Acta Cryst. (2004). E60, m495-m497  [ doi:10.1107/S1600536804006774 ]

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

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

Key indicators

• Single-crystal X-ray study
• T = 163 K
• Mean (C-C) = 0.008 Å
• R factor = 0.042
• wR factor = 0.119
• 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
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
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     
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     

Alert level C
PLAT213_ALERT_2_C Atom F3      has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom F5      has ADP max/min Ratio .............       3.90 prolat
PLAT213_ALERT_2_C Atom F6      has ADP max/min Ratio .............       3.50 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.86 Ratio 
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 ....         O8     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C15     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C18     
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 ....         C7     

PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C10     

PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.42 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.845(11) ......       3.64 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.843(11) ......       3.64 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O1W  -H2#     1.555   1.555                                       

   1 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  20 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
  19 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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