Acta Cryst. (2009). E65, m1033-m1034  [ doi:10.1107/S1600536809030165 ]

Di--cyanido-1:2²C:N,2:3²N:C-hexacyanido-1³C,3³C-tetrakis(1,10-phenanthroline)-1²N,N';2⁴N,N';3²N,N'-1,3-dicobalt(III)-2-iron(II) tetrahydrate

Y. Zhang, A.-H. Yuan, H. Zhou, J.-X. Guo and L. Liu

Online 8 August 2009

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.003 Å
• Disorder in solvent or counterion
• R factor = 0.031
• wR factor = 0.079
• Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co1    --  C2      ..      11.55 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co1    --  C7      ..      10.31 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co1    --  C8      ..      11.01 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co2    --  C5      ..      11.74 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N1      ..      11.02 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N2      ..      14.18 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N9      ..      19.54 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N10     ..      18.64 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N11     ..      25.53 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N12     ..      12.09 su   
PLAT432_ALERT_2_B Short Inter X...Y Contact  C18    ..  O4B     ..       2.86 Ang. 
PLAT063_ALERT_4_B Crystal Size Likely too Large for Beam Size ....       0.74 mm   

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.78 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       5.18 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  C6      ..       8.85 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    --  C1      ..       9.34 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    --  C3      ..       9.77 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    --  C4      ..       8.73 su   
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1B    ..  H3C     ..       2.12 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C17    ..  O4B     ..       2.98 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        300 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             

Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C12    -C20           1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C24    -C32           1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C36    -C44           1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C48    -C56           1.41 Ang. 
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.96      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT302_ALERT_4_G Note Anion/Solvent Disorder ....................      33.00 Perc.

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

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

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