Acta Cryst. (2005). E61, m1422-m1424  [ doi:10.1107/S1600536805019586 ]

₂-Aqua-bis(₂-trifluoroaceto-²O,O')bis[bis(pyridine-N)(trifluoroacetato-O)cobalt(II)]

J. C. Burley and T. J. Prior

Online 30 June 2005

Key indicators

• Single-crystal X-ray study
• T = 180 K
• Mean (C-C) = 0.010 Å
• Disorder in main residue
• R factor = 0.079
• wR factor = 0.240
• Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          7       
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C1B     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C3B     
PLAT731_ALERT_1_B Bond    Calc     0.96(5), Rep   0.962(10) ......       5.00 su-Rat
              OW   -H1      1.555   1.555                                       
PLAT731_ALERT_1_B Bond    Calc     0.96(5), Rep   0.961(10) ......       5.00 su-Rat
              OW   -H2      1.555   1.555                                       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom F1C     has ADP max/min Ratio .............       3.20 prolat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C8A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.10 Deg.  
              F2A  -C2B  -F2F     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.80 Deg.  
              F2E  -C2B  -F2B     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.00 Deg.  
              F8E  -C8B  -F8B     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.50 Deg.  
              F8A  -C8B  -F8F     1.555   1.555   1.555                         

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

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster