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Acta Cryst. (2006). E62, m475-m477  [ doi:10.1107/S1600536806004235 ]

tert-Butyl isocyanide-1[kappa]C-di-[mu]-carbonyl-2:3[kappa]4C-nonacarbonyl-1[kappa]3C,2[kappa]3C,3[kappa]3C-triangulo-diironosmium

C. Evans, L. J. Farrugia and M. Tegel

Online 10 February 2006

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89
Author Response: Data were processed with MakeHKLF5 to give HKLF5.HKL file which was used for refinement. 445 reflections most badly affected by the twinning were removed (predicted partial overlaps). 



Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.61
           From the CIF: _diffrn_reflns_theta_full          27.61
           From the CIF: _reflns_number_total               4158
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4655
           Completeness (_total/calc)             89.32%


Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.215     0.452
            Tmin and Tmax expected:      0.167     0.458
            RR =      1.304
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.30       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O14    -   C14     ..       5.72 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C13     ..       5.23 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe2    -   C14     ..       6.78 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe2    -   C22     ..       5.12 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe2    -   C23     ..       5.18 su    
PLAT320_ALERT_2_C Check Hybridisation of  C14    in Main Residue .          ?     
PLAT320_ALERT_2_C Check Hybridisation of  C24    in Main Residue .          ?     


   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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