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Acta Cryst. (2009). E65, o347  [ doi:10.1107/S1600536809001536 ]


H.-K. Fun, R. Kia, A. C. Maity and S. Goswami

Online 17 January 2009

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C Value of measurement temperature given = 100.000 Value of melting point given = 0.000 PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 7.00 PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang.
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 37.90 From the CIF: _reflns_number_total 6726 Count of symmetry unique reflns 3540 Completeness (_total/calc) 190.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3186 Fraction of Friedel pairs measured 0.900 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero ....... 0.13 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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