(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2646-o2648 [ doi:10.1107/S1600536805022695 ]

Brucinium toluene-4-sulfonate trihydrate at 130 K

G. Smith, U. D. Wermuth, P. C. Healy, D. J. Young and J. M. White

Online 23 July 2005

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.004 Å
R factor = 0.049
wR factor = 0.088
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S1C    -   O11C    ..      12.34 su    

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O11C    has ADP max/min Ratio .............       4.00 prolat
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1C    -   O12C    ..       5.68 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1C    -   C2C     ..       5.19 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1C    -   C6C     ..       6.79 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4D    -   C41D    ..       5.19 su    
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.45       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.27       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.06       

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           27.58
           From the CIF: _reflns_number_total              12628
           Count of symmetry unique reflns         6886
           Completeness (_total/calc)            183.39%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5742
           Fraction of Friedel pairs measured     0.834
           Are heavy atom types Z>Si present        yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   1 ALERT type 4 Improvement, methodology, query or suggestion