(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o137-o138 [ doi:10.1107/S1600536803028812 ]

Bis(2,4,6-trichlorophenyl) 2-ethylmalonate

C. Wentrup, J. Buchanan, K. A. Byriel and C. H. L. Kennard

Online 24 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.103
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               3352
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3589
           Completeness (_total/calc)             93.40%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2A   ..  Cl2A     =       3.44 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C17 H10 Cl6 O4                                                    

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               3352
           From the CIF: _diffrn_reflns_limit_ max hkl    7.    9.   20.
           From the CIF: _diffrn_reflns_limit_ min hkl   -1.  -10.  -20.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   10.   20.
           Calculated minimum hkl   -9.  -10.  -20.

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion