(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o863-o864 [ doi:10.1107/S1600536804009183 ]

Rerefinement of triethylammonium iodide from new intensity data at low temperature

H.-W. Lerner, F. Schödel, D. Eckensberger and M. Bolte

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (Please check) = 0.000 Å
R factor = 0.025
wR factor = 0.071
Data-to-parameter ratio = 18.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      27.00 Perc. 

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.500
           From the CIF: _refine_ls_abs_structure_Flack_su    0.130
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.50       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.31       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C1     
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio 

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           27.54
           From the CIF: _reflns_number_total                464
           Count of symmetry unique reflns          254
           Completeness (_total/calc)            182.68%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       210
           Fraction of Friedel pairs measured     0.827
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 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
   3 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