[HTML version][PDF version] [Buy article online]

[Contents scheme]

Acta Cryst. (2003). E59, m1091-m1093  [ doi:10.1107/S1600536803024760 ]

A new polymorph of [(S)-(-)-2-aminomethyl-1-ethylpyrrolidine-[kappa]2N,N'](1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate

M. D. Jones, F. A. Almeida Paz, J. E. Davies, B. F. G. Johnson and J. Klinowski

Online 8 November 2003

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5262
Author Response: The crystal (the largest available from several batches) was a very thin plate (minimum dimension 0.02 mm) and diffracted weakly at high angles. Applying a cut-off at 2/q = 21.96 /%resolution results in a good number of relections observed at the 2/s level and a good merging R value. Collection of higher-angle data is only likely to be possible using a synchrotron or a rotating-anode source. Given the good quality of the structure refinement using this data set, efforts in this direction are not warranted. 
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      21.96 Deg.
Author Response: Please, see our response to _vrf_THETM01. 
PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low ..............      21.96 Deg.
Author Response: Please, see our response to _vrf_THETM01. 

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.98
Author Response: Please, see our response to _vrf_THETM01. 

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            non-centrosymmetric structure, where ZMAX > 18
            sine(theta)/lambda                0.5262
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.2552
Author Response: Please, see our response to _vrf_THETM01. 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C7     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C9     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C10     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Rh1     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         S1     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C16     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.65       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C8     -   C15      =       1.37 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C12      =       1.35 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           21.96
           From the CIF: _reflns_number_total               2212
           Count of symmetry unique reflns         1357
           Completeness (_total/calc)            163.01%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       855
           Fraction of Friedel pairs measured     0.630
           Are heavy atom types Z>Si present          yes


   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 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
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster