(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2236 [ doi:10.1107/S1600536808034843 ]

A redetermination at low temperature of the structure of triethylammonium bromide

N. H. Munro and L. R. Hanton

Online 31 October 2008

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.006 Å
R factor = 0.020
wR factor = 0.058
Data-to-parameter ratio = 24.1

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =    90.000
            Value of melting point given =     0.000
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.320
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C1     -   C2     ...       1.42 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           25.46
           From the CIF: _reflns_number_total                555
           Count of symmetry unique reflns          282
           Completeness (_total/calc)            196.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       273
           Fraction of Friedel pairs measured     0.968
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero .......       0.32      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check