(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1637-o1638 [ doi:10.1107/S1600536805013620 ]

Ethyl 3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine-1-carboxylate

G.-W. Rao, J. Yan and W.-X. Hu

Online 14 May 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.034
wR factor = 0.098
Data-to-parameter ratio = 7.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C4     -   C5      ..       7.40 su    

Alert level C
STRVA01_ALERT_4_C           Flack parameter is too small
           From the CIF: _refine_ls_abs_structure_Flack   -1.000
           From the CIF: _refine_ls_abs_structure_Flack_su    2.000
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       2.00       
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......      -1.00       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.99       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C15     ..       6.50 su    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C17 H16 N4 O2                                                     

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           25.17
           From the CIF: _reflns_number_total               1468
           Count of symmetry unique reflns         1468
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion