Y Contact  N3     ..  C25     ..       2.92 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         16      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

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