(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2315-o2317 [ doi:10.1107/S1600536805019732 ]

2-(Biphenyl-4-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

M. Mahendra, K. Jayalakshmi, Basappa, K. S. Rangappa, M. A. Sridhar and J. Shashidhara Prasad

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.045
wR factor = 0.110
Data-to-parameter ratio = 23.8

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.400
           From the CIF: _refine_ls_abs_structure_Flack_su    0.080
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.40       
PLAT128_ALERT_4_C Non-standard setting of Space group Pca21   ....    Pbc21         
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S14     

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           32.45
           From the CIF: _reflns_number_total               5640
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   19.   27.
           From the CIF: _diffrn_reflns_limit_ min hkl   -9.  -19.  -27.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   20.   33.
           Calculated minimum hkl   -9.  -20.  -33.
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           32.45
           From the CIF: _reflns_number_total               5640
           Count of symmetry unique reflns         3422
           Completeness (_total/calc)            164.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2218
           Fraction of Friedel pairs measured     0.648
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   2 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion