Acta Cryst. (2006). E62, m405-m407  [ doi:10.1107/S1600536806003394 ]

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

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

Online 3 February 2006

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.004 Å
• R factor = 0.030
• wR factor = 0.078
• Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ru     -   C21     ..       5.20 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ru     -   C22     ..       6.71 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe     -   C14     ..       6.05 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe     -   C15     ..       7.19 su    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for          P     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01       
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     ..  O3      ..       2.84 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               7095
           Count of symmetry unique reflns         4192
           Completeness (_total/calc)            169.25%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2903
           Fraction of Friedel pairs measured     0.693
           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
   7 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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