(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1954 [ doi:10.1107/S1600536808029085 ]

(S)-(-)-6-(4-Bromophenyl)-2,3,5,6-tetrahydrothiazolo[2,3-b]imidazolium hydrogen oxalate

T. Minor and M. Chruszcz

Key indicators

Single-crystal X-ray study
T = 89 K
Mean (C-C) = 0.004 Å
R factor = 0.032
wR factor = 0.074
Data-to-parameter ratio = 17.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.40      
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1     -   H1O    ...       1.03 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  O3      ..       3.11 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang. 
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          8      
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      

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           29.10
           From the CIF: _reflns_number_total               4061
           Count of symmetry unique reflns         2375
           Completeness (_total/calc)            170.99%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1686
           Fraction of Friedel pairs measured     0.710
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C7     ...          S      

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

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check