Acta Cryst. (2004). E60, m492-m494  [ doi:10.1107/S1600536804006762 ]

Aquabis(tetrahydrofuran)hexakis(trifluoroacetato)(₃-oxo)copper(II)diiron(III)

M. M. Amini, M. Yadavi and S. W. Ng

Online 31 March 2004

Key indicators

• Single-crystal X-ray study
• T = 163 K
• Mean (C-C) = 0.007 Å
• R factor = 0.039
• wR factor = 0.109
• Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors ....         C4     

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.58 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....         O3     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C18     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C2     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C6     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C8     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C10     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.684     0.862
            Tmin and Tmax expected:      0.584     0.858
            RR =      1.166
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.17       
PLAT213_ALERT_2_C Atom F5      has ADP max/min Ratio .............       3.80 prolat
PLAT213_ALERT_2_C Atom F6      has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.84 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O2     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O5     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O6     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O7     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        O11     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C15     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Cu1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C12     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Fe1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.41 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  F10    ..  C1      ..       2.96 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       

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

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

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