(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4375-o4376 [ doi:10.1107/S1600536806035781 ]

N-(4-Bromobenzylidene)-2,4-dimethylaniline

Y.-H. Jiao, Q. Zhang and S. W. Ng

Online 13 September 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.044
wR factor = 0.137
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.18      
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.937
            Tmax scaled      0.545 Tmin scaled      0.385
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           27.50
           From the CIF: _reflns_number_total               2708
           Count of symmetry unique reflns         1548
           Completeness (_total/calc)            174.94%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1160
           Fraction of Friedel pairs measured     0.749
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check