Acta Cryst. (2006). E62, m442-m444  [ doi:10.1107/S1600536806003503 ]

[-1C¹:2(C²,C³-)-Allyl]tetracarbonyl-1²C,2²C-(1⁵-cyclopentadienyl)(2⁵-pentamethylcyclopentadienyl)diiron(II) hexafluorophosphate

E. O. Changamu, H. B. Friedrich and M. Rademeyer

Online 8 February 2006

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean (C-C) = 0.009 Å
• R factor = 0.060
• wR factor = 0.134
• Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.350
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.35       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C4      ..       5.05 su    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.05       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C12    ...       1.39 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  F5     ..  O4      ..       2.95 Ang.  

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           31.87
           From the CIF: _reflns_number_total               6555
           Count of symmetry unique reflns         4223
           Completeness (_total/calc)            155.22%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2332
           Fraction of Friedel pairs measured     0.552
           Are heavy atom types Z>Si present        yes

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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