(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o4123-o4124 [ doi:10.1107/S1600536807045977 ]

3-Bromo-1-(2,4-dichlorophenyl)-2-methoxy-3-(4-methoxyphenyl)propan-1-one-2-bromo-3-(3-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)-3-methoxypropan-1-one (0.91/0.09)

R. J. Butcher, J. P. Jasinski, B. Narayana, A. N. Mayekar and H. S. Yathirajan

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.048
wR factor = 0.156
Data-to-parameter ratio = 23.4

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C2     ..  Cl3     ..       3.12 Ang. 

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.53      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C6     ..  Cl3     ..       3.18 Ang. 

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      0.532
            Tmax scaled      0.532 Tmin scaled      0.305
PLAT793_ALERT_1_G Check the Absolute Configuration of C8     = ...          R      
PLAT793_ALERT_1_G Check the Absolute Configuration of C9     = ...          R      

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

   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check