(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o881 [ doi:10.1107/S1600536808010659 ]

5,6-Dichloro-2-(3-methoxyphenyl)isoindoline-1,3-dione

O. Büyükgüngör and M. Odabasoglu

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.071
wR factor = 0.170
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl2    ..  O1      ..       2.89 Ang. 

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.116
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.430
           From the CIF: _refine_ls_abs_structure_Flack_su    0.130
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT033_ALERT_2_C Flack Parameter Value Deviates from zero .......       0.43      
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.65 mm   
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      

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           26.00
           From the CIF: _reflns_number_total               2687
           Count of symmetry unique reflns         1575
           Completeness (_total/calc)            170.60%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1112
           Fraction of Friedel pairs measured     0.706
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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