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Acta Cryst. (2009). E65, o1114  [ doi:10.1107/S1600536809014135 ]


G. Ganesh, C. Sivaraj, P. S. Kannan, N. Raaman and A. SubbiahPandi

Online 25 April 2009

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C Value of measurement temperature given = 293.000 Value of melting point given = 0.000 STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.700 From the CIF: _refine_ls_abs_structure_Flack_su 0.600 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.60 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.70
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 33.25 From the CIF: _reflns_number_total 2418 Count of symmetry unique reflns 1424 Completeness (_total/calc) 169.80% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 994 Fraction of Friedel pairs measured 0.698 Are heavy atom types Z>Si present no PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C3 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 8 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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