(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o747 [ doi:10.1107/S1600536809008113 ]

N,N'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-1,3-diamine

R. Kia, H.-K. Fun and H. Kargar

Online 14 March 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.079
Data-to-parameter ratio = 45.5

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.229     0.586
            Tmin and Tmax expected:      0.157     0.589
            RR =      1.471
            Please check that your absorption correction is appropriate.
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
PLAT060_ALERT_4_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.46      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C19 H20 Br2 N2                                                   

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           37.50
           From the CIF: _reflns_number_total               9454
           Count of symmetry unique reflns         5519
           Completeness (_total/calc)            171.30%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3935
           Fraction of Friedel pairs measured     0.713
           Are heavy atom types Z>Si present        yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 5 Informative message, check